Chemistry

Design and Synthesis of a Room-Temperature Superconductor for Chip Integration: A Hydrogen-Rich Lithium Hydride Approach

Authors: Laurence Douglas Fink
Comments: 25 Pages.

The document titled "Design and Synthesis of a Room-Temperature Superconductor for Chip Integration: A Hydrogen-Rich Lithium Hydride Approach" explores the development of a novel superconducting material that operates at room temperature and can be integrated into chip fabrication processes. The approach focuses on creating a modified hydrogen-rich lithium hydride compound (LiHu2086) doped with sulfur and hydrogen, alongside graphene-like layers to enhance electron mobility and stabilize superconducting properties at ambient conditions.The work emphasizes a multi-step process, including material composition, structure design, and advanced deposition techniques such as Atomic Layer Deposition (ALD), Chemical Vapor Deposition (CVD), and Molecular Beam Epitaxy (MBE). A 2D layered structure is proposed to achieve high electron mobility, and strain engineering is applied to tune superconducting properties.High-throughput synthesis and characterization methods are used to optimize the material’s properties, leveraging machine learning and combinatorial chemistry. Once synthesized, the material is tested for its superconducting characteristics under ambient pressure and at room temperature. The study further proposes the integration of this material into semiconductor technology, including potential applications in quantum computing devices like Josephson junctions and superconducting transistors.In conclusion, the document outlines a comprehensive framework for the experimental synthesis and potential chip integration of a room-temperature superconductor, providing a pathway to its practical application in next-generation electronics.
Category: Chemistry

Tof and Ton Evolution in Heterogeneous Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 32 Pages.

The review article shows the evolutionary path that turnover frequency (TOF) and turnover number (TON) have passed from "Boreskov`s Rule" to their modern definitions. From the equation catalysis rate, the second method for calculating TOF is obtained using the characteristics of catalyst material. Was prooved the possibility of obtaining TOF in two ways - using the characteristics of catalysis process and using the characteristics of the catalyst and reagents. The equivalence of two methods of TOF calculation is proved. It turned out that TOF is not a complete and unambiguous characteristic of the catalyst, as it was usually believed. TOF is only partially dependent on the characteristics of the catalyst material. It turned out that TOF is not a characteristic of a catalyst, but of a "catalyst + reagents" system, and its value directly depends on the state of their oxidation. It is proposed to use the list of oxidation states of chemical elements as the main tool in the selection of catalysts. The Sabatier principle limits the TOF and TON values by limiting the multielectron transitions when the oxidation state of the active sites of the catalyst changes. An explanation for the effect of overcoming the Sabatier prohibition is given, in which external synchronous action on the catalyst makes it possible to achieve a catalytic reaction speed higher than the Sabatier maximum.
Category: Chemistry

Thermoelectronic Phenomena in Heterogeneous Catalysis: Positive Feedbask Loop on Temperature in the Catalytic Cycle

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 16 Pages.

The mechanism of heterogeneous catalysis taking into account the influence of temperature is briefly considered in the development of the concept "electron as a catalyst". Here the catalytic cycle includes the heat transfer and electron generation besides the mass transfer. The mechanism of temperature influence in heterogeneous catalysis is realised through the generation of electrons in a positive feedback loop. This mechanism involves the Edison and Seebeck thermoelectronic effects. The catalytic cycle of heterogeneous catalysis is supplemented with a thermoelectronic stage. The thermoelectronic stage of catalysis involves heat transfer and electron generation. Energy transfer to the active centre of the catalyst is an integral part of the catalytic cycle. Energy transfer is considered as a positive temperature feedback loop. The generation of electrons in the positive feedback loop and their transfer to the reactants leads to an increase in reactivity of the reactants. The positive temperature feedback loop leads to an exponential (sigmoidal) dependence of the reaction rate. Keywords: "electron as a catalyst" concept, thermoelectronic stage of catalysis, positive feedback loop, donor-acceptor mechanism of catalysis, Seebeck effect, Edison effect.
Category: Chemistry

The Concept of Electron as a Catalyst is the Key to Unlocking the Secrets of Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 26 Pages.

The discovery of electron and electric field catalysis led to the need to clarify and change the basic postulates of catalysis. The emergence of the "electron as a catalyst" concept revealed the contradictions of the current catalysis paradigm. The concept made it possible to formulate a new paradigm of catalysis. The article focuses on the most important aspects of the new paradigm of catalysis. The features of the general mechanism of catalytic reactions are considered. The origin of the laws of catalysis from the mechanisms of catalysis has been considered. In the model of the unified mechanism of catalysis, the stages of fundamental interaction and the stage of chemical interaction of the participants are distinguished. At the stage of fundamental interaction, the redox cycle of catalysis is realized. At this stage, there is an increase in the reactivity of the reagents. From the mechanisms of catalysis, the laws of catalysis as a function of the substance characteristics of the participants of the catalytic reaction are derived. Key words: redox cycle, the concept of "electron as a catalyst", the concept of two fundamental catalysts, the concept of the oxidation state, the relay donor-acceptor mechanism of catalysis, the laws of catalysis, the universal law of catalysis, the new paradigm of catalysis.
Category: Chemistry

Laws of Homogeneous Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 12 Pages.

The proton donor-acceptor mechanism of catalysis makes it possible to study catalytic reactions at the elementary particle level, which made it possible to obtain the laws of homogeneous catalysis. The main characteristics of homogeneous catalysis were obtained from the rate law. The main parameter in the formulas of the laws of homogeneous catalysis is the total electric charge obtained by the reactants. It was shown that in such dissimilar and different types of catalysis as homogeneous and field catalysis, the same mechanism of catalysis is realized. This mechanism is based on the transfer of electric charges to the reagents by means of protons and electrons. The proton and electron donor-acceptor mechanisms are charge-symmetric mechanisms of catalysis. The difference between the proton donor-acceptor mechanism of homogeneous catalysis and the electronic donor-acceptor mechanism of field catalysis lies in the electrical charge carriers. The donor-acceptor mechanism claims to be a universal mechanism of catalysis. The key factor leading to a decrease in the activation energy of a chemical reaction is the change in the charge state of the reactants. A generalized law is obtained, from which the laws of homogeneous and field catalysis follow as particular results.
Category: Chemistry

Laws of Heterogeneous Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 22 Pages.

Based on the generalization of experimental and theoretical studies in the field of catalysis, three basic laws of heterogeneous catalysis were discovered. From the formula of the catalysis rate law, the most important characteristics of catalysis are obtained - the reaction output, TOF and TON. Formulas for calculating the characteristics of catalysis using the characteristics of catalyst substance are given. A new concept of heterogeneous catalysis has been developed, in which the role of catalysts in the mechanism of accelerating chemical reactions has been revised. The oxidation states of the reactants and active sites of the catalyst are used as parameters in the formulas of the laws of catalysis. It follows from the laws of catalysis that oxidation states are such important characteristics of catalyst substance and reagents, that they directly affect the mechanism of catalysis itself and set the values of the most important characteristics of catalysis. As the main tool in the selection of catalysts, it is necessary to use the list of oxidation states of chemical elements known in chemistry. Based on the laws of catalysis, new definitions of catalyst and catalysis are given. The class of catalysts is expanded. Material catalysts are complemented by field catalysts. The substantiation of catalysis as a fundamental direction in science is given.
Category: Chemistry

Electric Field - Induced Catalysis: Laws of Field Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 17 Pages.

The article explores a new type of catalysis - electric field catalysis. The laws of field catalysis are given. The characteristics of the electric field are determined, which set the values of the characteristics of the field catalysis. Field catalysis and field catalyst do not fit into the traditional definition of catalysis and catalyst, which may require a revision of the terminology of catalysis. The field is a more versatile catalyst compared to material catalysts, both in terms of its application to a wider range of chemical reactions, and in the ability to control the rate and selectivity. It is shown that a common donor-acceptor mechanism of catalysis is realized in heterogeneous and field catalysis. Generalized formulas are obtained, from which, as partial results, the laws of heterogeneous and field catalysis follow. New definitions of catalyst and field catalysis are given. The class of material catalysts has been expanded and supplemented with field catalysts.
Category: Chemistry

Electrolysis as a Type of Catalysis: the Same Mechanism, General Laws and the Single Nature of Catalysis and Electrolysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 16 Pages.

Electrolysis throughout its history has not been studied for the relationship between the nature of electrolysis and the nature of catalysis. The article makes a generalization of catalysis and electrolysis and reveals common features for these two fundamental processes. The concept of "electron as a catalyst" substantiates that electrolysis is a type of catalysis. The catalysts in electrolysis are electrons. A comparison of the mechanisms of electrolysis and catalysis is made. The mechanisms of electrolysis and catalysis are the same type of mirror-symmetric donor-acceptor mechanisms. In these mechanisms, the transfer of electric charges is realized. Electrolysis, as a catalytic process, has characteristics that are inherent to catalysis. These characteristics are the law of rate of electrolysis, the TOF of electrolysis, and the TON of electrolysis. Catalysis and electrolysis share common laws and a common genesis of laws. Faraday's law of electrolysis follows directly from the universal law of catalysis. Confirmation of the common nature of catalysis and electrolysis has been obtained. Electrolysis, as a type of catalysis, creates prerequisites for the creation of a general theory of catalysis and electrolysis.
Category: Chemistry

The Universal Law of Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 18 Pages.

The general sign and general mechanism of catalytic reactions based on the transfer of electric charges to reagents has been revealed. This mechanism of catalysis is realized on the fundamental level - on the level of interaction of elementary particles (electrons and protons). The choice of this mechanism of catalysis made it possible to obtain the general law of catalysis and private laws for other types of catalysis. The main parameter in the equation of the generalized law of catalysis is the total electric charge obtained by the reactants. In catalysis, the donor-acceptor mechanism is realized, which leads to a change in the oxidation state of the reactants and to a decrease in the activation energy of the chemical reaction. The main active factor in the donor-acceptor mechanism of catalysis is the electrical charge that transfers the catalyst to the reactants. The electric charge is a quantitative characteristic in the formula for the universal law of catalysis. From the universal law of catalysis, the laws of heterogeneous, homogeneous, combined, field catalysis, and Faraday's law of electrolysis follow as private results.
Category: Chemistry

From the "Electron as a Catalyst" Concept to the Laws of Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 27 Pages.

The model of the unified mechanism of catalytic reactions within the framework of a new paradigm of catalysis was proposed as the development of the conception "electron as a catalyst". The model of the unified mechanism of catalysis made it possible to obtain the universal law of the catalytic rate. From the universal law of catalysis, the laws of heterogeneous, homogeneous, field catalysis, and Faraday's law of electrolysis follow as particular results. The laws and equations of catalysis are the mathematical equivalents of the mechanism of catalysis. The laws of catalysis are represented by equations in which the characteristics of the substance of the catalyst and other reaction participants are parametres.
Category: Chemistry

From the "Electron as a Catalyst" Concept to a New Paradigm of Catalysis

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 31 Pages.

The article proposes a new paradigm of catalysis. It is developed as a natural continuation of the advanced concepts in catalysis, such as "electron as a catalyst", "proton as a catalyst", and "oxidation state concept". The goal of the new catalysis paradigm is to reveal the general mechanism of catalytic reactions and to derive the laws of catalysis. The new paradigm of catalysis is based on the idea that two universal catalysts exist in nature that can increase the reactivity of chemical substances. The catalysts in all types of catalysis are fundamental objects of the microcosm - elementary particles: the electron and the proton. In the new paradigm, numerous substances that have traditionally been considered catalysts are assigned the role of precursors of catalysts. In the reaction, they mediate the transfer of electrons and protons. The common mechanism in various types of catalysis is a mechanism based on the transfer of electric charges by electrons and protons and on the change in the oxidation state of the reactants with their participation. Changing the state of oxidation of reactants, the formation of radicals leads to an increase in their reactivity. A model of the relay donor-acceptor mechanism as a universal mechanism of catalysis was proposed. The new paradigm of catalysis has made it possible to reveal the universal mechanism of catalytic reactions and to solve the main problem of catalysis - to obtain a single universal law of catalysis. From the universal law of catalysis, the laws of heterogeneous, homogeneous, field catalysis, and Faraday's law of electrolysis follow as particular results. The laws of catalysis are represented not by empirical equations, but by mathematical relations in which the parameters are chemical and physical characteristics of the catalyst, precursor, and reagents. The new paradigm shows that catalysis is a universal and fundamental natural phenomenon. The concept of two fundamental catalysts leads to the conclusion that all chemical reactions are catalytic. They are realized by a single universal mechanism of catalysis. In those reactions that are carried out without the presence of additional substances and are not traditionally considered catalytic, the catalysts are an electron or a proton. In these reactions, one of the reactants plays the role of a precursor and a donor of elementary particles.
Category: Chemistry

Catalysis: a Fundamental Phenomenon at the Interface Between Sciences and Disciplines

Authors: Volodymyr Kaplunenko, Mykola Kosinov
Comments: 42 Pages.

The article presents a study of previously obtained laws of catalysis for their fundamental and interdisciplinary nature. It follows from the laws of catalysis that catalysis belongs to the class of chemical and physical phenomena. The laws of catalysis and the formulas for calculating TOF and TON are combinations of quantities of chemical and physical nature. The main mystery of catalysis for many years has been the undisclosed role of oxidation states in the mechanism of catalysis. The field of application of oxidation states in catalysis has expanded. The oxidation states have been used for a new purpose as parameters in the laws and formulas of catalysis. It has been shown that in catalysis it is necessary to consider not only the oxidation states of the catalyst, but also the oxidation states of the reactants. The concept of oxidation states as quantitative values proved to be the main missing link that made it possible to obtain the laws of catalysis. The key role of the oxidation states of the catalyst and reagents in the donor-acceptor mechanism of catalysis has been demonstrated. The list of oxidation states of chemical elements known in chemistry can be applied as a tool for the selection of catalysts. The role and place of electric charges in the mechanism of catalysis and in the laws of catalysis have been shown. A new field of application of Faraday's constant in chemistry is outlined. In addition to its well-known use in the law of electrolysis and in the Nernst and Goldman equations, the Faraday constant has marked itself in catalysis and is included as an interaction constant in the laws of catalysis. The signs of the fundamentality of catalysis are given and the place of the laws of catalysis in the family of fundamental physical laws is shown. The laws of catalysis complement the family of fundamental laws of Nature.
Category: Chemistry

Magnetoelectric, Dielectric, and Magnetic Investigations of Multiferroic NixCo1−xFe2O4−SryBa1−yNb2O6 Composites

Authors: R. Köferstein, M. S. Wartmann, S. G. Ebbinghaus
Comments: 48 Pages.

