Chemistry

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Recent submissions

Any replacements are listed further down

[92] viXra:1603.0359 [pdf] submitted on 2016-03-25 15:38:36

A New Linear Equation Relating Interfacial Tension of Mercury and Isotension Potentials Describing Asymmetry in Electrocapillary Curves

Authors: Raji Heyrovska
Comments: Pages. In Eqs. 3 and 4a, the last terms should read 1-R(+) and -52.01 resply.

It has been known for over a century that the interfacial tension of mercury dipping in electrolyte solutions changes with applied potential following a near parabolic course called the electrocapillary curve. Solution components adsorbable on mercury produce asymmetric curves with respect to the potential at the electrocapillary maximum. A simple mathematical description of this asymmetry has so far exercised and eluded many scientists. Here, the author shows a simple linear relation which describes the electrocapillary curves, using the existing data.
Category: Chemistry

[91] viXra:1603.0358 [pdf] submitted on 2016-03-25 11:58:59

The Haber Process Made Efficient by Hydroxylated Graphene

Authors: Vitaly Chaban, Oleg Prezhdo
Comments: 14 Pages.

The Haber-Bosch process is the main industrial method for producing ammonia from diatomic nitrogen and hydrogen. Very demanding energetically, it uses an iron catalyst, and requires high temperature and pressure. Any improvement of the Haber process will have an extreme scientific and economic impact. We report a significant increase of ammonia production using hydroxylated graphene. Exploiting the polarity difference between N2/H2 and NH3, as well as the universal proton acceptor behavior of NH3, we demonstrate a strong shift of the equilibrium of the Haber-Bosch process towards ammonia. Hydroxylated graphene provides the polar environment favoring the forward reaction, and remain stable under the investigated thermodynamic conditions. Ca. 50 kJ mol-1 enthalpy gain and ca. 60-70 kJ mol-1 free energy gain are achieved at 298 1300 K and 1 1000 bar, strongly shifting the reaction equilibrium towards the product. A clear microscopic interpretation of the observed phenomenon is given using electronic structure calculations and real-time reactive simulations. The demonstrated principle can be applied with many polar groups functionalizing a substrate with a high surface area, provided that the system is chemically inert to H2, N2 and NH3. The modified Haber-Bosch process is of significant importance to the chemical industry, since it provides a substantial increase of the reaction yield while decreasing the temperature and pressure, thereby, reducing the cost.
Category: Chemistry

[90] viXra:1603.0199 [pdf] submitted on 2016-03-13 08:00:26

Simple and Exact Additivity of Atomic and Ionic Radii in Various Types of Bonds in Small as Well as Large Molecules

Authors: Raji Heyrovska
Comments: 15 pages

The nature of the chemical bond has intrigued many a mind. Bohr’s theory of the hydrogen atom, which celebrated its centennial recently, gave the correct value but a negative sign for the energy. As this would imply that the energy of the Universe, which consists of 70% hydrogen, is negative, the author was dissatisfied with it. So she proposed a modified approach to the problem, which showed that the energy is positive. Moreover, she found that the Bohr radius is divided into two Golden sections pertaining to the electron and proton. This idea cascaded into the finding that all bond lengths in small as well as large molecules are simply exact sums of the appropriate atomic and or Golden ratio based ionic radii of adjacent atoms or ions. Over the years, this has proved to be correct for various types of bonds, including hydrogen bonds, bonds in graphite and in benzene dimers.
Category: Chemistry

[89] viXra:1603.0168 [pdf] submitted on 2016-03-10 13:50:13

Absolute Potentials of the Standard Hydrogen Electrode, Reference Electrodes and Aqueous Redox Couples of Elements of Gps. I -VIII

Authors: Raji Heyrovska
Comments: 5 pages

Electrochemical potentials are conventionally referred to that of the standard hydrogen electrode (SHE) arbitrarily as zero, in the absence of the knowledge of the latter. More than two centuries after Volta, the author demonstrated for the first time, a new simple linear relation between the gaseous ionization potentials (I) and the aqueous standard redox potentials using existing data for the elements of various Groups in the Periodic Table. All these straight lines (except for Gp. VII) converged to one point at I = 0, yielding the absolute potential of SHE as 4.20 (+/- 0.03)V. For halogens (Gp. VII), the value was found to be 2.87 (+/-0.01) V. This enabled converting the existing standard potential data into absolute potentials. Since the gaseous ionization potentials are inversely proportional to the Bohr radius, an extension of the idea to absolute aqueous redox potentials enabled estimating the radii of redox components in solution and correlating them with their covalent radii.
Category: Chemistry

[88] viXra:1603.0133 [pdf] submitted on 2016-03-08 13:15:37

Solution Chemistry Simplified Based on Arrhenius' Theory of Electrolytic Dissociation and Hydration For all Concentrations

Authors: Raji Heyrovska
Comments: 17 pages

Arrhenius theory of partial dissociation of electrolytes rose to its heights and fame when he was awarded the Nobel Prize (1903). While the theory was still being developed to account for the non-ideal properties of electrolytes at higher concentrations, it was unfortunately replaced by Lewis’ empirical concepts of activity and activity coefficients. With the near success of the Debye-Huckel theory of inter-ionic interactions for very dilutions, the latter was erroneously extended over the next few decades by extended parametrical equations to higher concentrations assuming complete dissociation at all concentrations. This eventually turned solution theory into a mere catalogue of parameters. Therefore, the present author abandoned it all and started systematically analyzing the available experimental data as such. She found that with the degrees of dissociation and ‘surface’ and ‘bulk’ hydration numbers obtained from vapor pressure data, properties of electrolytes could be explained quantitatively over the whole concentration range, using simple mathematical equations.
Category: Chemistry

[87] viXra:1603.0049 [pdf] submitted on 2016-03-04 05:28:19

Study on Properties Analysis of Knitwear After Acid Wash

Authors: Elias Khalil
Comments: 5 Pages.

This article deals with the investigation on the effect of the acid washing (with thermocol balls and potassium permanganate) on different properties of three knitted garments (Single Jersey 100% Cotton T-shirt, Single Jersey 95% Cotton 5% Spandex T-Shirt and 1×1 Rib100% Cotton T- Shirt). Typical washing procedures and techniques were followed and then physical properties were analyzed under standard condition. It is observed that fabric weight, CPI, WPI, spirality and shrinkage increase while bursting strength, stitch length absorbency decrease after washing treatment. PH of all the samples is under controlled and lies between 7 – 8. There is no change in pilling, colorfastness to wash, water and dry rubbing while a little bit decrease in wet rubbing.
Category: Chemistry

[86] viXra:1602.0348 [pdf] submitted on 2016-02-27 11:04:49

A Simple and Exact Interpretation of the Bond Lengths and Stacking Distances in Benzene and its Dimers in Terms of Atomic Covalent Radii

Authors: Raji Heyrovska
Comments: 6 pages, 2 figures

The structure of benzene and the stacking distances in its dimers have long been of interest for scientists. As the various rigorous approaches over the years to understand these have been complicated, the author presents here a new and simple interpretation through the additivity of atomic covalent radii in bond lengths. Considered here are the distances in pi-pi stacking and T-stacking dimers. The latter appears to be a hydrogen bond between a C atom of one benzene ring and the pi-system of the other.
Category: Chemistry

[85] viXra:1602.0184 [pdf] submitted on 2016-02-16 02:53:25

Storage Stability of Biofuel

Authors: H.H. Masjuki, M. Varman, M.Y. Cheah, Y.H. Cheng, M.A. Kalam, A.M. Liaquat, M. Shahabuddin, M. Mofijur
Comments: 13 pages. Paper presented at 2012 International Symposium on Energy Technology and Strategy, Tainan, Taiwan.

Biofuel is one of the prime candidates to take over the role played by fossil fuel as the main source of energy in the future. Numerous studies have been done on the potential of biofuel to produce similar power output generated by the current petrol and diesel which are depleting without any drawbacks. The objective of this particular study is to investigate 4 of the more established vegetable oil in the energy industry namely jatropha, palm, coconut and canola oil in terms of storage stability of biofuel at room temperature and 80ºC. The biofuels were tested in terms of density, kinematic viscosity, Total Acid Number (TAN), flash point and oxidation stability every 2 weeks for 10-12 weeks or 3 months at 2 different temperatures to obtain a conspicuous result. At the end of the experiment and test, it is found that palm oil is the biofuel with the best storage stability. The next biofuel that followed is jatropha oil, canola oil and finally coconut oil. Although palm oil showed poor kinematic viscosity, however it has good stability in terms of density, Total Acid Number (TAN) and also relatively stable oxidation and flash point in comparison with the 4 samples tested. The experiment result and data also showed that effect of continuous heating at 80ºC promotes oxidation process, higher Total Acid Number (TAN), lower flash point as well as increase in density and kinematic viscosity. Next, experimental investigations were carried out to evaluate the storage stabilities of various biodiesel fuels. The biodiesel fuels were palm methyl ester (PME), jatropha methyl ester (JME), coconut methyl ester (COME), 20% blends of PME with diesel fuel and 20% blends of JME with diesel fuel. The ordinary diesel fuel was used for comparison purposes. The biodiesel were tested in terms of density, kinematic viscosity, Total Acid Number (TAN), flash point and oxidation stability every week for 3 months. The results show that almost all fuel samples met the standard specifications regarding oxidation stability. The trends for density, viscosity and TAN increased due to oxidation. For the flash point, the trend also decreased, but the rate was very low. In overall consideration, among the biodiesel, COME was found to be better with respect to storage stabilities. The results of this investigation will be used for sustainable development of biodiesel fuel from various feedstocks
Category: Chemistry

[84] viXra:1602.0091 [pdf] submitted on 2016-02-08 08:26:14

A Simple and Precise Interpretation of the Bond Lengths and Angles in Diborane in Terms of Atomic and Ionic Radii

Authors: Raji Heyrovska
Comments: 5 pages, 3 Figures

Diborane is an unusual molecule with two boron atoms bonded to four terminal hydrogen atoms and two bridging hydrogen atoms. This has puzzled many scientists and gave rise to many theories, with no final definitive explanation. This article brings a simple explanation of the bond lengths and angles in diborane, based on the additivity of atomic and Golden ratio based ionic radii, which was found applicable for many other bonds in small as well as small molecules.
Category: Chemistry

[83] viXra:1602.0032 [pdf] submitted on 2016-02-03 00:49:45

A Kinetic Basis for the Hansch Equation

Authors: Sosale Chandrasekhar
Comments: 13 Pages.

The Hansch equation is a key mathematical relationship and a conceptual guiding principle (QSAR) in the practice of modern medicinal chemistry. Recent years have apparently witnessed a debate on the utility of QSAR, hence it seems opportune to explore its fundamental origins. The Hansch equation leads to a parabolic relationship between drug activity and hydrophobicity. Currently, this is explained on the basis of more efficient drug-receptor interaction at low to moderate hydrophobicity, and decreasing aqueous solubility of the drug at moderate to high hydrophobicity. Herein is presented an alternative kinetic model, essentially based on the rate of the drug-receptor interaction; thus, binding is rate determining up to moderate levels of hydrophobicity, beyond which drug release is rate determining. The overall model is based on the idea that the release of the drug occurs concurrently with a physiological response, although alternative variants are also discussed. Overall, it is argued that QSAR essentially indicates the primacy of electronic over steric effects. This has fundamental implications for the classical theory of drug-receptor binding, which may need to be appropriately reassessed. Thus, the observed structure-activity relationships possibly apply to the kinetics of drug-receptor binding, likely involving substrate-induced conformational changes within the receptor, prior to the binding event. Recent developments in receptor-based drug design methodology apparently support these views.
Category: Chemistry

[82] viXra:1601.0275 [pdf] submitted on 2016-01-25 15:16:39

A Comparison Study on Original and Torrefied Hazelnut Shells using a Bubbling Fluidised Bed Gasifier

Authors: René Laryea-Goldsmith, Alper Sarioğlan, Parvana Aksoy, Işıl Işık Gülsaç, Berrin Engin, Yeliz Durak Çetin, Hakan Karataş
Comments: 12 Pages.

Torrefaction is mild thermo-chemical process similar to pyrolysis, that can be applied to biomass to improve energy density and hydrophobicity. Comparison was made between original and torrefied forms of hazelnut shell agricultural waste biomass, when these materials were subjected to gasification using a “bench-scale” fluidised bed gasifier. Results indicated that a simplified torrefaction process was successful in physical transformation of the hazelnut shell and that the resultant syn-gas was of a relatively higher calorific value, together with lower tar content. Keywords: biomass, TGA, thermogravimetry, thermogravimetic analysis, gasification, fluidisation
Category: Chemistry

[81] viXra:1601.0273 [pdf] submitted on 2016-01-25 10:44:59

The Coulombic Nature of the van der Waals Bond Connecting Conducting Graphene Layers in Graphite

Authors: Raji Heyrovska
Comments: 6 pages, one Figure

Carbon forms a variety of compounds with single, double, triple and the intermediate resonance bonds with atoms of its own or other kinds. This paper is concerned with graphite, a very useful material, which is a stack of electrically conducting graphene layers held together by weak van der Waals (vdW) bonds. It crystallizes in hexagonal and rhombohedral forms, in which the hexagon inter-planar bond distance is 0.34 nm. Here a new and simple approach accounts for this bond length and shows the coulombic nature of the vdW bond.
Category: Chemistry

[80] viXra:1512.0298 [pdf] submitted on 2015-12-12 09:45:05

Nanoscale Bombs

Authors: Vitaly Chaban
Comments: 2 Pages.

