Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

Balasubramanian, Sundaram ; Kohlmeyer, Axel ; Klein, Michael L. (2009) Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections The Journal of Chemical Physics, 131 (14). pp. 144506-144509. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v131/i14/p144...

Related URL: http://dx.doi.org/10.1063/1.3245962

Abstract

Density functional theory based ab initio molecular dynamics simulations with explicit inclusion of empirical van der Waals (vdW) corrections of supercritical carbon dioxide have been performed. Significant changes in the intermolecular pair correlation functions of the fluid modeled with the added vdW interactions are observed, particularly at lower densities. The closest neighbor to a molecule is seen to be oriented in a distorted T-shaped geometry, consistent with earlier experiments and simulations.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Ab Initio Calculations; Carbon Compounds; Density Functional Theory; Molecular Dynamics Method; Van Der Waals Forces
ID Code:79849
Deposited On:30 Jan 2012 04:50
Last Modified:30 Jan 2012 04:50

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