Magnetoelectric (NixCo1-xFe2O4)0.3-(SryBa1-yNb2O6)0.7 composites with a 0-3 connectivity and different cation stoichiometries were synthesized via a classical mixed-oxide method. XRD patterns of all ceramics show reflections of the target phases SryBa1-yNb2O6 and NixCo1-xFe2O4. The influence of stoichiometry of the ferrimagnetic and ferroelectric phase on the magnetoelectric behavior was studied on composites with composition of (NixCo1-xFe2O4)0.3-(Sr0.5Ba0.5Nb2O6)0.7 and (NiFe2O4)0.3-(SryBa1-yNb2O6)0.7. The magnetic Curie temperature increases with nickel content. However, the saturation magnetizations as well as the Curie temperatures of the composites are always lower than the ones of bulk NixCo1-xFe2O4 samples. The maximum magnetoelectric coefficient (αME) rises with increasing nickel content from 40 (x = 0) to 180 µV Oe-1 cm-1 (x = 1) in accordance with the dynamic magnetostriction coefficient. The evolution of αME of (NiFe2O4)0.3-(SryBa1-yNb2O6)0.7 composites shows an increase with strontium content up to y 0.5. Higher strontium content leads to a significant reducing of αME.
Category: Chemistry

Dielectric Properties of Strongly Coupled Hybridized Light-Matter States

Authors: Aleksandr Avramenko
Comments: 6 Pages.

The Lorentz oscillator model is applied to a strongly coupled hybridized light-matter state. It is noted that the real part of the index undergoes rapid change in the area of the so-called "dark states." This property of hybridized light-matter states could allow them to function as unorthodox materials in which their absorptive and refractive properties of are selectively manipulated. In this manuscript, basic properties of hybrid light-matter states are reviewed. The Lorentz oscillator model is then applied to two types of light-matter states, one formed from a coupling of a single exciton and a single cavity photon, and one formed from coupling two excitons to a cavity photon.
Category: Chemistry

Pauli Principle, Chemical Bonding and Atomic Orbitals

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 2 Pages.

According to the Pauli principle, two or more identical electrons cannot reside in the same orbital. But, it is necessary to clarify which orbitals are meant - atomic or molecular, and to consider the Pauli principle in more detail.
Category: Chemistry

Pauli Principle, Chemical Bonding and Atomic Orbitals (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 2 Pages. In Russian

According to the Pauli principle, two or more identical electrons cannot reside in the same orbital. But, it is necessary to clarify which orbitals are meant - atomic or molecular, and to consider the Pauli principle in more detail.

Согласно принципу Паули два и более тождественных электрона не могут находится на одной орбитали. Но, необходимо уточнить какие орбитали имеются ввиду - атомные или молекулярные, и более подробно рассмотреть принцип Паули.
Category: Chemistry

[Experiments Testing the Theory of] Molecule Aging

Authors: Ping Song, Yining Dong, Xue Gong, Mingbo Ruan, Xuanhao Mei, Weilin Xu
Comments: 11 Pages.

We propose one new concept of "aging of molecules" with no apparent structural changes, which is different from the traditional one with the breaking of chemical bond. Now, IR spectra for the traditional water molecules were changed after long-term electron impact and different potential treatment. Moreover, the performance for hydrogen evolution reaction (HER) using water solution after treatment was decreased obviously. The Density Functional Theory (DFT) calculations indicated the lower activity for HER is origin from comes from the shortened O-H bond length. We hope the construction of new instrument platform with ultrahigh sensitivity and resolution and new theoretical model describing new aging molecules can induce positive effect in energy and life area.
Category: Chemistry

Proposal of a Microbial Route for the Synthesis of the Rare Tsumeb Mineral Sohngeite, Ga(OH)3

Authors: Hans Hermann Otto
Comments: 4 Pages.

Microbes seem to play an important role in the formation of rare minerals as recently indicated by the synthesis of dioptase. We propose the synthesisof rare Tsumeb minerals such as sohngeite or stottite via microbe activities.
Category: Chemistry

The Bouguer-Lambert-Beer Absorption Law: Spectrophotometry in Electrolyte Solutions

Authors: Yu. E. Zevatskiy, S. S. Lysova, T. A. Skripnikova, S. V. Voronab, L. V. Myznikov
Comments: 19 Pages. : Bouguer—Lambert—Beer Absorption Law, UV/Vis spectrophotometry, strong and weak electrolytes, molar absorption coefficient.

The Bouguer—Lambert—Beer absorption law is one of the key laws in spectrophotometric research. Over the last few decades, the researchers have pointed out a number of factors that influence the validity of this law. The paper shows that for the weak electrolytes with the formal linear dependence of the absorbance on the concentration А = f(C) with the correlation coefficient r ≈ 0.99 and more, a major deviation of the experimentally determined molar absorption coefficient εobs from the Bouguer—Lambert—Beer Absorption Law can be observed, and it depends on the concentration of the electrolyte solution.The article presents experimental and calculated data illustrating the reasons that lead to the instability of the molar absorption coefficient εobs ≠ const in the solutions with the concentration of less than 10—3 mol/l. It is suggested that, for precise spectrophotometric measurements, the εobs = f(C) dependance, rather than А = f(C), is the most informative one. First time a theoretical model is offered, that reliably describes the εobs = f(C) dependences for the electrolytes of various strengths, which can be instrumental for the further, more detailed studies and analyses of equilibrium in electrolyte solutions, using the innovative method of concentration spectrophotometry.
Category: Chemistry

The Nature of the Chemical Bond and the Principle of Particle Identity

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 6 Pages.

Using only classical interactions between electrons and atomic nuclei, it is impossible to correctly describe a chemical bond. But, applying the principle of particle identity, quantum mechanics can formally explain the energy of a chemical bond by the delocalization of electrons (exchange energy). The bond electrons are delocalized, equivalent and indistinguishable, and as a consequence, according to the Heisenberg uncertainty principle, fundamentally have no position. That is, when a chemical bond is formed, there are no individual electrons and cannot be, which is due to the quantum nature of the bond.
Category: Chemistry

The Nature of the Chemical Bond and the Principle of Particle Identity (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 7 Pages.

Using only classical interactions between electrons and atomic nuclei, it is impossible to correctly describe a chemical bond. But, applying the principle of particle identity, quantum mechanics can formally explain the energy of a chemical bond by the delocalization of electrons (exchange energy). The bond electrons are delocalized, equivalent and indistinguishable, and as a consequence, according to the Heisenberg uncertainty principle, fundamentally have no position. That is, when a chemical bond is formed, there are no individual electrons and cannot be, which is due to the quantum nature of the bond.Используя только классические взаимодействия между электронами и ядрами атомов, корректно описать химическую связь невозможно. Но, применяя принцип тождественности частиц, квантовая механика формально может объяснить энергию химической связи, делокализацией электронов (обменная энергия). Электроны связи делокализованны, эквивалентны и неразличимы, и как следствие, согласно принципу неопределенности Гейзенберга, принципиально не имеют никакого положения. То есть, при образовании химической связи, индивидуальных электронов нет и быть не может, что обусловлено квантовой природой связи.
Category: Chemistry

Choosing the Wavelength for Spectrophotometric Determination of Thermodynamic Dissociation Constants

Authors: T. A. Skripnikova, S. S. Lysova, Yu. E. Zevatskiy
Comments: 20 Pages.

Thermodynamic dissociation constant is of crucial importance for a wide range of utilitarian and research purposes, being a key physical and chemical parameter of a compound. Analytical wavelength is one of the parameters determined through the spectrophotometric determination of dissociation constants. The article offers an outline of the published approaches to the determination of the wavelength using the traditional method of spectrophotometric titration and introduces the new method of concentration spectrophotometry that measures this parameter with utmost accuracy.
Category: Chemistry

Pesticide Residues in Children’s Diets A Comprehensive Review of Health Risks, Agroecology, and Policy Implications

Authors: Thiago M. Nóbrega
Comments: 11 Pages.

The presence of pesticide residues in children's diets is a significant public health concern. This comprehensive review examines the prevalence of pesticide residues in children's diets, the potential health risks associated with exposure to these chemicals, and the role of agroecology in promoting healthier food options. I've conducted a literature review, comparative analysis, policy analysis, and case studies to gain a deeper understanding of this issue and identify potential policy changes and interventions needed to address it. My findings indicate that promoting agroecology and organic food production can reduce the reliance on chemical pesticides and provide healthier food options for children. Furthermore, implementing and expanding farm-to-school programs and prioritizing organic food in school feeding programs can help reduce children's exposure to pesticide residues. By raising public awareness and investing in research on the health impacts of pesticide residues, we can work towards creating a safer and healthier food system for future generations.
Category: Chemistry

Do the Elements Sign their Name in the Spectral Lines?

Authors: Tzimon Barto
Comments: 9 Pages.

My study concerns the elusive patterns of the chemical elements' spectral lines as they appear in the region of that spectrum visible to the naked eye.A musical chromatic scale is superimposed over the standard system measuring the frequencies of each element's spectra.The interval between the base of the measurement - "0" - and that area on the chromatic scale where the intensity of an element's spectra is at its weakest and at its strongest provide the clues necessary for determining a pattern ultimately found in 90 out of the 98 naturally occurring elements. My short paper on the subject reveals exactly how this conclusion is reached. The data I used are tables provided by the NIST Atomic Spectra Database and NIST Standard Reerence Database.
Category: Chemistry

Determination of the Ion Mobility in IPA by the Statistical Method of Finding Values of the Components of Binary Sums

Authors: Yu. E. Zevatskiy
Comments: 8 Pages.

The values of limiting mobilities of 29 organic and inorganic ions in isopropyl alcohol were determined by the method of the nonlinear regression. The experimentally determined values of the molar specific limiting conductivity of salts, acids and bases obtained by the conductometric and potentiometric measurements in isopropyl alcohol.
Category: Chemistry

Application of a Conductometric Method to Research the Protolytic Equilibria in Isopropyl Alcohol. Sodium Hydroxide is Used as a Titrant

Authors: A. V. Selitrenikov, Yu. E. Zevatskiy
Comments: 20 Pages.

The existing method to determine the dissociation constants of weak electrolytes using the direct conductometry and titration in aqueous solutions was successfully applied to the study in isopropyl alcohol medium. The sodium hydroxide was firstly applied as a titrant for the conductometric titration. Obtained values of dissociation constants of such electrolytes as: Н2СО3, HСlO4, NaOH, NaClO4, NaHCO3 in isopropyl alcohol allow to use them in potentiometric and spectrophotometric studies and ionic equilibria modeling in the presence of carbonic acid.
Category: Chemistry

Quality Evaluation of Art Materials

Authors: Nikolay Dementev
Comments: 19 Pages.

Successful usage of electrical conductance measurements in finding optimal pigment concentration for water-based ink is presented. Other possible applications of the approach are discussed.
Category: Chemistry

Artificial Intelligence, Physical Substantiation of the Chemical Bond and Synthesis of New Substances (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 6 Pages.

Given the physical justification of the chemical bond as a standing de Broglie wave of valence electrons, it is quite possible to have an accurate theoretical description of the chemical bond (molecules), which will lead to the rejection of the real synthesis of substances. The synthesis of all theoretically possible new substances is practically impossible due to the insufficiency of matter. Therefore, in the future, synthesis will inevitably move to virtual reality, where it will be produced by AI. But, this requires a strict description of the chemical bond.Учитывая физическое обоснование химической связи как стоячей волны де Бройля валентных электронов, вполне возможно точное теоретическое описание химической связи (молекул), которое приведет к отказу от реального синтеза веществ. Синтез всех теоретически возможных новых веществ, практически невозможен ввиду недостаточности материи. Поэтому, в будущем, синтез неизбежно переместится в виртуальную реальность, где его будет производить ИИ. Но, для этого нужно строгое описание химической связи.
Category: Chemistry

Artificial Intelligence, Physical Substantiation of the Chemical Bond and Synthesis of New Substances.

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 6 Pages.

Given the physical justification of the chemical bond as a standing de Broglie wave of valence electrons, it is quite possible to have an accurate theoretical description of the chemical bond (molecules), which will lead to the rejection of the real synthesis of substances. The synthesis of all theoretically possible new substances is practically impossible due to the insufficiency of matter. Therefore, in the future, synthesis will inevitably move to virtual reality, where it will be produced by AI. But, this requires a strict description of the chemical bond.
Category: Chemistry

Oxford Dictionary of Chemistry, the Seventh Edition and the Graphical Law

Authors: Anindya Kumar Biswas
Comments: 18 Pages.

We study the Oxford Dictionary Of Chemistry, the seventh edition. We draw the natural logarithm of the number of head entries, normalised, starting with a letter vs the natural logarithm of the rank of the letter, normalised. We conclude that the Dictionary can be characterised by BP(4,$beta H=0$) i.e. a magnetisation curve for the Bethe-Peierls approximation of the Isingmodel with four nearest neighbours with $beta H=0$, in the absence of external magnetic field, H.$beta$ is $frac{1}{k_{B}T}$ where, T is temperature and $k_{B}$ is the tiny Boltzmann constant.
Category: Chemistry

Chemical Bond, De Broglie Waves and Bond Multiplicity (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 20 Pages.

It is shown that the chemical bond is a purely quantum effect: when bonds are formed, the nuclei of atoms are inside the de Broglie waves of valence electrons. Moreover, the distance between chemically bound nuclei is always and for all types of bonding less than the de Broglie waves of valence electrons. Therefore, a chemical bond is a quantum mechanical effect. The physical substantiation of the multiplicity of the bond, which is the linear energy density of the chemical bond, is also given.
Показано, что химическая связь это чисто квантовый эффект: при образовании связи ядра атомов находятся внутри волн де Бройля валентных электронов. Более того, расстояние между химически связанными ядрами всегда и при всех типах связи меньше, чем волны де Бройля валентных электронов. Следовательно, химическая связь представляет собой квантово-механический эффект. Приведено также физическое обоснование кратности связи, которая представляет собой линейную плотность энергии химической связи.
Category: Chemistry

Chemical Bond, De Broglie Waves and Bond Multiplicity

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 19 Pages.