An explosion is a quick release of a significant amount of energy from a spontaneous chemical reaction. The liberated energy is expelled in all directions, provides yellow to red flames, and forms various gases, e.g., carbon monoxide, carbon dioxide, and molecular nitrogen, containing double and triple covalent bonds. The explosion reaction, once initiated, is simultaneously driven by large exothermic and positive entropy changes.
Category: Chemistry

[79] viXra:1512.0290 [pdf] submitted on 2015-12-11 04:59:13

Systematic and Efficient Navigating Potential Energy Surface: A Case Study of Silver Doped Gold Clusters for Calibration

Authors: Vitaly V. Chaban
Comments: 15 Pages.

Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This works represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au20 nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au18Ag2 and Au15Ag5 were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported results motivate to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.
Category: Chemistry

[78] viXra:1512.0241 [pdf] submitted on 2015-12-06 07:49:45

Synergistic Degradation of 4-Nitrophenol Using Hydrodynamic Cavitation in Combination with Hydrogen Peroxide

Authors: Mihir N. Bhagat, Mandar P. Badve, Aniruddha B. Pandit
Comments: 5 Pages. Article in Press at the Int. J. of Sustainable Water & Environmental Systems Volume 8, No. 1 (2016).

p-Nitrophenol (PNP), a widely utilized intermediate, is a persistent pollutant present in industrial effluent streams. The inherent toxicity of PNP necessitates its treatment before releasing it in the environment. The conventional approach pertaining to degradation of PNP is based on chemical and biological methods for decomposition. Alternatively, Hydrodynamic Cavitation (HC) is emerging as a promising technology for waste water treatment. This study investigates HC as an alternative technology to degrade PNP and subsequently enhance efficiency by varying involved parameters. The HC-H2O2 system is reported to exhibit synergism for pollutant oxidation, the applicability of which is also investigated for degrading PNP. A PNP solution of fixed concentration was subjected to HC using a circular Venturi. Degradation was studied by varying time, pressure, pH and H2O2 concentration. Decompostion of p-Nitrophenol was quantified by UV-Visible Spectroscopy at 405nm. Degradation of PNP was observed to be directly proportional to time at constant pressure and an initial increase in pressure led to higher degradation. However, on achieving a peak decomposition level, the extent of decomposition declined with further increase in pressure. Experiments done at acidic pH resulted in over two times the decomposition than those done at basic pH. The PNP-H2O2 system exhibited 91% more degradation than the sum of degradations affected by PNP and H2O2 individually. Moreover, subjecting PNP:H2O2 in a molar ratio of 1:5 to HC resulted in near-complete (>95%) degradation. This study proposes variations of parameters for optimum decomposition of PNP using HC and explores the HC-H2O2 system as a promising alternative for the degradation PNP.
Category: Chemistry

[77] viXra:1511.0093 [pdf] submitted on 2015-11-11 09:40:30

Investigation of Different Washing Effects on Physical and Mechanical Properties of Cotton Knitted Garments

Authors: Solaiman, Abdur Rouf, Shamsuzzaman Rasel, Elias Khalil
Comments: 9 Pages.

This paper deals with three types of washing (enzyme, softener, Silicone) effects on 100% cotton Single Jersey T-shirt, Slub Single Jersey T-shirt, Double Lacoste (5% Lycra) Polo shirt, Single jersey CVC (T-shirt) and PC single Jersey (T-shirt). Typical industrial washing procedures and techniques were followed and then physico-mechanical properties were analyzed under standard condition. It is observed that after washing, weight of each garments has increased from 5% to 36%; stitch length of the constituted fabric has decreased from 1% to 10% approximately; CPI has increased 23% for CVC fabric only for enzyme treatment and for other process it has a little bit or no wash effects. Same effects found for WPI except 100% cotton and Double Lacoste. Shrinkage property both for lengthwise and widthwise remains the same except CVC and Double Lacoste knitted garments and spirality has almost unchanged except 100% cotton and slub fabric. Both the dry and wet rubbing properties have improved after any types of wash except 100% cotton on Silicone wash. Water absorbency property has increased; pH of all the samples is under controlled and lies between 4.5 and 5.0. But there is no significant change of colorfastness to wash and stain after these washing treatments.
Category: Chemistry

[76] viXra:1511.0011 [pdf] submitted on 2015-11-02 04:40:55

Classical Thermodynamics: A Web of Convoluted Myths. The Carnot Cycle and the Joule-Thomson Effect Unravelled

Authors: Sosale Chandrasekhar
Comments: 15 Pages.

It is argued that several key ideas upon which thermodynamics was founded are likely dubious and may well need to be abandoned altogether. This particularly applies to certain concepts based on the ideal gas laws, e.g. isothermal and adiabatic expansion and compression. Indeed, this is apparently the reason for the invalidity of the Carnot cycle, a cornerstone of thermodynamics that has widely influenced the evolution of scientific thought and technological innovation over nearly two centuries. (It has been previously argued that the Carnot cycle is self-evidently invalid, as a closed system operating in a cycle cannot yield net work.) Likewise, a re-evaluation of the Joule-Thomson effect indicates that the actual operations performed relate neither to the model employed nor to the derived theoretical construct. In fact, the proof of constant enthalpy during the adiabatic expansion is debatable, the calculated volume changes being invalidated by the accompanying transfer of mass. Thus, the imputed conversion of kinetic to potential energy is unlikely to be valid (the latter, in fact, being associated with higher – rather than lower – pressures). The Joule-Thomson effect is likely the result of simple pressure changes (including a possible Bernoulli Effect at the nozzle), along with mass changes which affect the energy density, akin to those found at high altitudes (‘hill-station effect’).
Category: Chemistry

[75] viXra:1511.0008 [pdf] submitted on 2015-11-01 19:08:30

Challenging Science

Authors: Joel M WIlliams
Comments: 2 Pages.

The author is releasing his book "Challenging Science" as a free, down-loadable, pdf file. The book covers many of his thoughts and research papers in chemistry and physics from the time of his retirement in 1993 to its publication in 2005. The small, 2-page, pdf file in this submission presents the reader with the Table of Contents and the Introduction section of the book. The reader is provided with a link to the author's website where many of the topics in the book are updated and where a link to download the 18Mb pdf file of the full-copy of the book for free is available.
Category: Chemistry

[74] viXra:1510.0455 [pdf] submitted on 2015-10-28 09:24:08

Nonlinear Analysis of Transient Response in Thin Film based Ammonia Detector

Authors: Sai Venkatesh Balasubramanian
Comments: 4 Pages.

The nonlinear analysis of the transient response of a Gallium Oxide thin film based ammonia detector is performed using standard techniques such as Wavelet Analysis and Lyapunov Exponents, all of these targeted towards the resistance transient response as a function of ammonia concentration in ppm. While the distance plots reveal maximum asymmetry in the vicinity of 5ppm, positive Lyapunov Exponents obtained confirm the presence of chaos, while exhibiting a very prominent peak at 5ppm concentration levels. This trend is attributed to the moderate response and recovery times seen for the 5ppm concentration level, making it an ‘optimum’ level of sensitivity. It is opined that the results of nonlinear analysis presented in this work will serve as a stepping stone in the systematic benchmarking of various sensing mechanisms taking into account the nonlinearity in the underlying mechanisms.
Category: Chemistry

[73] viXra:1510.0074 [pdf] submitted on 2015-10-08 09:27:42

Investigation of the Influence of Potassium Permanganate on Denim Jeans Processing During Acid Wash

Authors: Elias Khalil, Atikur Rahman, Md. Solaiman
Comments: 5 Pages.

Denim Jeans finishing is one of the most important value added activities in the washing plant to meet buyer requirements. It is done by creating numerous effects on it. Potassium Permanganate (PP) is a strong oxidizing agent used to make vintage look with acid stone wash. This present investigation deals with the simultaneous effect of processing time and concentration of PP on the physical and mechanical properties of denim garments. Three 100% cotton denim jeans were separately treated with stone acid wash with simultaneous variation of processing time (1. 5, 2 & 2. 5 minutes) and of PP concentration (1. 5, 2 & 2. 5g/l) respectively after typical enzyme bleach wash. Various physical and mechanical properties (Hand feel, Weight, EPI, and PPI, Tensile strength, Shrinkage, Seam strength, Count & stiffness) were investigated before and after each treatment according to standard test methods. It was found that change in processing time and concentration reveals big difference in various properties between treated and untreated garments.
Category: Chemistry

[72] viXra:1509.0275 [pdf] submitted on 2015-09-28 21:29:59

Effect of Processing Time and Concentration of Potassium Permanganate on Physico-Mechanical Properties of Denim Jeans During Stone Washing

Authors: Elias Khalil
Comments: 4 Pages.

Three 100% cotton denim jeans were treated with stone acid wash with the variation of processing time (1.5, 2 & 2.5 minutes) and concentration (1.5, 2 & 2.5g/l) of potassium permanganate after typical enzyme bleach wash. Various physical and mechanical properties (Hand feel, Weight, EPI, and PPI, Tensile strength, Shrinkage, Seam strength, Count & stiffness) were investigated before and after each treatment (concentration and respective time) according to standard test methods. It was found that change in processing time and concentration reveals big difference in various properties between treated and untreated garments.
Category: Chemistry

[71] viXra:1509.0176 [pdf] submitted on 2015-09-20 05:50:31

H2 Cars (Pem Hydrogen Fuel Cells)

Authors: Mahmoud Mohsen Ali Alsayes, Khaled Hazem Hamed Ahmed
Comments: 7 Pages.

For centuries the Energy crisis has been a curse that made Egypt and the world suffer in various ways. Energy is the backbone of many aspects of life; yet depending on fossil fuel as the main source of energy has numerous drawbacks like the high price, transportation, unavailability and pollution to the environment. This has led us to assign the design requirement of having a cheap, available rather than green fuel for cars. As a result, our PEM hydrogen fuel cells are the solution to the problem after making essential changes in order to increase its efficiency while decreasing the price, through using nickel as a catalyst, instead of platinum. Finally the test plan has assured that it meets the design requirements mentioned before, and unquestionably proved that our PEM fuel cell is the right and suitable solution for running vehicles.
Category: Chemistry

[70] viXra:1508.0014 [pdf] submitted on 2015-08-02 05:07:51

Nuclear Representation of Atom Characteristics

Authors: A. Warnery
Comments: 23 Pages. French

Atom characteristics can be represented by a nuclear structure. The nuclear structure depends on protonic forces. Protons attract neutrons and repulse protons. These forces makes two microstructures ; the free proton (in equilibrium between the neutron's attraction and the repulsion forces) and the corpuscle (two protons closely attracted by two or more neutrons). The nuclear structure is compact. Two free protons can make a corpuscle (2n protons). N² corpuscles make a saturated square layer of 2n² protons. Between two saturated layers it is possible to have an insaturated layer of 2(n+1)²-2n²=2n+1 free protons. From the nuclear equator (biggest layer) each successive layer has one proton less per side. The unsaturated layer can be considered as an unsaturated layer of (n) protons per side or a saturated layer of (n-1) protons per side (n/n-1). The structure is simple (see representation page 4-.7). Under the equator the layer has n= 4,3,2,1 (or 3,2,1 or 2,1 or1) protons per side. Above the equator the layer has : 4,3,2,1/0 (or 3,2,1/0 or 2,1/0 or 1/0) protons per side for alkaline metals, 4,3,2/1 (or 3,2/1 or 2/1) protons per side for poor metals, non metals, noble gases, 4,3/2,1 (or 3/2,1) protons per side for transition metals, 4/3,2,1 protons per side for rare earth metals, The characteristics (quantum, chemical) of an atom depends on the number and position of the free protons ; Oxydation (number of free protons in specifics layers), Valency (number of position of free proton), Principal quantum number (number of the unsaturated layer), Azimuthal quantum number, (number of protons per side (n) of the unsaturated layer with 1=s ; 2=p ; 3=d ; 4=f) Magnetic moment (free proton distance from the nuclear meridian), Spin (free proton distance from the neutron, free proton ½ or 0 corpuscle), In this paper, we present how this representation can interpret the physics from a chemical point of view. This representation can help us interpret the quantum physics and understand the dynamic material energy.
Category: Chemistry

[69] viXra:1507.0190 [pdf] submitted on 2015-07-25 13:20:22

Simple Interpretation of the Bond Lengths and Bond Angles in Stratospheric Chlorine Monoxide and Peroxide Based on Atomic and Ionic Radii

Authors: Raji Heyrovska
Comments: 10 pages, 4 Figures

Over the last decade, the bond lengths in many molecules including hydrogen bonds and bond angles in small molecules like water and oxides of nitrogen, sulphur and carbon, were interpreted quantitatively in terms of the appropriate atomic and or the Golden ratio based ionic radii. Recently, the structure and formation of stratospheric ozone were explained using the atomic and ionic radii of oxygen. Presented here is a new, precise and simple explanation of the bond lengths and angles of the oxides of chlorine which cause depletion of stratospheric ozone. This work brings the simplest interpretation compared with existing complicated theories.
Category: Chemistry

[68] viXra:1507.0070 [pdf] submitted on 2015-07-11 05:02:29

Sustainable and Ecological Finishing Technology for Denim Jeans

Authors: Elias Khalil
Comments: 5 Pages. Denim Jeans, Ecofriendly Finishing, Laser, Ozone, Water Jet

Denim Jeans finishing is an important operation for value addition of the final products in the apparel business. There are numerous operations exist for fulfilling of this treatment. This paper deals with the recent developments of the sustainable, environment friendly and emerging industrial approaches (Laser, Ozone and Water Jet) for the finishing treatments of the denim jeans. It is observed that finishing with laser and ozone is a reduced water treatment while water jet fading system though consumes water but assembling of water recycling system makes it ecological and economic. The adoption of these finishing technologies has brought about a radical transformation in the garment finishing industry, which is changing from an artisanal, labor intensive industry towards an industry based on knowledge and technology that feels more responsible for the environment and for workers.
Category: Chemistry

[67] viXra:1507.0057 [pdf] submitted on 2015-07-08 17:07:31

Comparative Study Among Different Dyeing Methods of Polyester Fabric With Disperse Dyes

Authors: Elias Khalil
Comments: 48 Pages.

