Loading…
Modelization of the H 2 adsorption on graphene and molecular dynamics simulation
In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene- H 2 physisorption system is used to explore its performance and limitations under canonical NVT and microcanonical NVE simulation conditions...
Saved in:
Published in: | Theoretical chemistry accounts 2017-08, Vol.136 (8), p.1-9 |
---|---|
Main Authors: | , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Summary: | In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene- H 2 physisorption system is used to explore its performance and limitations under canonical NVT and microcanonical NVE simulation conditions. The model implies several simplifications that can be summarized in (a) a single ideal planar frozen graphene-like layer of C atoms, (b) rigid rotor H 2 molecules and (c) interaction potentials written as C–H2 and H 2 – H 2 site–site Improved Lennard-Jones potentials parameterized to reproduce DFT calculations. This model can be used in a variety of molecular dynamics simulation conditions, both in NVT and NVE ensembles. Such simulations lead to the formation of a single layer of adsorbed H 2 molecules in dynamically stable equilibrium with a fluid-phase region. In addition, the incipient formation of secondary layers for high-density conditions is also observed. Some properties as average pressure, temperatures and fluid-phase densities are discussed as well as possible improvements of the model. |
---|---|
ISSN: | 1432-881X 1432-2234 |
DOI: | 10.1007/s00214-017-2110-2 |