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MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, JR Cheeseman, VBG Scalmani, B Mennucci, GA Petersson, H Nakatsuji, M Caricato, X Li, HP Hratchian, AF Izmaylov, J Bloino, G Zheng, JL Sonnenberg, M Hada, M Ehara, K Toyota, R Fukuda, J Hasegawa, M Ishida, T Nakajima, Y Honda, O Kitao, H Nakai, T Vreven, JA Montgomery, JJE Peralta, F Ogliaro, M Bearpark, JJ Heyd, E Brothers, KN Kudin, VN Staroverov, T Keith, R Kobayashi, J Normand, K Raghavachari, A Rendell, JC Burant, SS Iyengar, J Tomasi, M Cossi, N Rega, JM Millam, M Klene, JE Knox, JB Cross, V Bakken, C Adamo, J Jaramilloa, R Gomperts, RE Stratmann, O Yazyev, AJ Austin, R Cammi, C Pomelli, JW Ochterski, RL Martin, K Morokuma, VG Zakrzewski, GA Voth, P Salvador, JJ Dannenberg, S Dapprich, AD Daniels, O Farkas, JB Foresman, JV Ortiz, J Cioslowski, DJ Fox (2009)
Gaussian 09, revision D.01
In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene- $$\hbox {H}_2$$ 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 $$\hbox {H}_2$$ H 2 molecules and (c) interaction potentials written as C–H2 and $$\hbox {H}_2$$ H 2 – $$\hbox {H}_2$$ 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 $$\hbox {H}_2$$ 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.
Theoretical Chemistry Accounts – Springer Journals
Published: Aug 1, 2017
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