The objective of our project was to compare among different dyeing methods of polyester fabric with disperse dyes. At first the polyester fabrics (knit and woven) were dyed with disperse dyes. Three methods have been used for dyeing polyester fabrics (knit & woven): 1. Aqueous dyeing with a carrier (90°- 100°C) (batch dyeing) 2. High-temperature (120°- 140°C) aqueous dyeing (batch dyeing) 3. "Thermosol" dyeing (180°- 220°C) (continuous dyeing) After dyeing the dyed sample were subjected to several tests- 1. Color fastness to perspiration. 2. Color fastness to rubbing. 3. Color fastness to washing 4. Process effectiveness 5. Cost analysis 6. Tensile Stregnth test 7. Pilling Test Finally from the overall comparison for different processes , we found that High Temperature & High Pressure method is the most suitable dyeing method used in industrial production.
Category: Chemistry

[66] viXra:1506.0064 [pdf] submitted on 2015-06-08 08:30:50

Sorry Bohr, Ground State Energy of Hydrogen Atom is Not Negative

Authors: Raji Heyrovska
Comments: 7 pages, 2 Figures

The negative energy of the hydrogen atom ensuing from Bohr's theory has been widely accepted for over a century. However, the present author considered it strange and came to the conclusion about ten years ago that it is in fact positive and is the electromagnetic energy of a condenser with unit charges of opposite sign at a distance of Bohr radius. This resulted in the finding that the latter is divided at the point of electrical neutrality into two Golden sections pertaining to the electron and proton and enabled establishing the 'additivity of atomic and or ionic radii' rule in bond lengths in the atomic structures of molecules.
Category: Chemistry

[65] viXra:1506.0036 [pdf] submitted on 2015-06-04 21:36:38

Investigation on Physico-Chemical Properties of 100% Cotton Woven Fabric Treated with Titanium Dioxide

Authors: Md Mostafizur Rahman, Elias Khalil, Md Solaiman, Ahmad Mubarak, Joy Sarkar, Faisal Abedin, A H M Asif Kamal, Rajib Al Mamun
Comments: 4 Pages.

This paper represents an approach to observe the physico-chemical effects of titanium dioxide (TiO 2) applied on 100% cotton woven fabric. Cotton fabric was treated with TiO 2 by exhaustion method and followed by necessary curing and washing processes. The treated fabrics were then analyzed by Scanning Electron Microscope (SEM) and the tensile strength, pH and absorbency of the treated and untreated fabrics were examined. It was found that titanium dioxide impairs the hand feel and absorbency of 100% cotton woven fabrics, wetting time of all treated fabrics increased gradually than untreated fabrics. The treatment increases the tensile strength of 100% cotton woven fabrics. The treatment with titanium dioxide also kept the pH of the fabric in acidic medium.
Category: Chemistry

[64] viXra:1506.0035 [pdf] submitted on 2015-06-04 21:39:46

Influence Of Enzyme And Silicone Wash On The Physico-Mechanical Properties Of Non-Denim Twill Garments

Authors: Elias Khalil, Joy Sarkar, Md. Mostafizur Rahman, Md. Solaiman
Comments: 3 Pages.

Garments washing is one of the most important finishing treatments applied on apparels which have vital use to create special outlooks and improving the fashion. Technologically washing is one of the most important fashion elements for clothing industry and production of washed garments depends on the machine quality. In order to achieve an optimum effect of washing process, on the woven fabric in different washing time, Enzyme Wash and then Silicone wash were carried out for cotton fabric. However, there are some of the comments that when the garments have longer washing time, use of the chemical on the washing procedure will affect the physical and mechanical performance. The aim of this study is to determine the effects of industrial enzyme silicone wash combined with silicone wash. For this study currently fashionable regular Non-denim (100% cotton with twill 3/1 weave construction) trouser was chosen. The selected Non-denim trouser has been processed by enzyme and then silicone wash. In order to evaluate the washing effects on Non-denim trouser, changes of fabric handle, fabric specification (ends/inch, picks/inch, surface density, warp & weft yarn linear density), fabric strength has been determined during and after washing.
Category: Chemistry

[63] viXra:1506.0032 [pdf] submitted on 2015-06-04 11:35:40

Application of Phase Change Materials in Textiles: A Review

Authors: Elias Khalil
Comments: 14 Pages.

Phase change materials or PCMs are compounds which store and release latent heat by changing chemical bonds through a phase alteration. These materials absorb energy during the heating and release energy to the surroundings through a reverse cooling process. The integration of PCM in textiles by coating, encapsulation or any other means has grown concentration to the scientist. In this paper; characteristics, classification, working principle of PCMs and its versatile application in textiles are mainly discussed.
Category: Chemistry

[62] viXra:1506.0029 [pdf] submitted on 2015-06-04 11:40:29

Effect of Hardness of Water on Fixation and Total Wash off Percentage of Reactive Dyes When Applied to Cellulosic Fiber

Authors: Elias Khalil, Joy Sarkar
Comments: 4 Pages.

Dye-house water quality is the most important parameter to be confirmed before dyeing; precisely the presence of metal content i.e. Hardness. This research will investigate & analyses the impact of separate hardness (i.e. Calcium, Magnesium & Iron) on particular "Turquoise" (C.I. Reactive Blue 21) & a "High Exhaustion" class (C.I. HE Red 120, C.I. HE Yellow 84) of Reactive dye on cotton knitted-fabric. From evaluation of dyed fabric the range of metal content is sorted out where the quality starts to fluctuate as distinctive visible & spectral change of shade & fixation rate of the dye molecules has been found. The result of the work will help for further projection about water quality degradation in upcoming years & its effect on dyeing behavior, also the sustainability of present dyeing process to cope with the ever degrading quality of water.
Category: Chemistry

[61] viXra:1506.0028 [pdf] submitted on 2015-06-04 11:41:47

Effect of Industrial Bleach Wash and Softening on the Physical, Mechanical and Color Properties of Denim Garments

Authors: Joy Sarkar, Elias Khalil
Comments: 4 Pages.

Garments washing is a novel process to impart worn-out look, to modify the appearance and to improve the comfort ability of the garments. Bleach wash is used to fade the color of denim in a higher degree as well as bleach wash has effect on the physical and mechanical properties of the denim also. This paper presents the impact of bleach wash and subsequent softening treatment on 100% cotton denim dyed with indigo dye. Garments were washed using a bleach concentration of 10 g/l for 30 minutes in 50oC temperature and then softened using standard recipe. The physical, mechanical and color properties were analyzed in before wash, after desizing, after bleaching and after softening. The properties that were analyzed include hand feel, tensile strength, seam strength, fabric weight, stiffness, dimensional stability and color fading. Bleach washed and softened garments exhibit a great difference in the physical, mechanical and color properties than the unwashed garments
Category: Chemistry

[60] viXra:1506.0027 [pdf] submitted on 2015-06-04 11:43:09

Effect of Titanium Dioxide Treatment on the Properties of 100% Cotton Knitted Fabric

Authors: Md. Mostafizur Rahman, Md. Solaiman, Elias Khalil
Comments: 4 Pages.

Titanium dioxide (TiO 2) is a white, water insoluble pigment. It is used in paints, plastics, foods, pharmaceuticals and cosmetics. Its main application on textile materials as an ultraviolet ray protecting agents. Titanium dioxide can reflect, scatter or absorb ultraviolet ray. Besides Titanium dioxide also modify the properties of fabrics. In previous research, titanium dioxide was applied mainly by padding mangle method. This paper presents an approach to observe the effect of titanium dioxide treatment 100% cotton knitted (plain jersey) fabric applied by exhaustion method followed by curing and washing. The treated fabrics were then analyzed by Scanning Electron Microscope (SEM) and the tensile strength, p H value and absorbency of the treated and untreated fabrics were checked. It is found that titanium dioxide impairs the better hand feel and absorbency (wetting time) of all treated fabrics increased gradually than untreated fabrics. The treatment increases the strength and keeps the p H of the fabric in acidic medium
Category: Chemistry

[59] viXra:1506.0024 [pdf] submitted on 2015-06-04 11:47:55

Investigation on Effluent Characteristics of Organic Cotton Fabric Dyeing With Eco-Friendly Remazol Reactive Dyes

Authors: Md. Mashiur Rahman Khan, Md. Mazedul Islam, Elias Khalil
Comments: 7 Pages.

Environmental sustainability is the major concern in the age of modern world. For textile and apparel sector, this has been a burning issue for many related concerned bodies. The pretreatment and dyeing process of greige fabrics results in large volume of effluents that has harmful effect on environment. In this study, the ecological parameters of the effluents obtained from scouring and dyeing of 100% organic cotton single jersey knitted fabrics with environmentally low impact Remazol series reactive dyes adopting exhaust dyeing method was investigated. The effluents collected for investigating the ecological parameters include chemical oxygen demand (COD), biological oxygen demand (BOD), total dissolved solids (TDS), total suspended solids (TSS), dissolved oxygen (DO) and alkalinity. The results show that the use of the low impact reactive dyes has greater ecological advantages as it reduces the COD, BOD, TDS, TSS, p H values and increases the DO values of effluents. Organic cotton itself being eco-friendly along with Remazol series sustainable dyes provides the better ecological results. Hence, the results indicated that wet processing of organic cotton knitted fabric with eco-friendly and low impact reactive dyes provide better ecological advantages.
Category: Chemistry

[58] viXra:1506.0023 [pdf] submitted on 2015-06-04 11:49:33

Investigation on Physical Properties of Organic Cotton T-Shirt by Bio-Scouring and Eco-Friendly Remazol Reactive Dyes Treatment

Authors: Md Mazedul Islam, Md. Mashiur Rahman Khan, Elias Khalil
Comments: 5 Pages.

Wet processing treatment plays an important role in the physico-mechanical properties of finished apparel products. This paper presents an investigated result of enzymatic scouring and eco-friendly remazol reactive dyes treatment on the physical properties of finished T-shirt product. 100 % organic cotton single jersey knitted grey fabric having 160 gsm was considered. To investigate the selected physical characteristics of the finished organic cotton T-shirt, the eco-friendly enzymatic scouring with Prima Green Eco scour, Prima Fast Gold RSL and remazol ultra RGBN series reactive dyed treatment were performed following standard recipe. Selected physical properties namely washing fastness, bursting strength, fabric drapability, color fastness to rubbing, perspiration and absorption have been investigated for the newly developed organic cotton T-shirt that showed better results in terms of quality. Hence, it can be concluded that by selecting eco-friendly materials like organic cotton and chemical processing treatment, it is possible to develop finished T-shirt products with improved physical properties.
Category: Chemistry

[57] viXra:1506.0022 [pdf] submitted on 2015-06-04 11:50:58

Wrinkle Finish on Denim by Resin Treatment: A Review

Authors: Elias Khalil, Md. Mazedul Islam
Comments: 6 Pages.

Nowadays, fashion in clothing is unimaginable without denim garment with a numerous effect. Various types of dry and wet process are used to make these effect. In this article, 3D/crinkle effect by creating wrinkles on the denim garments preceded by resin application is discussed. This effect gives vintage look as well as add value to the garments though having possibility of decreasing tearing strength.
Category: Chemistry

[56] viXra:1506.0021 [pdf] submitted on 2015-06-04 08:03:32

A Technical Overview on Protective Clothing Against Chemical Hazards

Authors: Elias Khalil
Comments: 10 Pages.

