Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2and CS2with new pair potentials
- 20 October 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 53 (3) , 651-672
- https://doi.org/10.1080/00268978400102581
Abstract
Results of molecular dynamics simulations are reported for CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2. The intermolecular pair potentials used in these calculations were derived with a new model which was introduced recently. The calculated data on thermodynamics, static structure, self-diffusion coefficient and reorientational correlation times are compared with experimental and other molecular dynamics results.Keywords
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