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Journal of Chemical Physics / Volume 131 / Issue 14 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 131, 144506 (2009); http://dx.doi.org/10.1063/1.3245962 (4 pages)

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

Sundaram Balasubramanian1, Axel Kohlmeyer2, and Michael L. Klein2

1Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India
2Department of Chemistry, Center for Molecular Modeling, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104-6323, USA

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(Received 21 May 2009; accepted 21 September 2009; published online 9 October 2009)

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.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. DETAILS OF SIMULATION
    1. Calculations of the dimer potential energy surface
    2. Born–Oppenheimer MD simulations
  3. RESULTS AND DISCUSSION
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, carbon compounds, density functional theory, molecular dynamics method, van der Waals forces

PACS

  • 31.15.ap

    Polarizabilities and other atomic and molecular properties

  • 31.15.em

    Corrections for core-spin polarization, surface effects, etc.

  • 31.15.xv

    Molecular dynamics and other numerical methods

  • 34.20.Cf

    Interatomic potentials and forces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3245962

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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