Protection against harmful chemical materials is compulsory in many aspects of everyday life. Proper and adequate protective clothing is desirable during household chores and in industrial, agricultural, and medical work, during military operations; and in response to incidents of terrorism. Different types of materials and garment designs are used in these clothing items, and protection levels vary considerably. Selections must be made as to which items of protective clothing to select for a given situation or environment. Variables to be considered include weight, comfort, level of protection, and the duration of protection required. In addition, the nature of the challenges to be encountered is also of significant concern. Due to the huge number of variables involved, numerous levels and types of chemical protective clothing systems has been technologically developed.
Category: Chemistry

[55] viXra:1506.0020 [pdf] submitted on 2015-06-04 08:13:21

Effect of Enzyme Washing Combined With Pumice Stone on the Physical, Mechanical and Color Properties of Denim Garments

Authors: Joy Sarkar, Elias Khalil, Md. Solaiman
Comments: 4 Pages.

Garments washing is being used as a novel process to modify the appearance, to impart worn-out look and to improve the comfort ability of the garments, especially denim garments. Enzyme washing of denim garments helps in bio-polishing and to fade the color of the denim to a desired degree depending on the processing time and conditions. Adding pumice stone with the enzyme extends the degree of fading and adds special effect in the multi ply areas like different seams and hems. This paper presents the impact of enzyme-pumice stone combined treatment on 100% cotton denim. Garments were washed using an enzyme concentration of 1.5, 2.0 and 2.5 g/l for 40 minutes in 55°C temperature with addition of 0.5 owg (On the weight of garments) pumice stone. The physical and mechanical properties of the treated denims were analyzed using standard test methods. The properties that were analyzed include hand feel, tensile strength, seam strength, fabric weight, stiffness, dimensional stability and color shade. Enzyme-stone washed garments exhibit a great difference in the physical and mechanical properties than the unwashed garments.
Category: Chemistry

[54] viXra:1506.0003 [pdf] submitted on 2015-06-01 10:12:51

Structural Insights At The Atomic Level Of Important Materials: Al and Mn as special examples in honor of D. Shechtman

Authors: Raji Heyrovska
Comments: 10 pages, 3 Figures, submitted to Flogen SIPS conference, Anatlya, October 2015

A basic insight into the atomic structures of elements of the Periodic Table are presented in terms of their covalent radii, Bohr radii, nuclear and electron radii and their relation to the Golden ratio. The detailed structures of the quasi crystal forming elements, aluminium and manganese have been chosen here as special examples. At the atomic level, their crystal parameters and bond lengths are shown in detail for the first time and related to the Bohr radii obtained from the first ionization potentials. It is hoped that this work will provide deeper insights into the understanding of the bonding and alloy formation of different materials and help in designing materials for their intended purpose.
Category: Chemistry

[53] viXra:1503.0010 [pdf] submitted on 2015-03-02 01:03:29

Liquid-Crystal Structure and Theory: the Chimerical Mesophase. Towards a New Paradigm Based on Chiral Symmetry Breaking

Authors: Sosale Chandrasekhar
Comments: 25 Pages.

It is argued that the presumed mesophase theory of liquid crystals, which has evolved over the preceding century and is currently in vogue, is not only largely conjectural but also ignores fundamental theoretical principles and key experimental observations. Essentially, it is unsupported by hard experimental evidence, and the view that a large collection of molecules can remain both ordered and fluid over a wide temperature range can be challenged. Current theory overlooks the apparently unexceptional effects of liquid crystals on polarized light, which indicate the involvement of chirality (cf. the crossed-polarizers experiment). An alternative model proposed herein is based on the idea that chiral symmetry breaking is a fundamental property of matter (deriving from the thermodynamic advantage of the entropy of mixing of a racemate). Thus, even achiral molecules prefer to adopt chiral conformations when possible, which would open a kinetic channel to a non-equilibrium state that is chiral as a whole. This can happen if the racemic mixture of the metastable chiral conformers forms a ‘pseudo-conglomerate’, with ‘like’ enantiomers aggregating together. This can ultimately lead to a suspension of chiral nanoparticles in a fluid medium that is possibly also chiral, because of persistent proximity to the nanoparticles. This model of the liquid crystalline state can also explain its amazing electro-optical properties by invoking the development of surface charges on the nanoparticles in an electrical field; this would alter their aggregation behavior, and hence their optical properties. These phenomenal characteristics of matter are apparently manifested under suitable conditions leading to the liquid crystalline state.
Category: Chemistry

[52] viXra:1502.0253 [pdf] submitted on 2015-02-28 17:02:51

Parsing the Bonding in the Aluminum Trichloride Dimer

Authors: Joel M Williams
Comments: 3 Pages.

The shorter distance between the bridging chlorine atoms compared with that between the aluminum atoms is discussed in terms of the sp3 hybrid model and the MCAS atomic model.
Category: Chemistry

[51] viXra:1411.0089 [pdf] submitted on 2014-11-10 23:29:15

Chemical Constituents of the Different Anatomical Parts of the Oil Palm (Elaeis Guineensis) for Their Sustainable Utilization

Authors: S. Saka, M.V. Munusamy, M. Shibata, Y. Tono, H. Miyafuji
Comments: 16 Pages. Seminar Proceedings - Natural Resources & Energy Environment JSPS-VCC Program on Environmental Science, Engineering and Ethics (Group IX), 24-25 November 2008, Kyoto, Japan, pp. 19-34

As the worldwide production of palm oil (Elaeis guineensis) is increasing, concomitant wastes of unutilized parts of the oil palm are also increasing. Thus, effective utilization of these wastes is expected. In this paper, therefore, the chemical composition of cellulose, hemicellulose, lignin and other minor cell wall components was studied for six different anatomical parts of the oil palm such as trunk, frond, mesocarp, endocarp (shell), kernel cake and empty fruit bunch (EFB). As a result, it was shown that cellulose is in a range between 20-40wt% with hemicellulose being 10-35wt%, whereas lignin in a range between 23-52wt%. More in detail, the shell contained the highest lignin about 52wt% but the kernel cake no lignin, while the rest in a range between 23-35wt%, being composed of guaiacyl and syringyl moieties without p-hydroxyphenyl propane residue. This is very similar to the hardwood-type lignin, rather than softwood-type lignin. On hemicellulose, mannan was rich in kernel cake, while glucuronoxylan rich in the other parts, with 1.8-8.5 xyloses per one uronic acid. Consequently, oil palm is not a good material for ethanol fermentation by yeast (Saccharomyces cerevisiae) because of high pentosan and low hexosan contents. As a minor component, inorganic constituents were also studied from the ash by scanning electron microscopy equipped with energy dispersive X-ray analysis (SEM-EDXA). As a result, K, Si, Na, Ca, S, P and Mg were found as elements in all parts of the oil palm studied. Particularly, Si and K were abundant in the trunk, shell, mesocarp and kernel cake, while the frond and kernel cake contained, respectively, K, Ca and P in a large quantity. The elements of Cl, Fe and Al were, however, detected only in some parts. These elements found are important and prerequisite for the healthy growth of the oil palm. Therefore, it may be concluded that, upon the whole utilization of the oil palm, inorganic constituents found in this study must be returned to the plantation site. These lines of information are useful for the efficient utilization of the whole parts of the oil palm which is necessary for the sustainable development of the biomass resources. Keywords: Oil palm, chemical composition, trunk, mesocarp, EFB, kernel cake, Uronic acid, neutral sugar, lignin
Category: Chemistry

[50] viXra:1410.0151 [pdf] submitted on 2014-10-24 02:54:53

Contamination of the Food Chain by Toxic Metals and Chemicals from a Gelatine Factory in Kerala, India

Authors: VT Padmanabhan, Joseph Makkolil
Comments: 8 Pages.

A Kerala based industry producing food-pharma grade gelatine from animal bones is contaminating its neighbourhood and thousands acres of organic farms in Kerala and Tamil Nadu with its 18,000 tons of solid waste, containing heavy metals like lead and nickel, sold as organic manure. The waste may also contain persistent organic pollutants like dioxin and furan as they are using waste hydrochloric acid from a PVC manufacturing plant. The industry poses an unacceptable food safety risk, which needs to be investigated.
Category: Chemistry

[49] viXra:1410.0085 [pdf] submitted on 2014-10-16 08:45:54

Combinatorial System of Chemical Elements

Authors: Vladimir Komarov
Comments: 33 Pages.

Periodic system of elements in the form in which it exists today is just a convenient form of presentation of the late XIX early XX centuries. It does not fit into the Unified System of combinatorial evolution, adaptation and selection. It is in no way affiliated with the fundamental concept of nature - symmetry. It does not allow clear and easy to determine the accuracy of the experimental data for the nuclei of atoms and ions and their electron shells in general. In this work, an attempt was made to consider a set of atomic nuclei as a combination of a proton and a neutron with repetitions. Constructed a new form of chemical elements. On the example of the first twenty elements analyzed ionization energy of atoms. On the basis of previously made representations on unitary symmetry derived equation - conservation laws. It is shown that a significant number of data for the ionization energies of atoms were measured not accurately enough. Keywords: Periodic table, Combinatorics, Homologous series, Unitary Symmetry, Ionization energy of the atoms.
Category: Chemistry

[48] viXra:1403.0946 [pdf] submitted on 2014-03-27 09:42:54

Do Triatomic Molecules Echo Atomic Periodicity?

Authors: Ray Hefferlin, Josh Barrow
Comments: 20 Pages.

The objective of this work is to test whether vibration frequencies ν1 of free, ground-state, main-group triatomic molecules manifest a periodicity similar to those of atomic spectroscopic constants. This test and an earlier test on energies of atomization underscore the role of the periodic law as a foundation of chemistry. Using data from four data bases and from computation, we have collected and have mapped ν1 data in mathematical spaces of fixed-period molecules. These spaces are 9x9x9-atom cubes with rare-gas molecules on each face. The ν1 collected from various sources might be of use in optical or near-optical searches for cold triatomics in interstellar space.
Category: Chemistry

[47] viXra:1403.0022 [pdf] submitted on 2014-03-05 03:38:21

Chemiosmosis and Microscopic Reversibility: Irreconcilable. Thermodynamic Limitations of Coupled Equilibria and the Role of Atp

Authors: Sosale Chandrasekhar
Comments: 25 Pages.

It is argued that the chemiosmotic theory, in positing the egress and ingress of protons across a membrane via different routes, violates the principle of microscopic reversibility (PMR). The theory was proposed as a mechanism for coupling the exergonic oxidation of NADH to the endergonic synthesis of ATP, believed to be a ready-to-use form of biochemical energy. The key proton-pump mechanism, however, should also operate in reverse by the PMR, hence is unlikely to be valid. Generally, the transfer of free energy via coupled equilibria is problematical, as neither of the coupled processes would go to completion. (However, it may be feasible in the case of entropy-driven reactions, as happens in the reactions of the Krebs cycle that lead to the formation of NADH.) Furthermore, reported thermodynamic data do not support the idea of ATP as a ‘high energy’ molecule, but rather indicate that ATP hydrolysis is driven by release of phosphate. In fact, many of the reactions believed to be thermodynamically driven by ATP hydrolysis are likely exergonic per se. ATP possibly provides part of the activation energy for the reaction in many cases. An alternative (non-equilibrium) mechanism for ATP synthesis is proposed based on the increase in pH that would accompany the oxidation of NADH. This would generate ADP3- and HPO42- which could form ATP4- in a thermodynamically favoured process within hydrophobic pockets.
Category: Chemistry

[46] viXra:1402.0121 [pdf] submitted on 2014-02-18 08:22:58

A Comparative Study of Oil Palm and Japanese Beech on Their Fractionation and Characterization as Treated by Supercritical Water

Authors: M. Varman, S. Saka
Comments: 24 Pages. M. Varman and S. Saka. "A Comparative Study of Oil Palm and Japanese Beech on Their Fractionation and Characterization as Treated by Supercritical Water" Waste and Biomass Valorization 2(3) (2011): 309-315.