It is shown that the chemical bond is a purely quantum effect: when bonds are formed, the nuclei of atoms are inside the de Broglie waves of valence electrons. Moreover, the distance between chemically bound nuclei is always and for all types of bonding less than the de Broglie waves of valence electrons. Therefore, a chemical bond is a quantum mechanical effect. The physical substantiation of the multiplicity of the bond, which is the linear energy density of the chemical bond, is also given.
Category: Chemistry

Molecule Aging

Authors: Ping Song, Weilin Xu
Comments: 4 Pages.

We propose a new concept of "molecule aging", in which the molecules are treated by some special methods to produce some different properties but with no apparent structural changes of molecules. Such "aging" is different from the traditional concept of "aging" in which the breaking of chemical bond is involved. We hope the construction of new instrument platform with ultrahigh sensitivity and resolution and new theoretical model describing new aging molecules can induce positive effect in all kinds of fields, such as energy and life process.
Category: Chemistry

Bohr Model of the Atom, Mass Defect and Chemical Bond (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 11 Pages. (Note by viXra Admin: Please refrain from repeated submission and cancellation of the same article)

Analyzing the Bohr model of the hydrogen atom, it was found that the energy of the ionization potential is exactly equal to the electron mass defect (relativistic). Considering that energy is always released during the formation of a chemical bond, which means that there is a mass defect, it was possible to obtain a physical justification for the chemical bond. The calculated "distances" between electrons confirm that chemical bond electrons can no longer be considered weakly interacting particles. Therefore, the Pauli principle does not apply to the chemical bond.

Анализируя боровскую модель атома водорода, обнаружено, что энергия потенциала ионизации точно равна дефекту массы электрона (релятивистской). Учитывая, что при образовании химической связи всегда выделяется энергия, а значит, существует дефект массы, удалось получить физическое обоснование химической связи. Вычисленные "расстояния" между электронами, подтверждают, что электроны химической связи уже нельзя считать слабо взаимодействующими частицами. Следовательно, принцип Паули к химической связи неприменим.
Category: Chemistry

Bohr Model of the Atom, Mass Defect and Chemical Bond

Authors: Bezverkhniy Volodymyr Dmytrovych.
Comments: 11 Pages.

Analyzing the Bohr model of the hydrogen atom, it was found that the energy of the ionization potential is exactly equal to the electron mass defect (relativistic). Considering that energy is always released during the formation of a chemical bond, which means that there is a mass defect, it was possible to obtain a physical justification for the chemical bond. The calculated "distances" between electrons confirm that chemical bond electrons can no longer be considered weakly interacting particles. Therefore, the Pauli principle does not apply to the chemical bond.
Category: Chemistry

Structural Isomers of Benzene and Borazine

Authors: Justin Ren
Comments: 4 Pages.

The structure and free energy differences of the isomers of benzene element, namely, benzene element, dewar benzene and alkane were studied. At the same time, the structural and free energy differences of inorganic benzene, (borazine analogue of dewar benzene) and (borazine analogue of dewar alkane) were further studied.
Category: Chemistry

Review on Benzene Based on a Three-Electron Bond (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 145 Pages.

Using the concept of three-electron bond we can represent the actual electron structure of benzene and other molecules, explain specificity of the aromatic bond and calculate the delocalization energy. Gives theoretical justification and experimental confirmation of existence of the three-electron bond. It was shown, that functional relation y = a + b/x + c/x² fully describes dependence of energy and multiplicity of chemical bond from bond distance.

Используя концепцию трёхэлектронной связи можно изобразить реальную электронную структуру бензола и других молекул, объяснить специфику ароматической связи и рассчитать энергию делокализации. Приведено теоретическое обоснование и экспериментальное подтверждение существования трёхэлектронной связи. Показано, что функция y = a + b/x + c/x² полностью описывает зависимость энергии и кратности химической связи от длины связи.
Category: Chemistry

A Short Analysis of Chemical Bonds (in Ukrainian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 16 Pages.

Nothing forbids giving a definition of the bond multiplicity: the bond multiplicity is the bond energy expressed in dimensionless units. It is easy to show that the ratio multiplicity = f(L) and E = f(L), where multiplicity is the multiplicity of the bond, L is the bond length in Å, E is the bond energy in kJ/mol, will be described as a function of y = a + b/x + c/x² for any type of bond (C-N, C-O, C-S, N-N, N-O, O-O, C-P). Ніщо не забороняє дати визначення кратності зв'язку: кратність зв'язку - це енергія зв'язку, виражена в безрозмірних одиницях. Легко показати, що співвідношення кратність = f(L) і Е = f(L), де кратність - це кратність зв’язку, L - довжина зв’язку в Å, Е - енергія зв’язку в кДж/моль, буде описуватися як функція y = a + b/x + c/x² для будь-яких типів зв’язку (C-N, C-O, C-S, N-N, N-O, O-O, C-P).
Category: Chemistry

Experimental Confirmation of the Existence of the Three-Electron Bond and Theoretical Basis of Its Existence (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 9 Pages.

An analysis of images obtained by high-resolution atomic force microscopy (AFM) in pentacene and other aromatic systems shows that, according to predictions, the aromatic three-electron bond deviates to the center of aromatic nuclei, which clearly confirms the existence of a three-electron bond in benzene, pentacene and other aromatics systems. This also confirms the presence of this bond in carboxylate anions and other similar ions and molecules. Анализ изображений, полученных методом атомно-силовой микроскопии (АСМ) высокого разрешения в пентацене и других ароматических системах, показывает, что согласно предсказаниям, ароматическая трёхэлектронная связь отклоняется к центру ароматических ядер, что наглядно подтверждает факт существования трёхэлектронной связи в бензоле, пентацене и других ароматических системах. Это также подтверждает наличие этой связи у карбоксилат-анионов и других подобных ионов и молекул.
Category: Chemistry

Supplement to the Theoretical Justification of Existence of the Three-Electron Bond (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 7 Pages.

The impossibility of the existence of large aromatic monocycles was proved based on the interaction of three-electron bonds through the cycle at distances between bonds (through the cycle) greater than 3.5 Å due to the absence of energy interaction (the length of chemical bonds is in the range of distances 0.74 Å - 3.5 Å). A chemical bond (two-electron and three-electron) is considered on the basis of the assumption that the electrons in a chemical bond can be considered to be in an entangled quantum state, that is, the chemical bond is considered as a new "indivisible" particle. An algorithm for calculating a two-electron chemical bond at the "tip of a pen" is provided. An attempt is made to explain the mechanism of particle interaction in an entangled quantum state based on a new model of an interfering Universe.

Доказана невозможность существования больших ароматических моноциклов на основании взаимодействия трёхэлектронных связей через цикл при расстояниях между связями (через цикл) большими чем 3.5 Å ввиду отсутствия энергетического взаимодействия (длина химических связей находится в диапазоне расстояний 0.74 Å — 3.5 Å). Химическая связь (двухэлектронная и трёхэлектронная) рассматривается на основании допущения, что электроны в химической связи можно считать находящимися в запутанном квантовом состоянии, то есть химическая связь рассматривается как новая «неделимая» частица. Предоставлен алгоритм расчета двухэлектронной химической связи на «кончике пера». Сделана попытка объяснения механизма взаимодействия частиц в запутанном квантовом состоянии на основании новой модели интерферирующей Вселенной.
Category: Chemistry

Quantum-Mechanical Aspects of the L. Pauling's Resonance Theory (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 4 Pages.

The resonance theory of L. Pauling is analyzed using the principle of quantum superposition, that is, the principle of superposition of the wave function, which is the main positive principle of quantum mechanics. The principle of quantum superposition is essentially the main property of the wave function. Using the example of a benzene molecule, it is shown that the principle of quantum superposition, and hence quantum mechanics as a whole, is in an insurmountable contradiction with the theory of resonance.

Резонансная теория Л. Полинга проанализирована с использованием принципа квантовой суперпозиции, то есть, принципа суперпозиции волновой функции, являющегося основным положительным принципом квантовой механики. Принцип квантовой суперпозиции по существу является основным свойством волновой функции. На примере молекулы бензола показано, что принцип квантовой суперпозиции, а значит, и квантовая механика в целом находятся в непреодолимом противоречии с теорией резонанса.
Category: Chemistry

Quantum-Mechanical Analysis of the MO Method and VB Method from the Position of PQS (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 10 Pages.

The MO method and the VS method are analyzed using the principle of quantum superposition and the method of describing a quantum system consisting of several parts. It is shown that the main assumption of the molecular orbital method (namely, that a molecular orbital can be represented by a linear combination of overlapping atomic orbitals) comes into insurmountable contradiction with the principle of quantum superposition. It is also shown that the description of a quantum system consisting of several parts (accepted in quantum mechanics) actually prohibits assigning corresponding canonical structures to the terms of the equation in the VS method.

Метод МО и метод ВС анализируются с помощью принципа квантовой суперпозиции и метода описания квантовой системы состоящей из нескольких частей. Показано, что основное допущение метода молекулярных орбиталей (а именно то, что молекулярную орбиталь можно представить линейной комбинацией перекрывающихся атомных орбиталей) вступает в непреодолимое противоречие с принципом квантовой суперпозиции. Также показано, что описание квантовой системы состоящей из нескольких частей (принимаемое в квантовой механике) фактически запрещает приписывать в методе ВС членам уравнения соответствующие канонические структуры.
Category: Chemistry

Hybridization Theory of L. Pauling, Chemical Bond and Quantum Mechanics (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 10 Pages.

The theory of hybridization of atomic orbitals by L. Pauling is analyzed using the principle of quantum superposition. It is shown that the principle of quantum superposition, and hence quantum mechanics as a whole, is in an insurmountable contradiction with the theory of hybridization of atomic orbitals. Since the concept of σ- and π-bonds automatically follows from the theory of hybridization, the classical chemical description of single, double and triple bonds (based on σ- and π-bonds) is also in an insurmountable contradiction with the principle of quantum superposition.

Теория гибридизации атомных орбиталей Л. Полинга проанализирована с использованием принципа квантовой суперпозиции. Показано, что принцип квантовой суперпозиции, и следовательно квантовая механика в целом, находятся в непреодолимом противоречии с теорией гибридизации атомных орбиталей. Так как понятие о σ- и π-связях автоматически следует из теории гибридизации, то и классическое химическое описание одинарных, двойных и тройных связей (на основании σ- и π-связей) также находится в непреодолимом противоречии с принципом квантовой суперпозиции.
Category: Chemistry

Chemical Bond as the Main Problem of Modern Chemistry and Physics (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 34 Pages.

The formation of a chemical bond is considered from a general theoretical point of view as the interaction of various fermions. It is shown that using modern classical concepts of chemical bonding it is impossible to obtain (strictly theoretically) a physical justification for the cause of the formation of a chemical bond. The inapplicability of the Pauli principle to the chemical bond is shown, and a new theoretical model of the chemical bond based on the Heisenberg uncertainty principle is proposed.

Образование химической связи рассматривается с общетеоретической точки зрения как взаимодействие различных фермионов. Показано, что используя современные классические представления о химической связи невозможно получить (строго теоретически) физическое обоснование причины образования химической связи. Показана неприменимость принципа Паули к химической связи и предложена новая теоретическая модель химической связи, основанная на принципе неопределенности Гейзенберга.
Category: Chemistry

The Structure of the Benzene Molecule Based on the Three-Electronic Bond

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 27 Pages.

Using the three-electron bond, one can depict the real electronic structure of benzene, explain the specificity of the aromatic bond, and calculate the delocalization energy. It is shown that the functional dependence y = a + b/x + c/x² describes well the dependence of the energy and multiplicity of a chemical bond on the bond length. This article deals with carbon-carbon bonds. Using these dependencies, it is possible to calculate the energy of a chemical bond with different bond lengths or different multiplicity of chemical bonds, which makes it possible to calculate the delocalization energy of a benzene molecule.

Використовуючи трьохелектронний зв’язок, можна зобразити реальну електронну структуру бензолу, пояснити специфічність ароматичного зв’язку і обчислити енергію делокалізації. Показано, що функціональна залежність y = a + b/x + c/x² гарно описує залежність енергії і кратності хімічного зв'язку від довжини зв'язку. В даній статті розглядаються вуглець-вуглецеві зв'язки. Використовуючи дані залежності можна обчислити енергію хімічного зв'язку при різній довжині зв'язку або різній кратності хімічного зв'язку, що дає можливість обчислити енергію делокалізації молекули бензолу.
Category: Chemistry

Structure of the Benzene Molecule From the Point of View of the Concept of the Three-Electron Bond

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 27 Pages.

Using the concept of a three-electron bond, one can depict the real electronic structure of benzene, explain the specifics of an aromatic bond, and calculate the delocalization energy. It is shown that the functional dependence y = a + b/x + c/x² describes well the dependence of the energy and multiplicity of a chemical bond on the bond length. In this paper, carbon-carbon bonds are considered. Using these dependences, it is possible to calculate the chemical bond energy at different bond lengths or different bond multiplicity, which makes it possible to calculate the delocalization energy of the benzene molecule.

Используя концепцию трёхэлектронной связи можно изобразить реальную электронную структуру бензола, объяснить специфику ароматической связи и вычислить энергию делокализации. Показано, что функциональная зависимость y = a + b/x + c/x² хорошо описывает зависимость энергии и кратности химической связи от длины связи. В данной работе рассматриваются углерод-углеродные связи. Используя данные зависимости можно вычислить энергию химической связи при разной длине связи или разной кратности связи, что дает возможность вычислить энергию делокализации молекулы бензола.
Category: Chemistry

Test of Oscillation Symmetry Applied to Some Physical Properties of Various Hydrocarbons

Authors: Boris Tatischeff
Comments: 17 Pages.

