Modelization of the H_2 adsorption on graphene and molecular dynamics simulation
Theoretical Chemistry Accounts(2017)
摘要
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–H 2 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.
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关键词
Molecular dynamics,Adsorbed hydrogen,Improved Lennard-Jones potentials,Hydrogen physisorption on graphene
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