Supercritical water treatment (380°C/100 MPa/ 8 s) was applied to extractive-free oil palm trunk and sapwood portion of Japanese beech and their fractionated products were comparatively characterized, for water-soluble portion and water-insoluble portion composed of methanol-soluble portion and methanol-insoluble residue. As a result, the water-soluble portion was determined to be composed of carbohydrate-derived products such as organic acids, sugar decomposed products and lignin- derived products, etc. for both species. The oil palm, however, shows higher yield of organic acids (12.9%) and lignin-derived products (12.2%) compared to Japanese beech, in which organic acids were 4.7% in yield and lignin-derived products 9.8%. The methanol-soluble portion was, on the other hand, mainly composed of lignin-derived products, and in oil palm, these lignin-derived products consisted of both syringyl and guaiacyl-type similar to Japanese beech. The methanol-insoluble residue, was also mainly composed of lignin to be 99.2% in its content in the oil palm, compared to Japanese beech 93.7%. Moreover, the phenolic hydroxyl content deter- mined by aminolysis method was higher in oil palm (36.5 PhOH/100C9) compared to Japanese beech (16.9 PhOH/100C9). Furthermore, an alkaline nitrobenzene oxidation analysis indicated that, the methanol-insoluble residue of the oil palm was less in oxidation products whereas in Japanese beech nitrobenzene oxidation products completely diminished. These lines of evidence suggest that methanol-insoluble residue is composed of lignin with more condensed-type of linkages with high phenolic hydroxyl groups. In addition, the water-soluble portion could be utilized for organic acid production, whereas the methanol-soluble portion and its insoluble residue for phenolic chemical production, with oil palm showing higher potential compared to Japanese beech.
Category: Chemistry

[45] viXra:1402.0112 [pdf] submitted on 2014-02-17 11:40:45

One-Step Salt-Assisted Deposition of Carbon Material onto the Polymer Substrate

Authors: Nikolay Dementev
Comments: 6 Pages.

It was found that a water-based ink in the presence of table salt forms deposits on the surface of polymer substrate. Without the salt, no distinct deposits were formed.
Category: Chemistry

[44] viXra:1401.0216 [pdf] submitted on 2014-01-29 09:21:36

Fractionation and Characterization of Oil Palm (Elaeis Guineensis) as Treated by Supercritical Water

Authors: M.Varman, H. Miyafuji, S. Saka
Comments: 21 Pages. M.Varman, H. Miyafuji, and S. Saka. "Fractionation and characterization of oil palm (Elaeis guineensis) as treated by supercritical water" Journal of Wood Science 56(6) (2010): 484-494.

    In order to investigate a potential for the efficient utilization of oil palm (Elaeis guineensis), supercritical water treatment (380ºC/100MPa/8s) has been applied to fractionate into water-soluble portion and water-insoluble portion composing of methanol-soluble portion and methanol-insoluble residue for various parts of oil palm such as trunk, frond, mesocarp fibers, shell, empty fruit bunch (EFB) and kernel cake. These fractionated products were then characterized analytically, in which the water-soluble and methanol-soluble portions were determined to be mainly composed of carbohydrate-derived products and lignin-derived products, respectively. Besides, the methanol-insoluble residue was mainly composed of lignin more than 84wt%, and the phenolic hydroxyl contents determined by aminolysis method was higher than the untreated oil palm sample. In addition, an alkaline nitrobenzene oxidation analysis indicated that, the methanol-insoluble residue was less in oxidation products. These lines of findings implicate that the water-soluble portion could be utilized for organic acid production, whereas the methanol-soluble portion and its insoluble residue for phenolic chemical production.
Category: Chemistry

[43] viXra:1401.0002 [pdf] submitted on 2014-01-01 05:28:21

The Enigma of Bragg's Law

Authors: Sosale Chandrasekhar
Comments: 10 Pages.

It is argued that the fundamental theory of X-ray diffraction is based on a flawed model of wave interference. This is because the macroscopic distances between the crystalline sample on the one hand, and the X-ray source and the detector on the other, cannot be defined to the accuracy of a fractional wave-length. Thus, the inherent ‘graininess’ of the detector surface does not support the idea of constructive or destructive interference of electromagnetic radiation. This critique then applies equally to the presumed extensions of ‘Bragg’s Law’, particularly the so-called phase problem. The phase problem is thus a theoretical construct that is, practically, an artefact of the Bragg derivation. The Bragg approach, however, has been ingeniously adapted to make contact with the structural theory of chemistry by various guises and protocols. These are, inter alia, based on ideas about crystal morphology and internal structure that preceded the Bragg approach. An alternative theory of X-ray scattering, however, needs also to be compatible with the structural theory to be practically meaningful. A model of scattering is proposed herein, that is based on absorption and emission by groups of atoms that are defined by a conventional lattice plane. The Bragg equation is thus re-interpreted as relating the energy of the emitted radiation and the angle of ‘reflection’. It is argued that the Bragg approach is essentially empirical, and that its apparent consistency with the structural theory is based on a synergistic evolution of theoretical ideas and experimental observation. In this, therefore, it is not unlike other spectroscopic techniques in common use for structure determination.
Category: Chemistry

[42] viXra:1311.0163 [pdf] submitted on 2013-11-23 19:43:28

Comment on "Towards Rational Molecular Design: Derivation of Property Guidelines for Reduced Acute Aquatic Toxicity [Voutchkova et al., Green Chem., 2011, 13, 2373]"

Authors: Sierra Rayne
Comments: 2 Pages.

In their article, Voutchkova et al. (Green Chem., 2011, 13, 2373) claim to use a dataset of 865 neutral organic compounds. Because a substantial proportion of the compounds that the authors do provide molecular identifiers for in their supporting information are not neutral organic compounds as the authors claim, one must reasonably conclude that the true set of ionizable compounds among the total dataset of 865 molecules is likely larger than presented herein. Properties such as the molecular weight, partitioning coefficients between various matrices (where at least one of the matrices is water), aqueous solubility, solvent accessible surface area, polar surface area, molecular volume, number of H-bonds, HOMO/LUMO energies, etc., are all pH dependent (i.e., speciation dependent) for ionizable compounds. Since Voutchkova et al. appear to have conducted all their molecular modeling efforts on the neutral forms of all compounds, the authors appear to have obtained molecular descriptors for speciations of the compounds that are not relevant for the toxicological properties being modeled against.
Category: Chemistry

[41] viXra:1311.0162 [pdf] submitted on 2013-11-23 19:46:38

Comment on "Towards Rational Molecular Design for Reduced Chronic Aquatic Toxicity [Voutchkova et al., Green Chem., 2012, 14, 1001]"

Authors: Sierra Rayne
Comments: 2 Pages.

In their article, Voutchkova et al. (Green Chem., 2012, 14, 1001) claim to use a dataset of 865 neutral organic compounds. Because a substantial proportion of the compounds that the authors do provide molecular identifiers for in their supporting information are not neutral organic compounds as the authors claim, one must reasonably conclude that the true set of ionizable compounds among the total dataset of 865 molecules is likely larger than presented herein. Properties such as the molecular weight, partitioning coefficients between various matrices (where at least one of the matrices is water), aqueous solubility, solvent accessible surface area, polar surface area, molecular volume, number of H-bonds, HOMO/LUMO energies, etc., are all pH dependent (i.e., speciation dependent) for ionizable compounds. Since Voutchkova et al. appear to have conducted all their molecular modeling efforts on the neutral forms of all compounds, the authors appear to have obtained molecular descriptors for speciations of the compounds that are not relevant for the toxicological properties being modeled against.
Category: Chemistry

[40] viXra:1309.0076 [pdf] submitted on 2013-09-11 06:38:38

Mpemba Effect

Authors: Ilias J.Tyrovolas
Comments: 2 Pages. possible explanation for Mpemba effect copyrighted in 2012

Water molecules are dipoles positioned and oriented joined by hydrogen bonds. When water is heated this structure collapses (increasing entropy).If after the water is recooled to a lower temperature the structure is not reconstructed immediately but needed some time. This time is not always available inside a freezer because the cooling process is fast. The entropy reduction curves function of temperature S=f(T) appear retardation (lagging) relative to entropy growth curves. So, the water after was heated and recooled at the starting temperature, has more entropy than before it was heated. This means that molecules have now the same kinetic energy, but thermal motion before heating was more oriented by the structure mentioned above. So, after recooling random collisions are more possible leading to faster temperature’s reduction. The rate of temperature decrease is proportional to temperature.
Category: Chemistry

[39] viXra:1308.0154 [pdf] submitted on 2013-08-31 12:46:35

Comment on "Representation and Prediction of Molecular Diffusivity of Nonelectrolyte Organic Compounds in Water at Infinite Dilution Using the Artificial Neural Network-Group Contribution Method [Gharagheizi et al., J. Chem. Eng. Data 2011, 56, 1741-1750]

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Gharagheizi et al. [J. Chem. Eng. Data 2011, 56, 1741-1750] claim to develop a model to predict the molecular diffusivity of "nonelectrolyte organic compounds" in water using an artificial neural network-group contribution method. Many of these compounds have ionizable functionalities with pKa values that result in either substantial or effectively complete ionization in water (making them electrolytes, in contrast to the claims of Gharagheizi et al.). Consequently, the model developed and applied by Gharagheizi et al. does not computationally model the actual speciation(s) of each compound expected to be present under the experimental conditions for which the underlying data has been obtained and erroneously classifies many organic compounds as non-electrolytes.
Category: Chemistry

[38] viXra:1308.0153 [pdf] submitted on 2013-08-31 13:00:18

Comment on "Comparison of New and Existing Threshold Methods for Evaluating Sulfur Compounds in Different Base Wines"

Authors: Sierra Rayne
Comments: 1 Page.

In their article (Cliff et al., J. Sens. Stud., 2011, 26, 184-196), the authors plot the log mean aroma threshold concentrations for three sulfur aroma compound analytes on the y-axis against the qualitative descriptors of the wine (i.e., "model," "neutral," and "fruity") on the x-axis, and proceed to fit three log-linear regression models through the sets of data. The statistical validity of this exercise seems problematic (particularly with only three datapoints, and four significant figures in the resulting quoted regression constants), and the reason behind this choice of data analysis is unclear. Some type of statistical test (e.g., ANOVA) designed to investigate relative trend differences between categorical variables would perhaps be more appropriate, especially when such nebulous categorical descriptors as "neutral" and "fruity" are being employed along the x-axis and ordered in an arbitrary manner.
Category: Chemistry

[37] viXra:1305.0139 [pdf] submitted on 2013-05-23 07:04:36

Comment on "Using COSMOtherm to Predict Physicochemical Properties of Poly- and Perfluorinated Alkyl Substances (PFASs)"

Authors: Sierra Rayne
Comments: 1 Page.

In their study, Wang et al. [Environ. Chem. 2011, 8, 389] use the COSMOtherm software program in an attempt to shed some insights into the physicochemical properties of various poly- and perfluorinated compounds. During the conformation dependent pKa investigations on n-perfluorooctanoic acid (PFOA), the authors appear to make a critical error in their analyses. Wang et al. appear to have allowed a transition from an acid form geometry to a very different anionic form geometry, which is not a correct way of calculating free energy changes during acid dissociation. This error explains why these authors obtained widely ranging conformation dependent pKa values (0.9 to 2.9) for PFOA dissociation. As has been previously shown [Rayne and Forest, J. Mol. Struc. THEOCHEM 2010, 949, 60], there are negligible conformation dependent effects on the pKa value of PFOA.
Category: Chemistry

[36] viXra:1304.0123 [pdf] submitted on 2013-04-22 22:24:14

Comment on "QSAR Modeling is not 'Push a Button and Find a Correlation': A Case Study of Toxicity of (Benzo-)triazoles on Algae"

Authors: Sierra Rayne
Comments: 2 Pages.

In their manuscript, Gramatica et al. [Mol. Inf. 2012, 31, 817-835] claim to conduct quantitative structure-activity relationship (QSAR) modeling on a suite of triazoles, benzotriazoles, and additional azo-aromatic compounds. However, a number of the compounds examined by these authors do not appear to be triazoles, benzotriazoles, or other azo-aromatic compounds. In some cases, the authors also appear to publish incorrect molecular structures which may affect the structural descriptors employed for QSAR development.
Category: Chemistry

[35] viXra:1304.0015 [pdf] submitted on 2013-04-03 21:56:39

Comment on "Sorption of Organic Chemicals to Soil Organic Matter: Influence of Soil Variability and pH Dependence"

Authors: Sierra Rayne
Comments: Pages.

In their article, Bronner and Goss [Environ. Sci. Technol., 2011, 45, 1307-1312] investigate the pH dependence of organic chemical sorption to soil organic matter. The authors report a log Koc value for benzoyl chloride in aqueous solution, despite this compound having a known hydrolysis half-life of only 16 seconds in water. This timeframe is far too short to allow the measurement of any equilibrium based partitioning coefficients. Consequently, one suspects that the log Koc value reported for benzoyl chloride is likely that of its hydrolysis product: benzoic acid. The authors also may have chosen two experimental conditions (pH 4.5 and 7.2) between which the ionization state of the carboxylic acids in the organic matter may have changed very little, and could instead have remained in effectively the same net ionization state between the two experimental pH endpoints. Thus, there does not appear to be sufficient evidence in this work to support the general claim therein that "protonation/deprotonation of carboxylic groups in humic matter has no significant influence on sorption ... even for polar organic molecules."
Category: Chemistry

[34] viXra:1304.0014 [pdf] submitted on 2013-04-03 22:15:51

Comment on "QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors"

Authors: Sierra Rayne
Comments: Pages.