The oscillation symmetry is applied with success to some physical properties (densities, Boiling points, and Melting points) of different Hydrocarbons: Alkanes, Cycloalkanes, Alkenes, Alkynes, Alkadienes, and Polycyclic Aromatic Hydrocarbons. It is also applied to Hydro Silicons. It allows to tentatively predict possible values for several unknown properties. The same shape of oscillation describes, sometimes after renormalization, the "mass data" of several particle families, nuclei families and Alkane Melting Point "data". The periods of oscillation exhibit discret values as if they are quantified.
Category: Chemistry

Tracking the Phase Changes in Micelle-based NiGa Nanocatalysts for Methanol Synthesis under Activation and Working Conditions

Authors: Uta Hejral, Janis Timoshenko, David Kordus, Mauricio Lopez Luna, Nuria J. Divins, Simon Widrinna, Ioannis Zegkinoglou, Lukas Pielsticker, Hemma Mistry, Jorge Anibal Boscoboinik, Stefanie Kuehl, Beatriz Roldan Cuenya
Comments: 41 Pages.

The hydrogenation of CO2 into high energy density fuels such as methanol, where the required H2 is obtained from renewable sources, is of utmost importance for a sustainable society. In recent years, NiGa alloys have attracted attention as promising catalyst material systems for the hydrogenation of CO2 into methanol at ambient pressures. They thus represent an energy-saving alternative to the Cu-based catalysts employed in today’s catalytic industry that require high pressures for the CO2 hydrogenation. However, the underlying reaction mechanisms for the NiGa system are still under debate. One of the challenges here is to unravel the evolution and coexistence of the different species in the heterogeneous NiGa catalyst system under activation and reaction conditions. To shed light on their evolution under H2 activation and their catalytic roles under CO2 hydrogenation working conditions on defined Ni3Ga1 and Ni5Ga3 nanoparticle (NP) catalysts, we employed a multi-probe approach. It included advanced machine learning-based analysis of operando X-ray absorption spectroscopy data combined with operando powder X-ray diffraction and near ambient pressure X-ray photoelectron spectroscopy measurements, as well as reactivity studies using bed-packed mass flow reactors. In addition, we employed atomic force microscopy and scanning transmission electron microscopy for structural characterization. Under H2 activation at 1 bar total pressure, we conclude the formation of metallic Ni, starting for Ni3Ga1 at 300˚C, and for Ni5Ga3 at 400˚C. At higher temperatures, the formation of NiGa alloys follows. The α’-Ni3Ga1 alloy phase is predominantly formed for the Ni3Ga1 NPs, while the coexistence of α’-Ni3Ga1, δ-Ni5Ga3 and Ga2O3 phases is observed for the Ni5Ga3 NPs after the H2 activation. The formation of the Ga2O3 phase also results in the presence of excess metallic Ni. Under CO2 hydrogenation reaction conditions, Ga partially oxidizes again to form a Ga2O3-rich particle shell for both NP compositions, yet, to a larger extent for the Ni3Ga1 NPs, which, in turn, feature a higher amount of excess Ni. We reveal that metallic Ni is responsible for the high selectivity of the Ni3Ga1 NPs towards the production of methane in our catalytic tests. Contrary, the Ni5Ga3 NPs display a strong selectivity toward methanol production (>92%), more than one order of magnitude higher than that for the Ni3Ga1 NPs, which we ascribe to the presence of the δ-Ni5Ga3 phase.
Category: Chemistry

Three-way Catalysis with Bimetallic Supported Pd-Au Catalysts: Gold as a Poison and as a Promotor

Authors: Viktor Ulrich, Boris Moroz, Pavel Pyrjaev, Ilya Sinev, Andrey Bukhtiyarov, Evgeny Gerasimov, Valerii Bukhtiyarov, Beatriz Roldan Cuenya, Wolfgang Grünert
Comments: 48 Pages.

Three-way catalysts containing Au and/or Pd supported on either CeZrOx (CZ) or La2O3/Al2O3 (LA) were studied with respect to their performance in a model feed and characterized by various techniques (physisorption, CO chemisorption, TEM, XRD, XPS, XANES). A drastic support influence was found in both catalytic behavior and Pd-Au relation. While Au was a strong poison for all catalytic functions of Pd (oxidation, NO reduction) on LA, poisoning was much mitigated on CZ, rendering all Pd containing catalysts superior to a commercial reference. After ageing, the poisoning by Au was aggravated on LA. On CZ, Pd-rich bimetallic combinations retained better activity than Pd/CZ, which still outperformed the reference. As Au did not significantly contribute to propene oxidation and NO reduction, activity of Pd was markedly increased under a promoting influence of Au. Stabilization of PdII by ceria and delayed Pd-Au alloy formation are key features in the CZ-supported PdAu catalysts.
Category: Chemistry

Pt-Sn-Co Nanocubes as Highly Active Catalysts for Ethanol Electro-Oxidation

Authors: Rubén Rizo, Arno Bergmann, Janis Timoshenko, Fabian Scholten, Clara Rettenmaier, Hyo Sang Jeon, Yen-Ting Chen, Aram Yoon, Alexander Bagger, Jan Rossmeisl, Beatriz Roldan Cuenya
Comments: 38 Pages.

Direct ethanol fuel cells are among the most promising clean electrochemical power sources. Nevertheless, the high cost and low efficiency of the Pt-based catalysts hinder their commercialization. Here, Pt-Sn-Co nanocubes with a Pt- and Sn-rich shell show improved performance towards the electrochemical ethanol oxidation reaction. Mechanistic and structural insights were obtained by synergistically combining different in situ and operando spectro-electrochemical techniques, including electrochemical mass spectrometry, X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. In particular, electrochemical conditioning and EOR were found to induce Sn leaching from the core and shell, leading to electrochemically-accessible Pt sites adjacent to partially-oxidized Sn sites on a Pt3Co-like core. The increased activity of the Pt-Sn-Co nanocubes was assigned to the formation of a higher amount of C1 (CO2) and C2 (acetic acid/acetaldehyde) products during EOR as well as to their high ability to remove adsorbed CO from the Pt surface when compared to similarly-sized cubic Pt-Sn or Pt NPs. Beneficial strain and ligand effects are combined here through a catalyst design resulting in adjacent Pt and Sn sites at the overlayer on top of a Pt3Co alloy core.
Category: Chemistry

Method of Physico-Chemical Analysis and Some Aspects of Its Practical Application

Authors: L. D. Grytsan, V. L. Uvarov, D. V. Uvarov
Comments: 8 Pages.

The aim of the present work is to give an account of the basic statements of the method of physico-chemical analysis, its merits and drawbacks, and also its most important applications for conducting scientific research. There are considered possibilities of practical application of this method in chemical, chemico-pharmaceutical and fragrance-cosmetic technologies, in material science, metallurgy, halurgy etc.
Category: Chemistry

Chlorine Dioxide: Does it Contribute to Human Health? a Brief Review

Authors: Humberto Bastidas-Ortiz
Comments: 9 Pages. Field evidence shows that chlorine dioxide, when properly administered, can redeem from COVID-19

Chlorine dioxide, ClO2, a non-patentable substance, is a molecule composed by two of the most disinfectant elements found in nature, chlorine and oxygen, both of them electronegative. As early as 1850, ClO2 has been being used in the oxidation of water and, since 1944, in the treatment of waste water and the bleaching of cellulose. Similarly, oxygen, in the form of hydrogen peroxide, is used to disinfect ambulances, hospital rooms and medical equipment, among other applications. Recently, the Global Health and Life Coalition (GHLC) has reported favourable results in the treatment of COVID-19 using ClO2 under a parameterized protocol design by scientists members of this organization. Other research works carried out in dierent parts of the world sustain the hypothesis that, as a relatively stable radical and as a highly oxidant regardless of the pH in its surroundings, ClO2 and its application in an area so sensitive as human health presents itself as an alternative worth studying further.
Category: Chemistry

Happy 100th Birthday, Polarography: Dedicated to Jaroslav Heyrovsky (1890 – 1967)

Authors: Raji Heyrovska
Comments: Pages.

Hundred years ago on February 10, 1922, Jaroslav Heyrovsky used renewable dropping mercury electrode as a tool for obtaining the current, voltage curve for dissolved solutes in solutions. Thus, polarography was born and has now stood a century as a unique electrochemical method thanks to the renewable fresh metal/solution interface which makes the current, voltage curves absolutely reproducible. The present author learnt this technique using the original galvanometer and photographic paper in her post graduate years. Subsequently she had the pleasure of doing postdoctoral work in Heyrovsky’s Institute of Polarography in Prague. Presented here are some of her articles which contribute to the wonders of polarography.
Category: Chemistry

New Approach for Extraction of LiOH from Salar Geothermal Brines: Strong Magnetic Stimulations of Nuclear Magnetic Moments

Authors: Reginald Little
Comments: 9 Pages.

The theory of the author for nucleon spins and orbital momenta relativistically accelerating in interacting with the surroundings by the tiniest perturbations relative to huge energy and momenta densities of nucleons and nuclei for fractional, reversible fissing of nucleons in to nuclei and nuclei into surrounding electronic shells is further developed for in general explaining quantum mechanics as by fractional reversible fissing and fusing of electrons (leptons) and nucleons (hadrons) and nuclei for wave particle duality and the formation of wavefunctions as composite complex electric and magnetic fields and waves. The alterations of the transient fissed fields by varying nuclear magnetic moments of isotopes of elements is further developed for novel isotope effects on transportations, transformations, thermodynamics, particles/fields and transmutations is further developed as negative NMMs twist the surrounding space counterclockwise to the bright NMMs twisting clockwise. On basis of such different NMMs of alkali cations is consider for inventing novel method of separating alkali from salar geothermal brines and the larger positive NMMs of Li+ cations relative to Na+, K+, Rb+, and Cs+ cations is used to employ strong magnetic fields, strong electric fields and Intense radio frequency fields for extracting LiOH from the salar brine in novel way.
Category: Chemistry

GEE Descriptors

Authors: Robert L. Jackson
Comments: 3 Pages.

This paper introduces a new set of descriptors for usage in cheminformatics.
Category: Chemistry

On the Modulations of Chemical Resonance and Rehybridizations by Positive and Negative Nuclear Magnetic Moments

Authors: Reginald B. Little
Comments: 21 Pages. [Corrections are made by viXra Admin to comply with the rules of viXra.org]

A reconsideration of the nature of matter and space is outlined for reconsiderations of phenomena of transportations, transformations, transmutations, thermodynamics, and transductions. The new effects of nonzero nuclear magnetic moments (NMMs) on delocalizations of electrons in hybrid orbitals and rehybridizations of orbitals are outlined. Reggie acids and bases are related to Lewis acids and bases and induction of Reggie acids and bases by nonzero NMMs are introduced and the stimulations of such by external radiowaves and electromagnetic fields are outlined. Novel energetic storages and accumulations of external fields by Reggie acids and bases are outlined. The nature and structure of quantum fields released from fissed leptonic and hadronic motions are reasoned and the composite natures of nuclear fields released with alterations by motions and superpositions of surrounding nuclei and the point natures of electrons releasing spherical fields with alterations due to motions and surrounding superpositions of other electrons and nuclear fields are outlined. The NMMs fractionally, reversibly(FR)fissing and fusing to create QFs that fiss electrons to twists electrons into different orbitals and delocalize electrons more by positive NMMs for fractional, strong force induced fields between electrons in QF about nuclei. The clumped all positive NMMs FR fiss and fuse to produce rational luminous fragments of e-and quantum fields for delocalizing the e-into various lobs of quantum fields about nuclei. Mathematically, particles are spheres that in motions transform to sinusoidal waves mathematically and sinusoidal waves in sinusoidal waves by accelerating and decelerating luminosity to superluminosity. Such motions inside motions are nature of quantum mechanics(QM);and classical mechanics(CM)couple to QM by such motions in motions as the clockwise (CW)and counterclockwise (CCW)motions in motions manifest composite slower motions of quanta for coupling to bigger classical as bigger radii move faster than these composite quanta having superluminous counter pieces. Motions of nuclei alter NMMs; so at higher temperatures nonzero NMMs more severely alter electrons. Flippings of interactions in a Frame are related to changes of interacting particles; flippings occur by v>c. So pieces transmute to move CW and other pieces move CCW (Br and Dk matter and fields). Br fields are dense enough to alter e-particles to mix in spaces.
Category: Chemistry

Donor-Accepter Interaction and Free Radicals the Important Type of Chemical Bond

Authors: Dmitriy S. Tipikin
Comments: 35 Pages.

Donor-accepter interactions are especially important for the case of free radicals because the radical has an unpaired electron on the single occupied molecular orbital. It means the free radical is a universal strong accepter and not a bad donor and should be bonding to other molecules easily. This interaction is usually overlooked in chemistry of free radicals and may lead to errors in determination of chemical pathways.
Category: Chemistry

Triboelectrization as a Mechanochemical Reaction: Molecular Mechanisms of Triboelectricity

Authors: Dmitriy S. Tipikin
Comments: 113 Pages.

In this book the comprehensive theory of the triboelectrization is outlined. The great emphasis is given to the triboelectrization of two polymers. There numerous proofs that this process of triboelectrization took place as a second step after mechanochemical reaction between two substances. Quantum chemistry calculations are present as well as electron paramagnetic resonance experiments capturing the intermediate radicals. Radical trap experiments with iodine as a radical trap are presented - radical traps shown as capable of elimination of triboelectricity in the model systems. Electrostatic field generated is measured both mechanically and using simple field-effect transistor device. The main conclusion - only one out of 100 billion of radicals is converted into the free charge, but the electrostatic force is so strong that despite the chemical products are only detectable by highly sensitive methods like EPR the generated free charges are easily detectable by observation of sparks in the air.
Category: Chemistry

How the Earth as a Cooling Star Created Alkenes (Olefins)

Authors: Ivo van der Rijt
Comments: 2 Pages. [Corrections made by viXra Admin to conform with the requirements on the Submission Form]

This paper describes various methods how Earth as a Cooling Star created alkenes.
Category: Chemistry

Classifying Chemical Elements from Sixteen Oscillatory Patterns. a Periodic Table Required for Negative Mass Elements ?

