Modelization of the $$\hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation
| Autor: | Inmaculada García Cuesta, Alfredo Sánchez de Merás, Bin Yeamin, José Sánchez-Marín, Margarita Albertí, Noelia Faginas-Lago |
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| Rok vydání: | 2017 |
| Předmět: |
Graphene
Chemistry Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Molecular dynamics Planar Adsorption Physisorption law Computational chemistry Molecule Rigid rotor Ideal (ring theory) Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Theoretical Chemistry Accounts. 136 |
| ISSN: | 1432-2234 1432-881X |
| Popis: | In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene- $$\hbox {H}_2$$ 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 $$\hbox {H}_2$$ molecules and (c) interaction potentials written as C–H2 and $$\hbox {H}_2$$ – $$\hbox {H}_2$$ 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 $$\hbox {H}_2$$ 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. |
| Databáze: | OpenAIRE |
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