In their article, Sacan et al. [J. Chem. Inf. Comput. Sci. 2004, 44, 985-992] construct a quantitative structure-property relationship model to predict the bioconcentration factors of purportedly nonionic organic compounds. A number of the compounds examined by these authors are not nonionic as claimed, but instead have associated pKa values that would render the molecules significantly, and - in some cases - effectively entirely, ionized under conditions relevant for bioconcentration in freshwater and/or marine aquatic systems.
Category: Chemistry

[33] viXra:1304.0007 [pdf] submitted on 2013-04-01 16:57:34

Comment on "Dependence of Persistence and Long-Range Transport Potential on Gas-Particle Partitioning in Multimedia Models"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Gotz et al. [Environ. Sci. Technol., 2008, 42, 3690-3696] use three different multimedia contaminant fate models to analyze the impact of implementing a two-particle-size polyparameter linear free energy relationship approach on metrics of persistence and long-range transport, and on calculated concentrations of semivolatile organic chemicals in the Arctic. One of the twelve compounds investigated is 2,4-D (2,4-dichlorophenoxyacetic acid), which is effectively entirely dissociated in aqueous systems. The authors do not appear to have considered the ionization of 2,4-D during their multimedia modeling exercises, particularly the effects of ionization on octanol-water and air-water partitioning behavior. Consequently, all modeling results presented for 2,4-D appear to be in significant error and should not be employed for risk assessment purposes.
Category: Chemistry

[32] viXra:1303.0200 [pdf] submitted on 2013-03-26 11:45:33

Comment on "Policies for Chemical Hazard and Risk Priority Setting: Can Persistence, Bioaccumulation, Toxicity, and Quantity Information be Combined?"

Authors: Sierra Rayne
Comments: 2 Pages.

In their article, Arnot and Mackay [Environ. Sci. Technol., 2008, 42, 4648-4654] use 200 chemicals from the Canadian Domestic Substances List (DSL) to illustrate a model that integrates persistence, bioaccumulation, toxicity, and quantity information for a specific substance to assess chemical exposure, hazard, and risk. The authors claim that the DSL chemicals used in their study are not expected to appreciably ionize at environmental pH. In contrast, a number of the compounds in this study have ionizable functional groups with environmentally relevant pKa values, meaning the corresponding partitioning properties are highly pH dependent, thereby rendering the modeling approach applied by these authors subject to a fatal conceptual and practical flaw. In addition, several compounds in the authors' dataset are expected to hydrolyze rapidly in aquatic systems, resulting in negligible environmental persistence.
Category: Chemistry

[31] viXra:1303.0199 [pdf] submitted on 2013-03-26 12:51:25

Chatelier's Principle (Foundations of Science Part I)

Authors: Andrew Nassif
Comments: 3 Pages. This report is part of a series I am doing on science which will later be published into a book. This is part 1.

Henry Louis Le Chatelier was one of the most influential chemists of all time. This paper will guide you to his greatest discovery in the world of physics and chemistry.
Category: Chemistry

[30] viXra:1303.0175 [pdf] submitted on 2013-03-23 21:55:23

Comment on "QSPR Model for Bioconcentration Factors of Nonpolar Organic Compounds Using Molecular Electronegativity Distance Vector Descriptors"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Qin et al. [Mol Divers (2010) 14:67-80] construct a quantitative structure-property relationship model to predict the bioconcentration factors of purportedly nonpolar organic compounds. A number of the compounds examined by these authors are not nonpolar as claimed, but instead have associated pKa values that would render the molecules significantly, and - in some cases - effectively entirely, ionized under conditions relevant for bioconcentration in freshwater and/or marine aquatic systems.
Category: Chemistry

[29] viXra:1303.0162 [pdf] submitted on 2013-03-21 22:19:09

Comment on "Serum Albumin Binding of Structurally Diverse Neutral Organic Compounds: Data and Models"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Endo and Goss [Chem. Res. Toxicol. 2011, 24, 2293-2301] claim to measure the bovine serum albumin water partition coefficients for 83 structurally diverse neutral organic chemicals and correlate the resulting values against corresponding octanol-water partition coefficients and polyparameter linear free energy relationship models based on descriptors for the neutral forms of each compound. However, several compounds in the authors' dataset would be significantly ionized under the experimental conditions being modeled against, and such ionization must be accounted for in any serum albumin binding modeling efforts.
Category: Chemistry

[28] viXra:1303.0150 [pdf] submitted on 2013-03-20 14:07:39

Comment on "Correlation of Aqueous pKa Values of Carbon Acids with Theoretical Descriptors: A DFT Study"

Authors: Sierra Rayne
Comments: 3 Pages.

In their article, Charif et al. [J. Mol. Struct. THEOCHEM 818 (2007) 1] used the B3LYP/6-311++G(d,p) density functional level of theory to estimate gas phase standard state (298.15 K, 1 atm) free energies of acid dissociation (ΔacidG°(g)) for 21 carbon acids. These authors then examined correlations between their B3LYP/6-311++G(d,p) ΔacidG°(g) values and corresponding experimental aqueous pKa measurements. Large errors are evident between experimental values and the B3LYP/6-311++G(d,p) calculated ΔacidG°(g) for propanedioic acid, diethyl ester, dimedone, isopropylidene malonate, barbituric acid, and toluene from this study. The findings call into question the generality of the correlation between ΔacidG°(g) and aqueous experimental pKa values for carbon acids proposed by Charif et al., and also highlight the need for additional studies to investigate what other carbon acid moieties may be outliers. In the present case, either the experimental aqueous pKa of toluene in the literature is incorrect, or the quantitative structure-property relationship proposed in Charif et al. is subject to large outliers that greatly diminish its broad applicability.
Category: Chemistry

[27] viXra:1303.0148 [pdf] submitted on 2013-03-20 10:08:12

Comment on “Thermodynamic Stability of Neutral and Anionic Pfos: a Gas-Phase, N-Octanol, and Water Theoretical Study”

Authors: Sierra Rayne
Comments: 2 Pages.

In their article, Montero-Campillo et al. [J. Phys. Chem. A, 114 (2010) 10148-10155] use the B3LYP density functional with the 6-311+G(d,p) basis set to calculate the relative thermodynamic stabilities of the 89 linear and branched perfluorooctane sulfonic acid (PFOS) isomers in their molecular acid and dissociated anionic forms for the gas phase and aqueous and n-octanol solvent phases. A substantial body of work over the past decade has clearly demonstrated the inability of the B3LYP functional (and the majority of other widely employed density functionals) to accurately represent the relative thermodynamic stabilities of linear and branched alkanes (including perhydro, poly- and perhalogenated, and other functionalized derivatives). It has been specifically demonstrated using a range of theoretical methods (semiempirical, Hartree-Fock [HF], various density functionals, and second order Moller-Plesset perturbation theory) that the B3LYP branching error for perhydroalkane isomerizations also applies to perfluoroalkanes, and particularly to classes of compounds such as the 89 PFOS isomers, as well as the perfluoroalkanoic acids and perfluoralkyl sulfonyl/acyl fluorides in their acid and (where applicable) anionic forms. Consequently, the relative thermodynamic stabilities of the molecular acid and anionic PFOS isomers at the B3LYP/6-311+G(d,p) level of theory put forward by Montero-Campillo et al. are in substantial error, and the authors and readers are referred elsewhere to more accurate calculations.
Category: Chemistry

[26] viXra:1303.0142 [pdf] submitted on 2013-03-19 11:08:41

Comment on "Oxidation of Antibiotics During Water Treatment with Potassium Permanganate: Reaction Pathways and Deactivation [Hu et al., Environ. Sci. Technol., 2011, 45, 3635-3642]"

Authors: Sierra Rayne
Comments: Pages.

In their work, Hu et al. [Environ. Sci. Technol., 2011, 45, 3635-3642] investigate the oxidation of three antibiotics (ciprofloxacin, lincomycin, and trimethoprim) by potassium permanganate in buffered solutions at pH 7. The authors propose detailed mechanistic pathways for the oxidation of these substrates, but apparently do not consider the acid/base behavior of the compounds under consideration, resulting in erroneous mechanistic interpretations throughout the manuscript.
Category: Chemistry

[25] viXra:1303.0141 [pdf] submitted on 2013-03-19 11:46:07

Comment on "Determination of Diffusion Coefficient of Organic Compounds in Water Using a Simple Molecular-Based Method [Gharagheizi, Ind. Eng. Chem. Res. 2012, 51, 2797-2803]"

Authors: Sierra Rayne
Comments: 1 Page.

In his article, Gharagheizi [Ind. Eng. Chem. Res. 2012, 51, 2797-2803] claims to develop a novel three-parameter equation for the calculation/prediction of the diffusion coefficient of nonelectrolyte organic compounds in water at infinite dilution. In contrast, many of the compounds investigated in this work are electrolytes in pure water at infinite dilution. Consequently, the molecular modeling efforts on the non-ionized molecular speciation of each compound were - in many cases - conducted on species that would not be dominantly present under the experimental conditions the modeling efforts are being developed against.
Category: Chemistry

[24] viXra:1303.0103 [pdf] submitted on 2013-03-14 09:47:34

Comment on "Visualising the Equilibrium Distribution and Mobility of Organic Contaminants in Soil Using the Chemical Partitioning Space [Wong and Wania, J. Environ. Monit., 2011, 13, 1569-1578]"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Wong and Wania [J. Environ. Monit., 2011, 13, 1569-1578] claim to estimate the partitioning properties (air-water partition coefficients and soil organic carbon-water partition coefficients) of twenty neutral organic chemicals using poly-parameter linear free energy relationships. Five of the 20 compounds in this study have ionizable functional groups with environmentally relevant pKa values, meaning the corresponding partitioning properties are highly pH dependent, thereby rendering the modeling approach applied by these authors subject to a fatal conceptual and practical flaw.
Category: Chemistry

[23] viXra:1303.0093 [pdf] submitted on 2013-03-12 22:54:13

Comment on "The Sorptive Capacity of Animal Protein [DeBruyn and Gobas. 2007. Environ Toxicol Chem 26:1803-1808]"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, DeBruyn and Gobas [2007. Environ Toxicol Chem 26:1803-1808] claim to "present a compilation and meta-analysis of published data to estimate the relative sorptive capacities of animal proteins and lipids for neutral organic chemicals." However, the dataset of these authors contains compounds that would be effectively entirely ionized at physiological pH values, rendering the assumption of neutrality and any subsequent analyses based thereupon incorrect.
Category: Chemistry

[22] viXra:1303.0073 [pdf] submitted on 2013-03-09 20:47:12

Comment on "Modelling Physico-Chemical Properties of (Benzo)triazoles, and Screening for Environmental Partitioning [bhhatarai and Gramatica, Water Res. 45, 2011, 1463-1471]"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Bhhatarai and Gramatica [Water Res. 45, 2011, 1463-1471] employ a quantitative structure-property relationship approach to model the physico-chemical properties of compounds they refer to as benzotriazoles, and to subsequently screen these compounds for environmental partitioning behavior. A substantial number of these compounds are not benzotriazoles and do not have similar properties as benzotriazoles. Consequently, it appears that the approach, assumptions, and results in this work must be viewed as potentially fundamentally flawed.
Category: Chemistry

[21] viXra:1303.0071 [pdf] submitted on 2013-03-09 22:03:28

Comment on "Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones [Bhhatarai et al., Mol. Inf. 2010, 29, 511-522]"

Authors: Sierra Rayne
Comments: 1 Page.

In their study, Bhhatarai et al. [Mol. Inf. 2010, 29, 511-522] develop quantitative structure-activity relationships (QSARs) for the inhibition of HIV protease by 158 so-called 4-OH cycloalkyl-pyranones. A number of compounds termed 4-OH cycloalkyl-pyranones in this work do not appear to be cycloalkyl-pyranones.
Category: Chemistry

[20] viXra:1303.0070 [pdf] submitted on 2013-03-09 14:53:05

Comment on "Acid-Catalyzed Conversion of Xylose, Xylan and Straw into Furfural by Microwave-Assisted Reaction [Yemis and Mazza, 2011, Bioresour. Technol. 102, 7371-7378]"

Authors: Sierra Rayne
Comments: 1 Page.

In their article, Yemis and Mazza [Yemis and Mazza, 2011, Bioresour. Technol. 102, 7371-7378] study the effects of different Bronsted acids, temperatures, times, substrate concentrations, and pH on the acid-catalyzed conversion of xylose, xylan and straw into furfural by microwave-assisted reaction. The authors appear to incorrectly classify phosphoric acid as a mineral acid, and claim to achieve pH values in solutions of acetic and formic acid below the apparent theoretical limits.
Category: Chemistry

[19] viXra:1303.0044 [pdf] submitted on 2013-03-07 09:55:14

Automated Identification and Classification of Stereochemistry: Chirality and Double Bond Stereoisomerism

Authors: Ana L. Teixeira, João P. Leal, Andre O Falcao
Comments: 26 Pages.