Authors: Bruno R Galeffi
Comments: 7 Pages.

The immeasurable variety of oscillatory patterns pervading the vacuum constitutes the background of the physical universe. It also comprises the biofield that provides critical information for sustaining life. The existence of sixteen vibrating energies or “sounds” related to 128 chemical elements is set forth. Chemical elements with negative mass are proposed. The clustering of those negative mass elements could account for dark matter.
Category: Chemistry

How the Earth as a Cooling Star Created Abiotic Fuel

Authors: Ivo van der Rijt
Comments: 1 Page. [Corrections made by viXra Admin to conform with scholarly norm - Please conform]

This paper describes the Fisher-Tropsch synthesis that happened on Earth when it was a younger star.
Category: Chemistry

Nucleon-Nucleon Binding: the Chemistry of Quarks

Authors: Bruno R Galeffi
Comments: 9 Pages.

The emergence of quarks inside the nucleon has indubitably one objective: nucleon-nucleon (NN) binding for baryonic matter clustering. The binding energy (BE) is directly proportional to the magnitude of the quark-quark (QQ) binding network between nucleons. Yet, predicting the QQ binding network in a particular nucleus requires a deeper understanding of the “chemistry” of quarks.
Category: Chemistry

“AI” Physics – Molecular Stucture (Part 2)

Authors: Brian Strom
Comments: 35 Pages. [Corrections made by viXra Admin to conform with scholarly norm - Please conform]

In earlier papers on Atomic Structure and Energy Fields, AI was used to explore the structure of the atom and the size of the electron, by analyzing the results of established experiments on ionization energies and spectral emissions. Radio-isotope transitions were analyzed to propose the nature of the nucleus and allotropes. In the first paper on Molecular Structure, an AI model was used to propose the nature of the crystal lattice, and the nature of molecular structure. In this paper, molecular bonds and molecular structure are analyzed in detail, which leads to a different perspective on the nature of inorganic, organic, photosynthetic and super-conducting molecules.
Category: Chemistry

On the Reversible Deactivation of Cobalt Ferrite Spinel Nanoparticles Applied in Selective 2-propanol Oxidation

Authors: Sven Anke, Tobias Falk, Georg Bendt, Ilya Sinev, Michael Hävecker, Hendrik Antoni, Ioannis Zegkinoglou, Hyosang Jeon, Axel Knop-Gericke, Robert Schlögl, Beatriz Roldan Cuenya, Stephan Schulz, Martin Muhler
Comments: 32 Pages.

CoFe2O4 nanoparticles (NPs) were synthesized by using a colloidal one-pot synthesis method based on the decomposition of metal acetylacetonates in the presence of oleyl amine. The characterization by X-ray diffraction, transmission electron microscopy and N2 physisorption revealed non-porous spinel phase CoFe2O4 NPs with an average particle size of 4 nm. The unsupported metal oxide NPs were applied in the selective oxidation of 2-propanol in a continuously operated fixed-bed reactor under quasi steady-state conditions using a heating rate of 0.5 k min-1. 2 Propanol was found to be oxidatively dehydrogenated over CoFe2O4 yielding acetone and H2O with high selectivity. Only to a minor extent dehydration to propene and total oxidation to CO2 was observed at higher temperatures. The detected low-temperature reaction pathway with maxima at 430 and 510 K was inhibited after the initial 2 propanol oxidation up to 573 K, but an oxidative treatment in O2 or N2O atmosphere led to full regeneration. No correlation between the desorbing amount or the surface oxygen species investigated by O2 temperature-programmed desorption experiments and the low-temperature activity was observed. The amounts of evolving CO2 during the TPO experiments indicate deactivation due to formation of carbonaceous species. Inhibition experiments with pre-adsorbed reaction intermediates and infrared spectroscopy identified acetate species as reversible poison, whereas carbonates are rather spectators. In addition, carbon deposition was detected by X-ray photoelectron spectroscopy, which also revealed a minor influence of cobalt reduction during the deactivation process as confirmed by X-ray absorption spectroscopy studies.
Category: Chemistry

The Role of in Situ Generated Morphological Motifs and Cu(i) Species in C2+ Product Selectivity During Co2 Pulsed Electroreduction

Authors: Rosa M. Arán-Ais, Fabian Scholten, Sebastian Kunze, Rubén Rizo, Beatriz Roldan Cuenya
Comments: 27 Pages.

The efficient electrochemical conversion of CO2 provides a route to fuels and feedstocks. Cu catalysts are well-known to be selective to multicarbon products although the role played by the surface architecture and the presence of oxides is not fully understood. Here, we report improved efficiency towards ethanol by tuning the morphology and oxidation state of the Cu catalysts via pulsed CO2 electrolysis. We establish a correlation between the enhanced production of C2+ products (76 % ethylene, ethanol and n-propanol at -1.0 V vs RHE) and the presence of (100) terraces, Cu2O, and defects on Cu(100). We monitored the evolution of the catalyst morphology by analysis of cyclic voltammetry curves and ex situ atomic force microscopy data, while the chemical state of the surface was examined via quasi in situ X-ray photoelectron spectroscopy. We show that the continuous (re-)generation of defects and Cu(I) species synergistically favors the C-C coupling pathways.
Category: Chemistry

The Speed of Light and the Number of Chemical Elements.

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich.
Comments: 8 Pages.

Using the particle-wave dualism of microparticles and the Bohr model of the atom, it is strictly shown that the maximum number of chemical elements in the periodic table cannot be more than 137. Since, starting from element 138, the speed of a 1S-electron when moving around the nucleus of an atom must be higher than the speed light in a vacuum. Therefore, Feynmanium (Z=137) is the last chemical element. It was also shown that a decrease in the half-life of chemical elements correlates with an increase in the 1S-electron relativism.
Category: Chemistry

Deuterated Storage-Battery Electrolyte

Authors: Sergey Sevtsov
Comments: 6 Pages.

The technical problem solved in [this work] is to create such an electrolyte so that the diffusion rates of its ions during charging and discharging are as close as possible in magnitude without taking into account the height of the electrolyte volume. The technical result expected from the solution of the technical problem when using the claimed possible invention is an increase in the capacity and average voltage of the bit of lead-acid batteries.
Category: Chemistry

Thermoanalytical, Optical, and Magnetic Investigations on Nanocrystalline Li0.5Fe2.5O4 and Resulting Ceramics Prepared by a Starch-Based Soft-Chemistry Synthesis

Authors: R. Köferstein
Comments: 23 Pages. The paper was published in: Journal of Solid State Chemistry 287 (2020) 121380 (DOI: 10.1016/j.jssc.2020.121380)

Nanocrystalline Li0.5Fe2.5O4 was prepared by a starch-based soft-chemistry synthesis. Calcining of the (LiFe)-gel between 350 and 1000 °C results in Li0.5Fe2.5O4 powders with crystallite sizes from 13 to 141 nm and specific surface areas between 35 and 7.1 m2 g-1. XRD investigations reveal the formation of ordered Li0.5Fe2.5O4. Sintering between 1050 and 1250 °C leads to ceramics with relative densities of 67-95 % consisting of grains between 0.3 and 54 μm. As the sintering temperature increases a rising weight loss of the ceramic samples was observed due to the loss of Li2O. Temperature-dependent magnetic measurements indicate a superparamagnetic behaviour for the nano-sized samples. Field-dependent measurements at 3 K of ceramics sintered between 1050 and 1200 °C show increasing saturation magnetization values (Ms) of 70.0 to 73.0 emu g-1 most likely due to the formation of lithium vacancies and a decrease of the inversion parameter. The magnetization drops down to 67.7 emu g-1 after sintering at 1250 °C caused by the formation of hematite. Diffuse reflectance spectra reveal an indirect allowed band gap decreasing from 1.93 to 1.60 eV depending on thermal treatment. DSC measurements of the order - disorder phase transition on nano-sized powders and bulk ceramics exhibit transition temperatures between 734 and 755 °C and enthalpy changes (H) ranging from 5.0 to 13.5 J g-1. The linear thermal expansion coefficient was found to be 11.4x10-6 K-1.
Category: Chemistry

Analogies of Genetic and Chemical Code. Supplement 1

Authors: Miloje M. Rakočević
Comments: 38 Pages. Supplement to paper in: Polyhedron 153 (2018) 292–298 (Elsevier)

In the original work, for which this is a Supplement, I presented analogies of the genetic and chemical code (Rakočević 2018b, in relation to the source work from 1991). (Further: instead of "Rakočević" I use the abbreviation "MMR".) There I gave three Tables of the Periodic System of the Elements (PSE) in which I dealt with the problem of stable and unstable elements; in the sense that an unstable element is one that possesses at least one primordially unstable isotope, while elements that do not possess such isotopes are stable. I have shown that for the number of stable and the number of unstable elements there are strict regularities and a strict law; the same law that is valid for the association of codons to more complex and to less complex amino acids in the genetic code. I have not dealt with the question of the number of stable and the number of unstable isotopes, what I do now in this Supplement.
Category: Chemistry

“AI” Physics – Molecular Structure – Part 1.

Authors: Brian Strom
Comments: 20 Pages.

In earlier papers on Atomic Structure and Energy Fields, Artificial Intelligence (AI) was used to explore the structure of the atom, and the size of the electron, by analyzing the results of established experiments on ionization energies and spectral emissions. Radio-isotope transitions were analyzed to propose the nature of the nucleus and allotropes. In this paper, an AI model is used to propose the nature of the crystal lattice, and the nature of molecular structure.
Category: Chemistry

Thermodynamic Quandaries: Saving the First Law from the Gibbs Energy and Revisiting Nuclear Fusion

Authors: Sosale Chandrasekhar
Comments: Pages.

It is argued that the conventional view of the Gibbs free energy apparently contravenes the first law of thermodynamics because of the temperature dependence of the entropy term therein. Thus, the yield of the Gibbs free energy in a system undergoing change is not constant, hence implying that energy is being created or destroyed in the process. The ambiguity can be traced to the entropy concept of the original Carnot theorem, which is manifestly dubious and illusory, as argued previously. Unrelatedly, the nuclear fusion controversy is explored in terms of chemical potential changes, arguing that fusion would be viable—if at all—in a closed equilibrium reactor: in the absence of this constraint, fusion runs afoul of mass-energy equivalence. (This also has devastating implications for the stability of the material universe.) It is also most intriguing that nuclear fusion was initially proposed as the origin of solar energy, and appears to have predated the theory of nuclear structure.
Category: Chemistry

From the Outside Looking in at Quantum Theory, Its Dichotomies and Tautologies

Authors: Sosale Chandrasekhar
Comments: 6 Pages.

It is argued that the key concepts of quantum theory—Planck’s quantum proposal, de Broglie’s wave–particle dualism and Schrödinger’s wave function idea—are neither incontestable nor integrated seamlessly into the fabric of quantum theory. In fact, it is doubtful whether classical wave treatments can serve as the basis for analysing (purported) matter waves at all. Also, an element of circular reasoning apparently surrounds the wave function concept, as the Hamiltonian-based Schrödinger equation is constrained to lead to the discrete solutions that represent quantization. These ambiguities appear particularly damning against the backdrop of the dubious Rayleigh–Jeans–Planck analysis of black body radiation, and the discredited evidence for the wave theory of radiation (based on purported diffraction phenomena). These considerations raise intriguing questions about the role of mathematical modelling in the study of natural phenomena (not to mention certain pedagogical quandaries). Thus, quantum theory—cloaked though it is in forbidding mathematical rigor—must submit to a dispassionate analysis of its extent and compass, particularly in view of its ostensible subversion of common-sense notions of reality.
Category: Chemistry

The Concept of Strain Delocalisation: Macrocyclic and Biological System, Enzyme Catalysis

Authors: Sosale Chandrasekhar
Comments: 3 Pages.

The titled concept has not been broached so far, and arises from the fact that bond angle strain increases as the square of the concerned angle (torsional strain also behaving similarly). Macrocyclic systems can thus accumulate less overall strain than smaller systems, whether in the ground state or transition state. Although strain delocalisation is generally overridden by forbidding entropic barriers in macrocyclization reactions, strain delocalisation may well be important in enzyme catalysis. This is because entropic effects are largely minimised within the organized interior of an enzyme molecule, so that preferred reaction trajectories are more easily achieved. (Strain delocalisation would also play a role in duplex formation in nucleic acids.)
Category: Chemistry

Synthesis, Phase Evolution and Properties of Phase-Pure Nanocrystalline Bifeo3 Prepared by a Starch-Based Combustion Method

Authors: R. Köferstein
Comments: Pages. The paper was published in: Journal of Alloys and Compounds 590 (2014) 324–330. DOI: 10.1016/j.jallcom.2013.12.120

The preparation of phase-pure nano-sized BiFeO3 by a combustion-like method using starch as complexing agent is described herein. Phase evolution and development of the crystallite size during the synthesis were monitored depending on the heat treatment and the composition of the (BiFe)-gels. Phase-pure BiFeO3 was obtained at a low heating rate and calcination temperatures between 500 and 600 °C. Above 600 °C the BiFeO3 gradually decomposed to Bi25FeO40 and Bi2Fe4O9. The investigations showed that the appearance of secondary phases depends on the heating rate, calcination temperature, and the fuel to oxidizer ratio in the (BiFe)-gel. The use of HNO3 instead of acetic acid in the preparation of the (BiFe)-gel promotes the formation of secondary phases. To study the phase stability the phase-pure BiFeO3 powder (1c) obtained after calcining at 550 °C (dcryst = 37 nm) was sintered to ceramic bodies up to 800 °C. During sintering the BiFeO3 phase decomposed to Bi25FeO40 and Bi2Fe4O9 gradually. The activation energy for the decomposition process during sintering was calculated to 337±19 kJ/mol using the Johnson–Mehl–Avrami–Kolmogorov (JMAK) model. Magnetic measurements on phase-pure BiFeO3 powders show maximal magnetization of about 0.7 emu/g at 90 kOe and coercivities between 5−7 kOe at 300 K. Investigations at 10 K reveal a loop shift (exchange-bias) up to 2.9 kOe in the negative direction. The optical band gaps of the phase-pure BiFeO3 powders were determined as 2.28(4) eV.
Category: Chemistry

Development and Evaluation of Organically Modified Clay as Adsorbent for Waste Water Containing Traces of Oil.

