Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

Bratschi, Christoph, Huber, Hanspeter and Searles, Debra J. (2007) Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. Journal of Chemical Physics, 126 16: 164105.1-164105.8. doi:10.1063/1.2720835

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Author Bratschi, Christoph
Huber, Hanspeter
Searles, Debra J.
Title Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1089-7690
Publication date 2007-04
Sub-type Article (original research)
DOI 10.1063/1.2720835
Open Access Status File (Publisher version)
Volume 126
Issue 16
Start page 164105.1
End page 164105.8
Total pages 8
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Abstract The Gibbs ensemble molecular dynamics algorithm introduced in the preceding paper (paper I) [C. Bratschi and H. Huber, J. Chem. Phys. v126, 164104 (2007)] is applied to two recently published C O2 ab initio pair potentials, the Bock-Bich-Vogel and symmetry-adapted perturbation theory site-site potentials. The critical properties of these potentials are calculated for the first time. Critical values and points in the single and two-phase zones are compared with Monte Carlo results to demonstrate the accuracy of the molecular dynamics algorithm, and are compared with experiment to test the accuracy of the potentials. Pressure calculations in the liquid, gas, and supercritical states are carried out and are used to explain potential-related effects and systematic discrepancies. The best ab initio potential yields results in good agreement with experiment.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Australian Institute for Bioengineering and Nanotechnology Publications
 
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