Stereoisomers have the same molecular formula and the same atom connectivity and their existence can be related to the presence of different three-dimensional arrangements. Stereoisomerism is of great importance in many different fields since the molecular properties and biological effects of the stereoisomers are often significantly different. Most drugs for example, are often composed of a single stereoisomer of a compound, and while one of them may have therapeutic effects on the body, another may be toxic. A challenging task is the automatic detection of stereoisomers using line input specifications such as SMILES or InChI since it requires information about group theory (to distinguish stereoisomers using mathematical information about its symmetry), topology and geometry of the molecule. There are several software packages that include modules to handle stereochemistry, especially the ones to name a chemical structure and/or view, edit and generate chemical structure diagrams. However, there is a lack of software capable of automatically analyzing a molecule represented as a graph and generate a classification of the type of isomerism present in a given atom or bond. Considering the importance of stereoisomerism when comparing chemical structures, this report describes a computer program for analyzing and processing steric information contained in a chemical structure represented as a molecular graph and providing as output a binary classification of the isomer type based on the recommended conventions. Due to the complexity of the underlying issue, specification of stereochemical information is currently limited to explicit stereochemistry and to the two most common types of stereochemistry caused by asymmetry around carbon atoms: chiral atom and double bond. A Webtool to automatically identify and classify stereochemistry is available at http://nams.lasige.di.fc.ul.pt/tools.php
Category: Chemistry

[18] viXra:1302.0069 [pdf] submitted on 2013-02-11 22:15:01

Density Functional Theory Investigation of RSNNSR Systems

Authors: Vadim V Nazarenko
Comments: 99 Pages.

DENSITY FUNCTIONAL THEORY (DFT) INVESTIGATION OF RSNNSR SYSTEMS The structural variations and stabilities of RSNNSR systems were studied using the hybrid density functional theory (B3LYP) at various basis set levels. Computational methodology was based on the locally dense basis set approach (LDBS) that assigns various levels of the basis sets accordingly to the previously calibrated results that could be correlated to the experimental data. The present study investigated the effect of the substituents (R) on the structure and the stabilities of RSNNSR systems. There were totally ten systems studied where R: H, CH3, CF3, tert-Butyl, C6H6, p-NO2C6H6 , p-CH3OC6H6. The calculations revealed that the stability of the S-N bond is enhanced if there is a combination of the electron-releasing effect and the electron-withdrawing one that creates a push-pull effect (captodative effect) in the system. An increase of a positive charge on one of the sulfur atoms and a negative charge on the adjacent nitrogen atom increases delocalization of one the S’s lone pairs that creates a conjugation with the neighboring N atom and the β carbons through 2pπ-3pπ interactions. The push-pull effect also influenced structural characteristics of the systems. One of the most notable ones is the variation of the NSCC dihedral angle in some of our systems from 89° to 21°
Category: Chemistry

[17] viXra:1302.0021 [pdf] submitted on 2013-02-04 11:10:19

ThermInfo: Collecting, Retrieving, and Estimating Reliable Thermochemical Data

Authors: Ana L. Teixeira, Rui C. Santos, João P. Leal, José A. Martinho Simões, Andre O. Falcao
Comments: 26 Pages.

Standard enthalpies of formation are used for assessing the efficiency and safety of chemical processes in the chemical industry. However, the number of compounds for which the enthalpies of formation are available is many orders of magnitude smaller than the number of known compounds. Thermochemical data prediction methods are therefore clearly needed. Several commercial and free chemical databases are currently available, the NIST WebBook being the most used free source. To overcome this problem a cheminformatics system was designed and built with two main objectives in mind: collecting and retrieving critically evaluated thermochemical values, and estimating new data. In its present version, by using cheminformatics techniques, ThermInfo allows the retrieval of the value of a thermochemical property, such as a gas-phase standard enthalpy of formation, by inputting, for example, the molecular structure or the name of a compound. The same inputs can also be used to estimate data (presently restricted to non-polycyclic hydrocarbons) by using the Extended Laidler Bond Additivity (ELBA) method. The information system is publicly available at http://www.therminfo.com or http://therminfo.lasige.di.fc.ul.pt. ThermInfo’s strength lies in the data quality, availability (free access), search capabilities, and, in particular, prediction ability, based on a user-friendly interface that accepts inputs in several formats.
Category: Chemistry

[16] viXra:1301.0179 [pdf] submitted on 2013-01-29 12:08:33

The Math & Science Behind & Beyond Chemistry

Authors: Andrew Nassif
Comments: 3 Pages.

Chemistry requires lots of conceptual thinking as well as analytical actions. Chemistry is a science of measurement. Like physics, it also requires much mathematical sequences in it. Chemistry is the bridge of science, because it is a sub-subject of every major field of science including physics and geology. Boyle describes chemistry as the subject of major bodies. Chang describes chemistry as the study of matter and the changes it undergoes. Chang's definition, is the most commonly used today. Chemistry was thought to be created by the greeks (atomism), however, it was created hundreds of years before as a way ancient Egyptians used herbs to create a remedy, or used the science of proper mechanics to build the pyramids using a special chemical combination as the glue that held bricks together. Cleopatra herself was an alchemist.
Category: Chemistry

[15] viXra:1301.0177 [pdf] submitted on 2013-01-28 14:28:07

Accuracy of Computational Solvation Free Energies for Neutral and Ionic Compounds: Dependence on Level of Theory and Solvent Model

Authors: Sierra Rayne, Kaya Forest
Comments: 22 Pages.

Gas to aqueous phase standard state (1 atm to 1 mol/L; 298.15 K) free energies of solvation (ΔGosolv) were calculated for a range of neutral and ionic inorganic and organic compounds using various levels and combinations of Hartree-Fock and density functional theory (DFT) and composite methods (CBS-Q//B3, G4MP2, and G4) with the IEFPCM-UFF, CPCM, and SMD solvation models in Gaussian 09 (G09). For a subset of highly polar and generally polyfunctional neutral organic compounds previously identified as problematic for prior solvation models, we find significantly reduced ΔGosolv errors using the revised solvent models in G09. The use of composite methods for these compounds also substantially reduces their apparent ΔGosolv errors. In contrast, no general level of theory effects between the B3LYP/6-31+G** and G4 methods were observed on a suite of simpler neutral, anionic, and cationic molecules commonly used to benchmark solvation models. Further investigations on mono- and polyhalogenated short chain alkanes and alkenes and other possibly difficult functional groups also revealed significant ΔGosolv error reductions by increasing the level of theory from DFT to G4. Future solvent model benchmarking efforts should include high level composite method calculations to allow better discrimination of potential error sources between the levels of theory and the solvation models.
Category: Chemistry

[14] viXra:1301.0149 [pdf] submitted on 2013-01-24 13:15:06

A Theorist's Guide to Macro-Molecular Chemistry

Authors: Andrew Nassif
Comments: 5 Pages.

Chemistry is a branch of physical science that has to do with the study of the composition of matter and the study of everything composed of matter as well as based on the basis of atomism, fluid dynamics, and particle physics, as well as the action of measurements applied as a stoichiometry and a method in using chemistry. Chemistry in basically the central science, though it may be a branch of physical science, it is very distinct from physics. The world chemistry itself comes from the word alchemy which is derived from لكيمياء which is then derived from the greek word χημεία, this means he study of material, which is then translated to being the study of everything composed of matter. Ancient Egyptians themselves used synthetic chemistry as a study of herbs as well as using this branch of chemistry to help them plant crops in the fertile crust. Democritus's theory of atomism became the foundation of chemistry and elementary physics itself. Eventually Atomism brought forth ideas of models of the atoms around us and many generations later, the Quantum Mechanical Model was born. This is how the fundamental of chemistry came to be.
Category: Chemistry

[13] viXra:1301.0069 [pdf] submitted on 2013-01-12 12:39:20

The Partitioning of Disparlure Between Hydrophobic Organic Solvents and Water

Authors: Sierra Rayne, Kaya Forest
Comments: 2 Pages.

The partitioning behavior of disparlure ((7R,8S)-7,8-epoxy-2-methyloctadecane) - a sex pheromone of the gypsy moth, Lymantria dispar - between aqueous solutions and the organic solvents chloroform and n-heptane has been re-evaluated. Prior estimates from the literature of the aqueous-organic solvent partitioning coefficients (log P) for disparlure in these two solvent systems appear to have been underestimated by about 5-6 orders of magnitude. In the current work, we provide corrected log P(chloroform/water) and log P(heptane/water) values for disparlure of 9.87 and 9.15, respectively.
Category: Chemistry

[12] viXra:1301.0039 [pdf] submitted on 2013-01-07 12:08:49

Emission of EMR Lab Analysis

Authors: Andrew Nassif
Comments: 4 Pages.

Element must be heated to produce emitted light, this is due to its chemical reaction caused by absorbed energy, which is required in order to emit light. This is why elements acquire being heated in order to emit light. Sometimes absorbed energy can cause electromagnetic radiation, also these spectrums are different waves of lights due to the different energy levels of a chemical reaction.
Category: Chemistry

[11] viXra:1212.0152 [pdf] submitted on 2012-12-26 20:21:48

There Are Only 92 Stable Elements in Nature

Authors: Chun-Xuan Jiang
Comments: 5 Pages.

using mathematical method we prove that there are only 92 stable elements in nature and obtain the correct valence electron configurations of the elements.In Mendeleev periodic table the elements(1-18,29-36 and 46)have correct valence electron configurations and the elements(19-28,37-45 and 47-92)have wrong valence electron configurations.
Category: Chemistry

[10] viXra:1212.0097 [pdf] submitted on 2012-12-16 14:44:57

Reassessing Atmospheric Deposition Rates of Polycyclic Aromatic Compounds to the Athabasca River (Alberta, Canada) Watershed from Oil Sands Related Activities

Authors: Sierra Rayne
Comments: 5 Pages.

In an earlier study (Kelly et al., PNAS, 2009, 106, 22346-22351), spatial patterns for the concentrations of particulate matter, particulate polycyclic aromatic compounds (PAC), and dissolved PAC in the snowpack around the Syncrude and Suncor upgrader facilities near the oil sands development at Fort McMurray, Alberta, Canada were determined. A reassessment of the datasets employed in this work yields significantly different deposition rates (by up to an order of magnitude) than reported, as well as reveals substantial sensitivity in deposition rate estimates depending on a range of equally valid regression types chosen. A high degree of uncertainty remains with regard to the quantities of particulate matter and PAC being deposited in the Athabasca River watershed from oil sands related activities.
Category: Chemistry

[9] viXra:1210.0102 [pdf] submitted on 2012-10-19 02:55:41

Macromolecular Aggregation, Supramolecular Stability and Polymer Strength: Has the Van Der Waals Force been Underestimated?

Authors: Sosale Chandrasekhar
Comments: 18 Pages.

Macromolecular aggregation and mechanical strength characterize polymer behavior, but apparently remain enigmatic: small molecules prefer to be solvated but macromolecules prefer to aggregate. This is a consequence of the enormous loss of solvent entropy attending macromolecular solvation. The additivity of weak (e.g., van der Waals) forces in a macromolecule cannot explain aggregation, as the accompanying entropy loss would also be additive. However, even this would be overshadowed by the loss of solvent entropy in the case of its solvation. A thermodynamic basis for the aggregation, however, needs a reassessment of the van der Waals equation of state, a reinterpretation of the coefficient ‘a’ suggesting that the van der Waals force may be stronger (~15 kcal mol--1) than believed. Its manifestation is normally thwarted by the dominance of entropic effects in the weak interactions. The phenomenal mechanical properties of polymers are explicable by the above reassessment of current ideas.
Category: Chemistry

[8] viXra:1209.0055 [pdf] submitted on 2012-09-18 12:02:35

A New Source of Petroleum, Diesel and Kerosene

Authors: Mohit Kumar
Comments: 2 Pages.

Petrol, diesel and kerosene are important hydrocarbons which are widely used in different form in our life. The manufacture of hydrocarbons, such as petroleum, form paraffin is familiar commercial process. However, this process is very costly, involves elaborate method and is time consumable. Consequently, this process does not seem to be economically viable.
Category: Chemistry

[7] viXra:1208.0026 [pdf] submitted on 2012-10-01 12:44:19

Internuclear Separations Using Least Squares and Neural Networks for 46 New S and P Electron Diatomics

Authors: Ray Hefferlin
Comments: 9 Pages. May appear in Int. J. Mol. Model, Vol 4, #1

Combined least-squares and neural-network forecasts for internuclear separations of main-group diatomic molecules, most with from 9 to 12 atomic valence electrons, are presented. We require that the standard-deviation bounds of the forecasts overlap each other; this requirement is met by 65 molecules, of which 46 seem not to have been studied previously. The composite errors average 0.1036Å on either side of the composite predictions. There is agreement with 33 of 41 independent test data (80.5%), and those not in agreement fall outside the composite error limits by an average of 1.83%.
Category: Chemistry

[6] viXra:1204.0075 [pdf] submitted on 2012-04-18 06:01:16

Reformulation of Activated Complex Theory

Authors: Sosale Chandrasekhar
Comments: 15 Pages.