Authors: Clinton Odafe Emiemie
Comments: 58 Pages.

An efficient way to remove traces of oil in oilfield effluent water is through the use of organoclay as a filtration medium. The organoclay samples were prepared from a combination of clay with varied amounts of quaternary ammonium chloride. The effluent water sample was obtained from an oilfield in Delta state. The effects of some parameters, such as ratio of clay to quaternary amine used in producing the various samples of organoclay and time of adsorption, on the efficiency of removal of oil from effluent water by the organoclay were studied. The total hydrocarbon content (THC), pH and turbidity of the effluent water before and after adsorption using each of the five (5) different samples of organoclays were monitored and there were considerable differences when compared with the use of an ordinary clay. The total hydrocarbon content of the effluent water used in this study was 133.35ppm and one of the organoclay samples, of ratio 100g/50ml (m/v) was able to reduce it to 8.96ppm after the adsorption process in a duration of 0.235hrs. Hence, the organoclay has oil removing capabilities due to it’s the ion exchange or polar property.
Category: Chemistry

Organic Chemistry in the Nineteenth Century Theory of Radicals to Valency

Authors: Rochelle Forrester
Comments: 6 Pages.

Organic chemistry in the nineteenth century developed with a specific order of discovery, which was the inevitable path by which our knowledge of organic chemistry had to develop. New methods of analysis of organic materials led to new experimental results, which led to new theories about the nature of organic chemistry. Some of those theories were eventually abandoned, but additional experimental results soon resulted in new theories relating to the valency of carbon atoms and the ability of carbon atoms to combine together to form chains of carbon atoms. Even theories which were later abandoned, due to being contradicted by later experimental results, were logical explanations of knowledge acquired by earlier experimental results. Due to this even incorrect theories can be said to have arisen logically from information available at a particular point in time and to have been an inevitable part of the growth in our knowledge of organic chemistry.
Category: Chemistry

The Role of the Copper Oxidation State in the Electrocatalytic Reduction of Co2 Into Valuable Hydrocarbons

Authors: Juan-Jesús Velasco-Vélez, Travis Jones, Dunfeng Gao, Emilia Carbonio, Rosa Arrigo, Cheng-Jhih Hsu, Yu-Cheng Huang, Chung-Li Dong, Jin-Ming Chen, Jyh-Fu Lee, Peter Strasser, Beatriz Roldan Cuenya, Robert Schlögl, Axel Knop-Gericke, Cheng-Hao Chuang
Comments: 16 pages manuscript plus 5 pages supplemental material

Redox-active copper catalysts with accurately prepared oxidation states (Cu0, Cu+ and Cu2+) and high selectivity to C2 hydrocarbon formation, from electrocatalytic cathodic reduction of CO2, were fabricated and characterized. The electrochemically prepared copper-redox electro-cathodes yield higher activity for the production of hydrocarbons at lower oxidation state. By combining advanced X-ray spectroscopy and in situ micro-reactors it was possible to unambiguously reveal the variation in the complex electronic structure that the catalysts undergo at different stages (i.e. during fabrication and electrocatalytic reactions). It was found that the surface, sub-surface and bulk properties of the electrochemically prepared catalysts are dominated by the formation of copper carbonates on the surface of cupric-like oxides, which prompts catalyst deactivation by restraining effective charge transport. Furthermore, the formation of reduced or partially-reduced copper catalysts yields the key dissociative proton-consuming reactive adsorption of CO2 to produce CO; allowing the subsequent hydrogenation into C2 and C1 products by dimerization and protonation. These results yield valuable information on the variations in the electronic structure that redox-active copper catalysts undergo in the course of the electrochemical reaction, which, under extreme conditions are mediated by thermodynamics but, critically, kinetics dominate near the oxide/metal phase transitions.
Category: Chemistry

Reactivity Determinants in Electrodeposited Cu Foams for Electrochemical CO2 Reduction

Authors: Katharina Klingan, Tintula Kottakkat, Zarko P. Jovanov, Shan Jiang, Chiara Pasquini, Fabian Scholten, Paul Kubella, Arno Bergmann, Beatriz Roldan Cuenya, Christina Roth, Holger Dau
Comments: 10 Pages.

Electrochemical CO2 reduction is of high interest for production of non-fossil fuels. The reactivity of eight Cu foams with substantial morphology differences was comprehensively investigated by analysis of product spectrum and electrochemical in-situ spectroscopies (XANES, EXAFS, XPS, Raman). This approach provided new insight in reactivity determinants: (1) Morphological details, (2) stable Cu oxide phases, and (3) *CO poisoning of H2-formation are not decisive. (4) The electrochemically active surface area (ECSA) determines reactivity trends. (5) Macroscopic diffusion limits the proton supply, resulting in pronounced alkalization at CuCat surfaces (operando Raman spectroscopy). We propose: (6) H2 and CH4 formation are suppressed by macroscopic buffer alkalization, whereas CO and C2H4 formation still proceed via a largely pH-independent mechanism. (7) C2H4 is formed from two CO precursor species, namely adsorbed *CO and dissolved CO present in the foam cavities.
Category: Chemistry

Rational Catalyst and Electrolyte Design for Co2 Electroreduction Towards Multicarbon Products

Authors: Dunfeng Gao, Rosa M. Arán-Ais, Hyo Sang Jeon, Beatriz Roldan Cuenya
Comments: 29 Pages.

CO2 electroreduction reaction (CO2RR) to fuels and feedstocks is an attractive route to close the anthropogenic carbon cycle and store renewable energy. The generation of more reduced chemicals, especially multicarbon oxygenate and hydrocarbon products (C2+) with higher energy density is highly desirable for industrial applications. However, selective conversion of CO2 to C2+ suffers from high overpotential, low reaction rate and low selectivity, and the process is extremely sensitive to the catalyst structure and electrolyte. Here we discuss strategies to achieve high C2+ selectivity through rational design of the catalyst and electrolyte. Current state-of-the-art catalysts, including Cu and Cu-bimetallic catalysts as well as alternative materials are considered. The importance of taking into consideration the dynamic evolution of the catalyst structure and composition are highlighted, focusing on findings extracted from in situ and operando characterizations. Additional theoretical insight into the reaction mechanisms underlying the improved C2+ selectivity of specific catalyst geometries/compositions in synergy with a well-chosen electrolyte are also provided.
Category: Chemistry

Segregation Phenomena in Size-selected Bimetallic CuNi Nanoparticle Catalysts

Authors: Lukas Pielsticker, Ioannis Zegkinoglou, Nuria J. Divins, Hemma Mistry, Yen-Ting Chen, Aleksander Kostka, Jorge Anibal Boscoboinik, Beatriz Roldán Cuenya
Comments: 26 Pages.

Surface segregation, restructuring and sintering phenomena in size-selected copper-nickel nanoparticles (NPs) supported on silicon dioxide substrates were systematically investigated as a function of temperature, chemical state and reactive gas environment. Using near-ambient pressure (NAP-XPS) and ultra-high vacuum X-ray photoelectron spectroscopy (XPS), we showed that nickel tends to segregate to the surface of the NPs at elevated temperatures in oxygen- or hydrogen-containing atmospheres. It was found that the NP pre-treatment, gaseous environment and oxide formation free energy are the main driving forces of the restructuring and segregation trends observed, overshadowing the role of the surface free energy. The depth profile of the elemental composition of the particles was determined under operando CO2 hydrogenation conditions by varying the energy of the X-ray beam. The temperature dependence of the chemical state of the two metals was systematically studied, revealing the high stability of nickel oxides on the NPs and the important role of high valence oxidation states in the segregation behavior. Atomic force microscopy (AFM) studies revealed a remarkable stability of the NPs against sintering at temperatures as high as 700 °C. The results provide new insights into the complex interplay of the various factors which affect alloy formation and segregation phenomena in bimetallic NP systems, often in ways different from those previously known for their bulk counterparts. This leads to new routes for tuning the surface composition of nanocatalysts, for example through plasma and annealing pre-treatments.
Category: Chemistry

Activity and Selectivity Control in CO2 Electroreduction to Multicarbon Products over CuOx Catalysts via Electrolyte Design

Authors: Dunfeng Gao, Ian T. McCrum, Shyam Deo, Yong-Wook Choi, Fabian Scholten, Weiming Wan, Jingguang G. Chen, Michael J. Janik, Beatriz Roldan Cuenya
Comments: 34 Pages.

CO2 electroreduction reaction (CO2RR) to chemicals and fuels is of both fundamental and practical significance since it would lead to a more efficient storage of renewable energy while closing the carbon cycle. Here we report enhanced activity and selectivity for CO2RR to multicarbon hydrocarbons and alcohols (~69 % Faradaic efficiency and −45.5 mA cm−2 partial current density for C2+ at −1.0 V vs RHE) over O2-plasma-activated Cu catalysts via electrolyte design. Increasing the size of the alkali metal cations in the electrolyte, in combination with the presence of subsurface oxygen species which favor their adsorption, significantly improved C-C coupling on CuOx electrodes. The co-existence of Cs+ and I− induced drastic restructuring of the CuOx surface, the formation of shaped particles containing stable CuI species, and a more favorable stabilization of the reaction intermediates and concomitant high C2+ selectivity. This work combining both experiment and density functional theory, provides insights into the active sites and reaction mechanism of oxide-derived Cu catalysts for CO2RR.
Category: Chemistry

CO2 Electroreduction on Copper-Cobalt Nanoparticles: Size and Composition Effect

Authors: M. Bernal, A. Bagger, F. Scholten, I. Sinev, A. Bergmann, M. Ahmadi, J. Rossmeisl, B. Roldan Cuenya
Comments: 32 Pages.

Understanding the changes that a catalyst may experience on its surface during a reaction is crucial in order to stablish structure/composition-reactivity correlations. Here, we report on bimetallic size-selected Cu100-xCox nanoparticle (NP) catalysts for CO2 electroreduction reaction (CO2RR) and we identify the optimum Cu/Co ratio and NP size leading to improved activity and selectivity. Operando X-ray absorption spectroscopy (XAS) and quasi in situ X-ray photoelectron spectroscopy (XPS) provided insight into the morphological, structural, and chemical transformations underwent by the CuCo NPs during CO2RR. We illustrate that the as-prepared state of the bimetallic NPs is drastically different from the structure and surface composition of the working catalyst. Under electrochemical conditions, a reduction of both initially oxidized metallic species was observed, accompanied by Cu surface segregation. Density functional theory (DFT) results from a Cu3X model were used to describe the surface segregation. In order to extract mechanistic understanding, the activity of the experimental Cu and CuCo NPs towards CO2RR was described via DFT in terms of the interaction of Cu facets under expansion and compression with key reaction intermediates, in particular CO* and COOH*.
Category: Chemistry

Operando Evolution of the Structure and Oxidation State of Size-Controlled Zn Nanoparticles During Co2 Electroreduction

Authors: Hyo Sang Jeon, Ilya Sinev, Fabian Scholten, Nuria J. Divins, Ioannis Zegkinoglou, Lukas Pielsticker, Beatriz Roldan Cuenya
Comments: 4 Pages.

We explored the size-dependent activity and selectivity of Zn nanoparticles (NPs) for the electrochemical CO2 reduction reaction (CO2RR). Zn NPs ranging from 3 to 5 nm showed high activity and selectivity (~70 %) for CO production, while those above 5 nm exhibited bulk-like catalytic properties. In addition, a drastic increase in hydrogen production was observed for the Zn NPs below 3 nm, which is associated with the enhanced content of low-coordinated sites on small NPs. The presence of residual cationic Zn species in the catalysts was also revealed during CO2RR via operando X-ray absorption fine-structure spectroscopy (XAFS) measurements. Such species are expected to play a role in the selectivity trends obtained. Our findings can serve as guidance for the development of highly active and CO-selective Zn-based catalysts for CO2RR.
Category: Chemistry

Structure- and Electrolyte-Sensitivity in CO2 Electroreduction

Authors: Rosa M. Arán-Ais, Dunfeng Gao, Beatriz Roldan Cuenya
Comments: 30 Pages.

The utilization of fossil fuels (i.e., coal, petroleum, and natural gas) as the main energy source gives rise to serious environmental issues, including global warming caused by the continuously increasing level of atmospheric CO2. To deal with this challenge, fossil fuels are being partially replaced by renewable energy such as solar and wind. However, such energy sources are usually intermittent and currently constitute a very low portion of the overall energy consumption. Recently, the electrochemical conversion of CO2 to chemicals and fuels with improved energy density driven by electricity derived from renewable energy has been recognized as a promising strategy towards sustainable energy. The activation and reduction of CO2, which is a thermodynamically stable and kinetically inert molecule, is extremely challenging. Although the participation of protons in the CO2 electroreduction reaction (CO2RR) helps lower the energy barrier, high overpotentials are still needed to efficiently drive the process. On the other hand, the concurrent hydrogen evolution reaction (HER) under CO2RR conditions leads to lower selectivity toward CO2RR products. Electrocatalysts that are highly active and selective for multicarbon products are urgently needed to improve the energy efficiency of CO2RR. The reduction of CO2 involves multiple proton-electron transfers and has many complex intermediates. Recent reports have shown that the relative stability of the intermediates on the surface of catalysts determines final reaction pathways as well as the product selectivity. Furthermore, this reaction displays a strong structure-sensitivity. The atomic arrangement, electronic structure, chemical composition, and oxidation state of the catalysts significantly influence catalyst performance. Fundamental understanding of the dependence of the reaction mechanisms on the catalyst structure would guide the rational design of new nanostructured CO2RR catalysts. As a reaction proceeding in a complex environment containing gas/liquid/solid interfaces, CO2RR is also intensively affected by the electrolyte. The electrolyte composition in the near surface region of the electrode where the reaction takes place plays a vital role in the reactivity. However, the former might also be indirectly determined by the bulk electrolyte composition via diffusion. Adding to the complexity, the structure, chemical state and surface composition of the catalysts under reaction conditions usually undergo dynamic changes, especially when adsorbed ions are considered. Therefore, in addition to tuning the structure of the electrocatalysts, being able to also modify the electrolyte provides an alternative method to tune the activity and selectivity of CO2RR. In situ and operando characterization methods must be employed in order to gain in depth understanding on the structure- and electrolyte-sensitivity of real CO2RR catalysts under working conditions. This Account provides examples of recent advances in the development of nanostructured catalysts and mechanistic understanding of CO2RR. It discusses how the structure of a catalyst (crystal orientation, oxidation state, atomic arrangement, defects, size, surface composition, segregation, etc.) influences the activity and selectivity, and how the electrolyte also plays a determining role in the reaction activity and selectivity. Finally, the importance of in situ and operando characterization methods to understand the structure- and electrolyte-sensitivity of the CO2RR is discussed.
Category: Chemistry

Piece by Piece - Electrochemical Synthesis of Individual Nanoparticles and their Performance in ORR Electrocatalysis

Authors: Mathies V. Evers, Miguel Bernal, Beatriz Roldan Cuenya, Kristina Tschulik
Comments: 9 Pages.

