Atomistic Description of the Hydration Process of Graphene Oxide

Authors: Antenor Neto, Vitaly V. Chaban, Eudes E. Fileti

Hydration of graphene oxide (GO) is an important process for most of areas planning to use it in practical applications. This process is described in this work by molecular dynamics atomistic simulations for seven different models for GO at different levels of oxygenation. Two charge models for GO were considered: a simplified one, where sp2 carbons were treated as LJ uncharged sites and another with charges at all sites obtained by the CHELPG scheme. We observed that the structural properties suffer little or no effect in relation to the charge model, on the other hand the energetics is much more sensitive. Our model employing CHELPG charges shows that the simplified model tends to overestimate the GO/water interaction energy. For all of the investigated systems, hydration free energy values are in the range of -5 to -45 kJ mol-1 indicating that hydration is a favorable process for all investigated systems. The results presented here is relevant in the context of several applications, such as the use of GOs as electrodes in supercapacitors or inhibitors in processes involving biological molecules.

Comments: 18 Pages.

Download: PDF

Submission history

[v1] 2017-07-01 04:51:48

Unique-IP document downloads: 9 times is a pre-print repository rather than a journal. Articles hosted may not yet have been verified by peer-review and should be treated as preliminary. In particular, anything that appears to include financial or legal advice or proposed medical treatments should be treated with due caution. will not be responsible for any consequences of actions that result from any form of use of any documents on this website.

Add your own feedback and questions here:
You are equally welcome to be positive or negative about any paper but please be polite. If you are being critical you must mention at least one specific error, otherwise your comment will be deleted as unhelpful.

comments powered by Disqus