The key assumption of activated complex theory (ACT), that the AC is in thermodynamic equilibrium with the reactants, needs to be reconsidered. This is because the formation of the AC is slower than its collapse to product. However, this can be remedied by assuming that the AC is formed in a rapid pre-equilibrium as a thermally activated species, which collapses to products in a slow step involving the diffusion of another AC molecule (or solvent in the case of a unimolecular reaction). This implies a violation of the principle of microscopic reversibility (PMR), as also the relation between standard free energy change and equilibrium constant (ΔGo = -RTlnK). However, it may be argued that not only do these not apply to processes performed irreversibly, but also that irreversibility requires the breakdown of the PMR. Accordingly, catalysts may alter equilibrium constants, and enzymes may regulate biochemical processes in hitherto unsuspected ways.
Category: Chemistry

[5] viXra:1011.0060 [pdf] submitted on 24 Nov 2010

New Lewis Structures Through the Application of the Hypertorus Electron Model

Authors: Omar Yépez
Comments: 12 pages

The hypertorus electron model is applied to the chemical bond. As a consequence, the bond topology can be determined. A linear correlation is found between the normalized bond area and the bond energy. The normalization number is a whole number. This number is interpreted as the Lewis's electron pair. A new electron distribution in the molecule follows. This discovery prompts to review the chemical bond, as it is understood in chemistry and physics.
Category: Chemistry

[4] viXra:1008.0016 [pdf] submitted on 7 Aug 2010

On the Limit for the Periodic Table of the Elements

Authors: Chun-Xuan Jiang
Comments: 7 Pages.

It has been proved that the 5g = 18 is unstable, the heaviest element that occurs naturally is uranium with an atomic number of 92 and the island of stability does not exist using the modified Pauli principle. This is the Book proof.
Category: Chemistry

[3] viXra:1003.0099 [pdf] submitted on 6 Mar 2010

Methods in Industrial Biotechnology for Chemical Engineers

Authors: W. B. Vasantha Kandasamy, Florentin Smarandache
Comments: 126 pages

Industrial Biotechnology is an interdisciplinary topic to which tools of modern biotechnology are applied for finding proper proportion of raw mix of chemicals, determination of set points, finding the flow rates etc., This study is significant as it results in better economy, quality product and control of pollution. The authors in this book have given only methods of industrial biotechnology mainly to help researchers, students and chemical engineers. Since biotechnology concerns practical and diverse applications including production of new drugs, clearing up pollution etc. we have in this book given methods to control pollution in chemical industries as it has become a great health threat in India. In some cases, the damage due to environmental pollution outweighs the benefits of the product.
Category: Chemistry

[2] viXra:1003.0090 [pdf] submitted on 8 Mar 2010

Observation of Anomalous Potential Electric Energy in Distilled Water Under Solar Heating

Authors: Florentin Smarandache, V. Christianto
Comments: 9 pages

In this paper, we describe a very simple experiment with distilled water which could exhibit anomalous potential electrical energy with very minimum preparation energy. While this observed excess energy here is less impressive than [1][2] and the material used is also far less exotic than common LENR-CANR experiments, from the viewpoint of minimum preparation requirement - and therefore less barrier for rapid implementation--, it seems that further experiments could be recommended in order to verify and also to explore various implications of this new proposition.
Category: Chemistry

[1] viXra:0808.0005 [pdf] submitted on 17 Aug 2008

The Arata Demonstration: A Review Summary

Authors: Talbot Chubb
Comments: 4 pages

On May 22, a special announcement/presentation was held at Osaka University by Prof. Yoshiaki Arata in the presence of colleagues, guests, and press. The announcement of new results took place in Arata Hall, a campus building named for Prof. Arata, and a demonstration took place in the Arata-Zhang laboratory room in a nearby research building. A research paper describing recent results was made available in Japanese and English versions.
Category: Chemistry

Replacements of recent Submissions

[11] viXra:1603.0358 [pdf] replaced on 2016-03-25 16:51:37

The Haber Process Made Efficient by Hydroxylated Graphene Authors: Vitaly Chaban, Oleg Prezhdo

Authors: Vitaly Chaban, Oleg Prezhdo
Comments: 14 Pages.

The Haber-Bosch process is the main industrial method for producing ammonia from diatomic nitrogen and hydrogen. Very demanding energetically, it uses an iron catalyst, and requires high temperature and pressure. Any improvement of the Haber process will have an extreme scientific and economic impact. We report a significant increase of ammonia production using hydroxylated graphene. Exploiting the polarity difference between N2/H2 and NH3, as well as the universal proton acceptor behavior of NH3, we demonstrate a strong shift of the equilibrium of the Haber-Bosch process towards ammonia. Hydroxylated graphene provides the polar environment favoring the forward reaction, and remain stable under the investigated thermodynamic conditions. Ca. 50 kJ mol-1 enthalpy gain and ca. 60-70 kJ mol-1 free energy gain are achieved at 298 1300 K and 1 1000 bar, strongly shifting the reaction equilibrium towards the product. A clear microscopic interpretation of the observed phenomenon is given using electronic structure calculations and real-time reactive simulations. The demonstrated principle can be applied with many polar groups functionalizing a substrate with a high surface area, provided that the system is chemically inert to H2, N2 and NH3. The modified Haber-Bosch process is of significant importance to the chemical industry, since it provides a substantial increase of the reaction yield while decreasing the temperature and pressure, thereby, reducing the cost.
Category: Chemistry

[10] viXra:1602.0348 [pdf] replaced on 2016-02-27 13:29:31

A Simple and Exact Interpretation of the Bond Lengths and Stacking Distances in Benzene and its Dimers in Terms of Atomic Covalent Radii

Authors: Raji Heyrovska
Comments: Pages. In Introduction, line 6: "methane [4,5]" should be "ethane [4]"

The structure of benzene and the stacking distances in its dimers have long been of interest for scientists. As the various rigorous approaches over the years to understand these have been complicated, the author presents here a new and simple interpretation through the additivity of atomic covalent radii in bond lengths. Considered here are the distances in pi-pi stacking and T-stacking dimers. The latter appears to be a hydrogen bond between a C atom of one benzene ring and the pi-system of the other.
Category: Chemistry

[9] viXra:1601.0273 [pdf] replaced on 2016-01-26 06:30:54

The Coulombic Nature of the van der Waals Bond Connecting Conducting Graphene Layers in Graphite

Authors: Raji Heyrovska
Comments: Pages. Published in: Graphene, 5, 35-38, 2016, http://dx.doi.org/10.4236/graphene.2016.52004

Carbon forms a variety of compounds with single, double, triple and the intermediate resonance bonds with atoms of its own or other kinds. This paper is concerned with graphite, a very useful material, which is a stack of electrically conducting graphene layers held together by weak van der Waals (vdW) bonds. It crystallizes in hexagonal and rhombohedral forms, in which the hexagon inter-planar bond distance is 0.34 nm. Here a new and simple approach accounts for this bond length and shows the coulombic nature of the vdW bond.
Category: Chemistry

[8] viXra:1509.0167 [pdf] replaced on 2015-09-19 05:17:01

H2 Cars

Authors: Mahmoud Mohsen Alsayes, Khaled Hazem Hamed
Comments: 7 Pages.

For centuries the Energy crisis has been a curse that made Egypt and the world suffer in various ways. Energy is the backbone of many aspects of life; yet depending on fossil fuel as the main source of energy has numerous drawbacks like the high price, transportation, unavailability and pollution to the environment. This has led us to assign the design requirement of having a cheap, available rather than green fuel for cars. As a result, our PEM hydrogen fuel cells are the solution to the problem after making essential changes in order to increase its efficiency while decreasing the price, through using nickel as a catalyst, instead of platinum. Finally the test plan has assured that it meets the design requirements mentioned before, and unquestionably proved that our PEM fuel cells are the right and suitable solution for running vehicles.
Category: Chemistry

[7] viXra:1506.0064 [pdf] replaced on 2015-06-11 01:42:04

Sorry Bohr, Ground State Energy of Hydrogen Atom is Not Negative

Authors: Raji Heyrovska
Comments: 8 pages, 3 figures, in Fig. 3 the radius of Cl ion is 1.22 A; paper submitted to Nature Chemistry

The negative energy of the hydrogen atom ensuing from Bohr's theory has been widely accepted for over a century. However, the present author considered it strange and came to the conclusion about ten years ago that it is in fact positive and is the electromagnetic energy of a condenser with unit charges of opposite sign at a distance of Bohr radius. This resulted in the finding that the latter is divided at the point of electrical neutrality into two Golden sections pertaining to the electron and proton and enabled establishing the 'additivity of atomic and or ionic radii' rule in bond lengths in the atomic structures of molecules.
Category: Chemistry

[6] viXra:1506.0003 [pdf] replaced on 2015-06-02 13:13:34

Structural Insights at the Atomic Level of Important Materials: Al and Mn as Special Examples in Honor of D. Shechtman

Authors: Raji Heyrovska
Comments: 10 Pages.

A basic insight into the atomic structures of elements of the Periodic Table are presented in terms of their covalent radii, Bohr radii, nuclear and electron radii and their relation to the Golden ratio. The detailed structures of the quasi crystal forming elements, aluminium and manganese have been chosen here as special examples. At the atomic level, their crystal parameters and bond lengths are shown in detail for the first time and related to the Bohr radii obtained from the first ionization potentials. It is hoped that this work will provide deeper insights into the understanding of the bonding and alloy formation of different materials and help in designing materials for their intended purpose.
Category: Chemistry

[5] viXra:1403.0946 [pdf] replaced on 2014-06-26 09:34:12

Do Triatomic Molecules Echo Atomic Periodicity?

Authors: Ray Hefferlin, Joshua Barrow
Comments: 20 Pages.

The objective of this work is to test whether vibration frequencies ν1 of free, ground-state, main-group triatomic molecules manifest a periodicity similar to those of atomic spectroscopic constants. This test and an earlier test on energies of atomization underscore the role of the periodic law as a foundation of chemistry. Using data from four data bases and from computation, we have collected and have mapped ν1 data in mathematical spaces of fixed-period molecules. These spaces are 8×8×8 atom cubes with rare-gas molecules on each face. The ν1 collected from various sources might be of use in searches for cold triatomics in interstellar space.
Category: Chemistry

[4] viXra:1403.0946 [pdf] replaced on 2014-04-04 09:31:12

Do Triatomic Molecules Echo Atomic Periodicity?

Authors: Ray Hefferlin, Joshua Barrow
Comments: 20 Pages. 20. Lecture at APMAS Congress in Turkey, April 25, will include much of the material in this article. The article has not been submitted to any journal and may not be

An early test for periodicity among triatomic molecular energies of atomization underscores the role of the periodic law as a foundation of chemistry. The objective of this work is to prepare for a similar test using vibration frequencies ν1 of free, ground-state, main-group triatomic molecules. Using data from four data bases and from computation, we have collected and ν1 data for molecules formed from second period atoms. The collected ν1 might be of use in optical or near-optical searches for cold triatomics in interstellar space.
Category: Chemistry

[3] viXra:1403.0943 [pdf] replaced on 2014-06-20 14:17:09

Do Triatomic Molecules Echo Atomic Periodicity?

Authors: Ray Hefferlin, Joshua Barrow
Comments: 20 Pages.

The objective of this work is to test whether vibration frequencies ν1 of free, ground-state, main-group triatomic molecules manifest a periodicity similar to those of atomic spectroscopic constants. This test and an earlier test on energies of atomization underscore the role of the periodic law as a foundation of chemistry. Using data from four data bases and from computation, we have collected and have mapped ν1 data in mathematical spaces of fixed-period molecules. These spaces are 8×8×8 atom cubes with rare-gas molecules on each face. The ν1 collected from various sources might be of use in optical or near-optical searches for cold triatomics in interstellar space.
Category: Chemistry

[2] viXra:1212.0152 [pdf] replaced on 2012-12-29 03:57:17

There Are Only 92 Stable Elements in Nature

Authors: Chun-Xuan Jiang
Comments: 8 Pages.

Using the stable number theory we prove there are only 92 stable elements in nature and obtain the correct valence electron configurations of the elementsd. In Mendeleev periodic table the elements(1-18,29-36 and 46) have correct valence electron configurations and the elements(19-28,37-45 and 46-92) have wrong valence electron configurations.The elements have no periods.Appendix is wrong Mendeleev periodic table of electron configurations of the elements
Category: Chemistry

[1] viXra:1212.0152 [pdf] replaced on 2012-12-27 18:20:29

There Are Only 92 Stable Elements in Nature

Authors: Chun-Xuan Jiang
Comments: 5 Pages.

using stable number theory[3] we prove there are only 92 stable elements n nature and obtain the correct valence electron configurations of the elements.In Mendeleev periodic table the elements(1-18,29-36 and 46)have correct valence electron configurations and the elements(19-28,37-45 and 47-92) have wrong valence electron configurations. The elements have no periods.
Category: Chemistry