The impact of individual HAuCl4 nanoreactors is measured electrochemically, which provides operando insights and precise control over the modification of electrodes with functional nanoparticles of well-defined size. Uniformly sized micelles are loaded with a dissolved metal salt. These solution-phase precursor entities are then reduced electrochemically - one by one - to form nanoparticles (NPs). The charge transferred during the reduction of each micelle is measured individually and allows operando sizing of each of the formed nanoparticles. Thus, particles of known number and sizes can be deposited homogenously even on nonplanar electrodes. This is demonstrated for the decoration of cylindrical carbon fibre electrodes with 25 +/- 7 nm sized Au particles from HAuCl4-filled micelles. These Au NP-decorated electrodes show great catalyst performance for ORR (oxygen reduction reaction) already at low catalyst loadings. Hence, collisions of individual precursor-filled nanocontainers are presented as a new route to nanoparticle-modified electrodes with high catalyst utilization.
Category: Chemistry

Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions

Authors: Alexander Bagger, Rosa M. Arán-Ais, Joakim Halldin Stenlid, Egon Campos dos Santos, Logi Arnarson, Kim Degn Jensen, María Escudero-Escribano, Beatriz Roldan Cuenya, Jan Rossmeisl
Comments: Pages.

Electrochemical reactions depend on the electrochemical interface; between the catalytic surfaces and the electrolytes. To control and advance electrochemical reactions there is a need to develop realistic simulation models of the electrochemical interface to understand the interface from an atomistic point-of-view. Here we present a method for obtaining thermodynamic realistic interface structures, a procedure to derive specific coverages and to obtain ab initio simulated cyclic voltammograms. As a case study, the method and procedure is applied in a matrix study of three Cu facets in three different electrolyte. The results are validated by a direct comparison with experimental cyclic voltammograms. The alkaline (NaOH) electrolyte CV are described by H* and OH*, while neutral (KHCO3) the CO3* species are present and in acidic (KCl) the Cl* species dominate. An almost one-to-one mapping is observed from simulation to experiments giving an atomistic understanding of the interface structure of the Cu facets. The strength of atomistic understanding the interface at electrolyte conditions will allow realistic investigations of electrochemical reactions in future studies.
Category: Chemistry

A Kinetic Study on the Oxidation of Pharmaceutically Significant PEG–400 by Periodate

Authors: K. V. S. Koteswara Rao, R. Venkata Nadh, M. Narasaiah
Comments: 5 Pages.

Polyethylene glycol-400 (PEG-400) has a spectrum of applications in pharmaceutical field. PEG-400 oxidation was carried out in alkaline medium by using potassium periodate as an oxidant. Rate of the reaction was found to be first order dependence on the oxidant concentration. In the studied range, substrate concentration didn’t change the reaction rate. Increase of alkali concentration decreased the reaction rate and order of the reaction with respect to alkali was inverse fractional. Effect of temperature on reaction rate was studied and then Arrhenius parameters were calculated. A suitable rate law was proposed based on the observed experimental results.
Category: Chemistry

Лекция презентация: "Механизм и таблицы периодизации химических элементов" (новая система периодизации атомов)

Authors: Райков Александр Геннадьевич
Comments: 11 Pages. Лекция презентация является фрагментом печатного издания "Том Третий"

Настоящее просветительское издание подготовлено для ознакомления широких кругов общественности и научного сообщества с новой системой периодизации химических элементов на основе универсального и всеобъемлющего механизма (закона) причинно-следственной периодичности возникновения, развития и угасания качественно-количественных форм и процессов материи. Периодизация химических элементов (атомов) выполнена на основе разработанного автором принципиально нового операционно-аналитического (математического) аппарата философии диалектического материализма. Лекция презентация является фрагментом печатного издания "Том Третий"
Category: Chemistry

Rapid One-Step Chemical Synthesis of Polyaniline-Manganese Ferrite Nanocomposites Without External Initiator and Mechanical Agitation

Authors: Emmanuel F.C. Chimamkpam, Thomas Schweizer, Andreas Schilling, Jose M.F. Ferreira
Comments: 4 Pages. ISBN: 978-1-4398-7142-3; DOI: 10.5281/zenodo.3524366

We describe a rapid one-step, room temperature method to chemically synthesize bulk quantities of nanocomposites comprising specifically of manganese ferrite (MnFe2O4) and polyaniline (conductive form). Typically a chemical agent, for example ammonium peroxydisulfate, is used to start the polymerization of aniline in the presence of ferrites, and stirring of the reaction system for several hours is also very common. Our approach allows for the nanocomposites to be formed in less than thirty minutes without adding an external polymerization initiator/surfactant and applying any form of mechanical agitation. This process affords the possibility to grow thin films of polyaniline-MnFe2O4 directly on device substrates. Structural, thermal, magnetic and electrical studies did reveal significant chemical interactions between MnFe2O4 and polyaniline matrix. The nanocomposites are magnetic semiconductors with long rod-shaped structures of average diameter in the nanometer scale range and optical properties resembling that of conductive polyaniline. They exhibit a positive magnetoresistance across all temperature ranges with a minimum at around 250 K, corresponding to the temperature for their uniform-to-irregular transition in dynamic stability behavior and likewise coinciding with a minimum in their profile of electrical conduction mechanism (one-dimensional variable range hopping below 250 K) – these complementarities are important for hybrid spintronic applications.
Category: Chemistry

Ulipristal Acetate Determination Using MBTH

Authors: Giri Prasad Gorumutchu1, Venkata Nadh Ratnakaram2, Kishore VNV3
Comments: 7 Pages.

A simple visible spectrophotometric method is proposed for the determination of ulipristal acetate present in bulk and tablet formulation. The currently proposed method is established based on MBTH oxidation by ferric ions to form an active coupling species (electrophile), followed by its coupling with the ulipristal in acidic medium to form high intensi��ied green colored chromophore having max at 609 nm. Validated the method as per the current guidelines of ICH. Beer’s law was obeyed in the concentration range of 6.25 – 37.50 g mL��1 with a high regression coef��icient (r > 0.999). Reproducibility, accuracy, and precision of the method are evident from the low values of R.S.D. This method can be used in quality control laboratories for routine analysis of ulipristal acetate in bulk drug and pharmaceutical dosage forms.
Category: Chemistry

Treatment of Urine

Authors: Ahmed Farghali Abdelrehim
Comments: 14 Pages. A World with an Unlimited Source of Water!

In most recent years, Egypt has been suffering from some grand challenges that disrupt its march of progress. Amongst all these challenges, the dilemma concerning water and agriculture has become worse than before and requires immediate resolution. Egypt depends on conventional water resources that face many problems due to over-consumption and pollution. The purpose of the study is to implement a practical solution related to treatment of wastewater and advanced irrigation water techniques. Therefore, it was decided to conduct an extensive research to find a suitable solution. By taking into account the prior solutions, it was obvious that the chosen solution, which is a urine treatment system provided with an Arduino based irrigation system, will be an ideal solution for water crisis in Egypt. A prototype was constructed with specific design requirements such as the quality of water and the efficiency of irrigation system. By testing the prototype, the results were more preferable than expected as it confirmed that the project fulfilled its design requirements. In conclusion, these promising results gave us a clue that this project will be so powerful on large scales in the near future.
Category: Chemistry

Of Riociguat Using Ninhydrin as a Chromogen,

Authors: Giri Prasad Gorumutchu, Venkata Nadh Ratnakaram, Balamurali K
Comments: 11 Pages.

A simple method is described to determine the amount of riociguat in bulk and tablet formulation by visible spectrophotometry. Formation of a chromophore with max of 597 nm, due to the reaction between the aromatic amine groups present on riociguat and ninhydrin in citric acid medium forms the basis for the current method. Extension of conjugation due to attachment of two ninhydrin molecules to a riociguat molecule explains the noticed high intensity as well as max of the generated chromophore. Current ICH guidelines were followed to validate the method. The obtained regression equation (y = 0.0316x+0.001) has a good correlation coefficient (> 0.999) in the studied range of 5.0-30.0 μg mL-1. Due to lack of separation steps in the method, it is found to be rapid as well as simple. The recovery levels of riociguat were in the range of 99.87 – 100.06.
Category: Chemistry

Biowaste Material Utilization for Water Defluoridation & Statistical Investigation of Ground Water in Nalgonda District

Authors: Kiran Kumar K, Venkata Nadh Ratnakaram, Krishnaveni G, Rao KS
Comments: 8 Pages.

Physicochemical parameters of ground water in Nalgonda District of Telangana (erstwhile a part of Andhra Pradesh), India were measured and analysed by statistical investigation. Activated carbons were prepared from bio-waste materials viz., Citrous nobilis, Bombax malabaricum, Pithacelobium dulce and Citrous limon sheaths (CNC, BMC, PDLC and CLC respectively) and were utilized as adsorbents for defluordization of the collected water samples, which were found to be satisfactory.
Category: Chemistry

Oxidation of Polyethylene Glycol-200 by Potassium Periodate in Alkaline Medium: a Kinetic Study

Authors: K. V. S. Koteswara Rao1, R. Venkata Nadh2
Comments: 7 Pages.

Kinetics of PEG-200 oxidation by potassium periodatewas studied in alkaline medium. First-order dependence of reaction on periodate was observed. Rate of the reaction was found to be independent of substrate concentration. An inverse fractional order with respect to alkaliwas shown. Arrhenius parameters were calculated. Rate law was postulated taking into consideration of experimental results.
Category: Chemistry

Periodate Oxidation of PEG–600, an Essential Pharmaceutical Polymer

Authors: K. V. S. Koteswara Rao1, R. Venkata Nadh2, K. Venkata Ratnam2
Comments: 6 Pages.

Objective: To study the kinetics of periodate oxidation of polyethylene glycol-600 (PEG-600), a familiar non-toxic polymer used in pharmaceutical and other fields of industry. Methods: Reactions were carried out in alkaline medium and measured the kinetics by iodometry. One oxygen atom loss or two electrons transfer was observed per each molecule of periodate i.e., the rate of reaction was measured periodate converts to iodate because the formed iodate species is unable to oxidize the substrate molecules. Results: Based on log (a-x) versus t plots, order w. r. t. oxidant (periodate) is unity. Reactions were found to be independent of substrate (PEG-600) concentration. A decrease in rate with an increase in alkali concentration [OH–] was found and order was inverse fractional. Temperature dependence of reaction rate was studied and then calculated the corresponding Arrhenius parameters. Conclusion: An appropriate rate law was proposed by considering the above experimental results.
Category: Chemistry

Kinetics of Periodate Oxidation of Polyoxyethylene – 300, a Biodegradable Pharmaceutical Polymer

Authors: Koteswara Rao K.V.S1, Venkata Nadh R2, Venkata Ratnam
Comments: 7 Pages.

Polyoxyethylene – 300 (POE) is a well-known biodegradable pharmaceutical polymer. In order to understand the stability of POE and to derive the reaction rate law, the title reaction was carried out in aqueous alkaline medium. Reaction was found to be ��irst order dependent on the concentration oxidant (periodate) and independent of substrate (POE) concentration. A retardation of reaction rate with an increase in hydroxide concentration shows an inverse fractional order in it. Based on the studies of the temperature dependence of reaction, evaluated the activation parameters.
Category: Chemistry

Mass Transfer, Kinetic, Equilibrium, and Thermodynamic Study on Removal of Divalent Lead from Aqueous Solutions Using Agrowaste Biomaterials, Musa Acuminata, Casuarina Equisetifolia L., and Sorghum Bicolor

Authors: Ramya Prasanthi Mokkapatia, Venkata Nadh Ratnakaramb, Jayasravanthi Mokkapatic
Comments: 13 Pages.

Three distinct agricultural waste materials, viz., casuarina fruit powder (CFP), sorghum stem powder (SSP), and banana stem powder (BSP) were used as low-cost adsorbents for the removal of toxic lead(II) from aqueous solutions. Acid treated adsorbents were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and Fourier transform infrared spectroscopy (FTIR). The effects of parameters like adsorbent dose, pH, temperature, initial metal ion concentration, and time of adsorption on the removal of Pb(II) were analyzed for each adsorbent individually and the efficiency order was BSP > SSP > CFP. Based on the extent of compatibility to Freundlich/Langmuir/Dubinin–Radushkevich/ Temkin adsorption isotherms and different models (pseudo-first and second order, Boyd, Weber’s, and Elovich), chemisorption primarily involved in the case of BSP and SSP, whereas simultaneous occurrence of chemisorption and physisorption was proposed in the case of CFP correlating with the thermodynamic study results conducted at different temperatures. Based on the observations, it was proposed that three kinetic stages involve in the adsorption process, viz., diffusion of sorbate to sorbent, intra particle diffusion, and then establishment of equilibrium. These adsorbents have a promising role towards the removal of Pb(II) from industrial wastewater to contribute environmental protection.
Category: Chemistry

Novel 1,3,4-Thiadiazole Linked Amide Derivatives of Pteridone: Synthesis and Study of Anticancer Activities

Authors: Eeduri Ramya Devi, Reddymasu Sreenivasulu, Koya Prabhakara Rao, Ratnakaram Venkata Nadh, Malladi Sireesha
Comments: Pages.

Cancer is a second leading cause of death after heart attack, in developing as well as undeveloped countries. It is caused by unregulated growth and metastasis of the abnormal cancer cells. Cancer can be cured by radiation, immunotherapy and chemotherapy, among them; chemotherapy is a good treatment for cancer, in which chemotherapeutic drug is used. The anticancer activity of newly synthesized compounds (13a-j) was carried out on four different types of human cancer cell lines like MCF-7 (breast), A549 (lung), Colo-205 (colon) and A2780 (ovarian) by the MTT method, and compared to etoposide used as a positive control. Among them, compound 13g with electron-withdrawing (3,5-dinitro) group, exhibited more promising activity in all cell lines (MCF-7 = 0.10±0.076 μM, A549 = 0.17±0.039 μM, Colo-205= 0.13±0.022 μM and A2780 = 0.87±0.027μM). This compound may act as lead drug in cancer chemotherapy. In future, this compound can be examined for clinical studies.
Category: Chemistry

An Incorporatory and Non-Discriminate Analysis of Mystopropanic Physics

Authors: Logan Morales, Alex Kashkin
Comments: 8 Pages.

According to all known laws of chemistry, mystopropane should not be able to form, but it does anyway because mystopropane does not care what humans think is impossible. Recent developments in the intense and very mysterious field of isobutane have revealed different forms of this strange molecule that have been shown to be created in new and novel ways that were previously thought to be impossible. Mystopropane is structurally very similar to isobutane and may look the same to the naked eye (considering one cannot see a molecule with the naked eye). The differences between isobutane and mystopropane will be revealed throughout this study, which will include the in-depth research of scientists like Daved Von Walkerheim II and Devang Deepak. The “Great Kacklehauser-Shimeryton Debate” will also be thoroughly mentioned because of its contributions to the continued research on mystopropane.
Category: Chemistry

Is Nuclear Fusion Worth the Wait? the Greenhouse as a Red Herring

Authors: Sosale Chandrasekhar
Comments: 12 Pages.

Nuclear fusion seems unviable in view of the invalidity of the familiar nuclear binding energy curve (as previously argued at length). Unsurprisingly, therefore, clear-cut cases of nuclear fusion are practically non-existent (at least in the public domain). Recent reports, intriguingly, indicate renewed interest in nuclear fusion by both public and private agencies. As the fundamental basis of fusion seems dubious, perhaps a more circumspect approach – in view of the enormous investments involved – is indicated. Furthermore, fusion is being seen as an attractive alternative to fossil fuels, which are associated with greenhouse gas emissions. However, there are apparently serious problems with the current view of global warming, in particular the neglect of atmospheric heating via Raman scattering of visible light by N2 and O2, as also the possibility that the greenhouse gases emit infrared radiation ‘spontaneously’ via thermal excitation. These considerations indicate a fundamental reappraisal of current approaches to global warming and the search for alternative energies.
Category: Chemistry

The Amount of Organic Compounds.

Authors: Bezverkhniy Volodymyr Dmytrovych.
Comments: 7 Pages.

It is shown that the amount of organic compounds is uncountable infinite set. Uncountable infinite sets is also the number of substances in one homologous series, the number of homologous series themselves, as well as the number of functional groups. Obviously, the carbon form of life has literally countless organic substances for the origin of life. It can be shown that the probability origin life in the infinite Universe is equal to one. It can also be shown that using the encoding of genetic information on “alkane DNA”, uncountable infinite sets of synthetic artificial biospheres can be obtained.
Category: Chemistry

Calculation by Uff Method of Frequencies and Vibrational Temperatures of the Unit Cell of the Rhodochrosite Crystal

Authors: Ricardo Gobato, Marcia Regina Risso Gobato, Alireza Heidari
Comments: 5 Pages. International Journal of Advanced Chemistry, 7 (2) (2019) 77-81

The electronic oscillator circuit that uses the mechanical resonance of a vibrating crystal of piezoelectric material to create an electrical signal with a precise frequency is a crystal oscillator. Particularly one using a quartz crystal works by distorting the crystal with an electric field, when voltage is applied to an electrode near or on the crystal. Other crystals such as rhodochrosite also have piezoelectric properties. The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnC03) shows complete solid solution with siderite (FeC03), and it may contain substantial amounts of Zn, Mg, Co, and Ca. A molecular dynamic via molecular mechanics using the UFF (Universal Forces Field) provided the vibrational frequencies of the fundamental structure of the crystal molecule. The frequencies and vibrational temperatures of the unit cell of rhodochrosite obtained by UFF were calculated in the range from 0.6059 to 1,731.38 cm-1 and 0.87 to 2,491.06 K, respectively.
Category: Chemistry

Ab Initio Study of the Main Components of Biodiesel Derived from Soybean Oil

Authors: José Agripino de Araújo, Carlos Davidson Pinheiro, Luciano Leal Morais Salles, Albaneide Fernandes Wanderley, Elson Longo
Comments: 12 Pages.

The present study was conducted using the Gaussian 03 computational package to demonstrate properties involving the main molecules of methyl esters derived from fatty acids in soybean oil. The data were analyzed in terms of the energy of the system and Mulliken charges on the atoms investigated. The aim was to address the problem of fossil fuels with regard to environmental impact. Theoretical analysis of the ester molecules resulting from the transesterification reaction with methanol was performed based on the ab initio method using the 6-31G basis set.
Category: Chemistry

A Simple Model with a Unified Form of Equations for Space, Mass, and the Periodic Table

Authors: William Craig Byrdwell
Comments: 33 Pages. The version of this manuscript that contains the approximations for accurate monoisotopic masses (a.k.a. The 99.989% Solution) is "The Case for Whole PI and Alternative Equations for Space, Mass, and the Periodic Table", DOI: 10.13140/RG.2.1.3348.6968/2

A new series of equations for space, mass and the Periodic Table based on a common pattern is presented. Three equations for circular space represent the circumference (C), area (A), and volume (V) of a circle or sphere, which are mathematically equivalent to the conventional equations, specifically, C=2πr, A=πr², and V=4/3πr³. The new equations incorporate a new understanding of pi, referred to as Whole PI to distinguish it from the classic understanding. A new symbol for Whole PI is presented and explained. Using Whole PI, the equations for the dimensions of space become 2PId^p/2p for the first dimension and PId^p/2p for the others. It is further shown that the second mass, helium, stands in relation to the first mass, hydrogen, the same as the second dimension of space stands in relation to the first dimension of space, specifically, H=2m^p/2p and He=m^p/2p, in which m equals the integer unit mass (m=1), the power signifies the atomic number (and therefore the number of electrons), and the denominator signifies the integer mass of the atom. Because of the similarity to the equations for dimensions of space, the elements may be referred to as dimensions of mass. Using the new equations, it is shown that the Periodic Table contains exactly ten dimensions of mass, and the other elements can be considered deconstructions of the ten dimensions of mass. This report shows a common pattern behind space and mass, and provides new insight into the anomalies in the Periodic Table.
Category: Chemistry

Design of a Domestic Defluoridizing Unit

Authors: Shaheda Parveen, Venkata Nadh Ratnakaram, Sireesha Malladi, K. Kiram Kumar
Comments: 11 Pages.

While trace amounts of fluorine are essential for life, its excessive intake leads to a disease known as fluorosis. It is a predominant ailment in majority of the countries inclusive of India. It is caused also by drinking fluoride containing water. Retention of fluorine in bones and teeth occurs through F−–(OH−) exchange on their inorganic component known as hydroxylapatite. Endeavour of the present study is to design a column using activated alumina as an adsorbent for continuous defluoridation ofwater for domestic purpose. As a part of it, operational defluoridation capacity of aluminawas determined by variation of different factors (amount of alumina, time, temperature, added salts). A family of four members was taken as a model. The initial and final fluoride concentrations were taken as 2.0 and 0.7 ppm, respectively. Dimension of the unit (adsorbent bed diameter and height) was determined.
Category: Chemistry

Simultaneous Saccharification and Fermentation of Watermelon Waste for Ethanol Production

Authors: Venkata Nadh Ratnakaram, C. G. Prakasa Rao, Satya Sree
Comments: 13 Pages.

As the world oil reserves are draining day by day, new resources of carbon and hydrogen must be investigated to supply our energy and industrial needs. An extensive amount of biomass is accessible in many parts of the world and could be utilized either directly or as crude material for the production of different fuels. The motivation behind the present research is to find an appropriate strain for the fermentation of watermelon waste to get ethanol. Saccharification and fermentation (SSF) of watermelon waste were carried out simultaneously in the presence of A. niger and S. cerevisiae (toddy origin and baker’s yeast). Toddy originated S. cerevisiae culture is found to be more active than that of baker’s yeast. For the ethanol production, the optimized conditions for different parameters like temperature, time, strain and pH are finalized.
Category: Chemistry

Laser Organic Synthesis

Authors: Domenico Oricchio
Comments: 1 Page.

I hypothesize that organic synthesis is possible using a universal automatic machine
Category: Chemistry

Novel 1,3,4-Thiadiazole Linked Amide Derivatives of Pteridone: Synthesis and Study of Anticancer Activities

Authors: Eeduri Ramya Devi, Reddymasu Sreenivasulu, Koya Prabhakara Rao, Ratnakaram Venkata Nadh, Malladi Sireesha
Comments: 7 Pages.

Cancer is a second leading cause of death after heart attack, in developing as well as undeveloped countries. It is caused by unregulated growth and metastasis of the abnormal cancer cells. Cancer can be cured by radiation, immunotherapy and chemotherapy, among them; chemotherapy is a good treatment for cancer, in which chemotherapeutic drug is used. The anticancer activity of newly compounds (13a-j) was carried out on four different types of human cancer cell lines like MCF-7 (breast), A549 (lung), Colo-205 (colon) and A2780 (ovarian) by the MTT method, and compared to etoposide used as a positive control. Among them, compound 13g with electron-withdrawing (3,5- dinitro) group, exhibited more promising activity in all cell lines (MCF-7 = 0.10±0.076 μM, A549 = 0.17±0.039 μM, Colo-205= 0.13±0.022 μM and A2780 = 0.87±0.027μM). This compound may act as lead drug in cancer chemotherapy. In future, this compound can be examined for clinical studies.
Category: Chemistry

Artificial Intelligence, Physical Substantiation of the Chemical Bond and Synthesis of New Substances

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 6 Pages.

Given the physical justification of the chemical bond as a standing de Broglie wave of valence electrons, it is quite possible to have an accurate theoretical description of the chemical bond (molecules), which will lead to the rejection of the real synthesis of substances. The synthesis of all theoretically possible new substances is practically impossible due to the insufficiency of matter. Therefore, in the future, synthesis will inevitably move to virtual reality, where it will be produced by AI. But, this requires a strict description of the chemical bond.
Category: Chemistry

Oxford Dictionary of Chemistry, the Seventh Edition and the Graphical Law

Authors: Anindya Kumar Biswas
Comments: 18 Pages.

We study the Oxford Dictionary Of Chemistry, the seventh edition. We draw the natural logarithm of the number of head entries, normalised, starting with a letter vs the natural logarithm of the rank of the letter, normalised. We conclude that the Dictionary can be characterised by BP(4,$beta H=0$) i.e. a magnetisation curve for the Bethe-Peierls approximation of the Ising model with four nearest neighbours with $beta H=0$, in the absence of external magnetic field, H.$beta$ is $frac{1}{k_{B}T}$ where, T is temperature and $k_{B}$ is the tiny Boltzmann constant.
Category: Chemistry

Chemical Bond, De Broglie Waves and Bond Multiplicity

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 19 Pages.

It is shown that the chemical bond is a purely quantum effect: when bonds are formed, the nuclei of atoms are inside the de Broglie waves of valence electrons. Moreover, the distance between chemically bound nuclei is always and for all types of bonding less than the de Broglie waves of valence electrons. Therefore, a chemical bond is a quantum mechanical effect. The physical substantiation of the multiplicity of the bond, which is the linear energy density of the chemical bond, is also given.
Category: Chemistry

Review: Benzene Based on a Three-Electron Bond

Authors: Bezverkhniy Volodymyr Dmytrovych
Comments: 145 Pages. In Russian

Using the concept of three-electron bond we can represent the actual electron structure of benzene and other molecules, explain specificity of the aromatic bond and calculate the delocalization energy. Gives theoretical justification and experimental confirmation of existence of the three-electron bond. It was shown, that functional relation y = a + b/x + c/x² fully describes dependence of energy and multiplicity of chemical bond from bond distance.

Используя концепцию трёхэлектронной связи можно изобразить реальную электронную структуру бензола и других молекул, объяснить специфику ароматической связи и рассчитать энергию делокализации. Приведено теоретическое обоснование и экспериментальное подтверждение существования трёхэлектронной связи. Показано, что функция y = a + b/x + c/x² полностью описывает зависимость энергии и кратности химической связи от длины связи.
Category: Chemistry

Chemical Bond as the Main Problem of Modern Chemistry and Physics (in Russian)

Authors: Bezverkhniy Volodymyr Dmytrovych, Bezverkhniy Vitaliy Volodymyrovich
Comments: 34 Pages.

The formation of a chemical bond is considered from a general theoretical point of view as the interaction of various fermions. It is shown that using modern classical concepts of chemical bonding it is impossible to obtain (strictly theoretically) a physical justification for the cause of the formation of a chemical bond. The inapplicability of the Pauli principle to the chemical bond is shown, and a new theoretical model of the chemical bond based on the Heisenberg uncertainty principle is proposed.

Образование химической связи рассматривается с общетеоретической точки зрения как взаимодействие различных фермионов. Показано, что используя современные классические представления о химической связи невозможно получить (строго теоретически) физическое обоснование причины образования химической связи. Показана неприменимость принципа Паули к химической связи и предложена новая теоретическая модель химической связи, основанная на принципе неопределенности Гейзенберга.
Category: Chemistry

How the Earth as a Cooling Star Created Abiotic Fuel

Authors: Ivo van der Rijt
Comments: 2 Pages.

This paper describes the Fisher-Tropsch synthesis that happened on Earth when it was a younger star.
Category: Chemistry