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Details van artikel 7 van 16 gevonden artikelen
| Titel: |
Computer simulation of benzene using the modified gaussian overlap and six-site potentials |
| Auteur: |
Gupta, Sumnesh Sediawan, Wahyudi B. McLaughlin, Edward |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 65 (1988) nr. 4 pagina's 961-975 |
| Jaar: |
1988-11 |
| Inhoud: |
Molecular dynamics simulations have been performed to study the modelling of saturated liquid benzene using the modified gaussian overlap and the six-site pair potentials. Zero-pressure densities and internal energies in the simulated liquids have been obtained for these model potentials and compared with the experimental data for saturated liquid benzene. Inclusion of a quadrupole moment in the potentials is shown to be important in order to utilize these for modelling thermodynamic properties of liquid benzene. It is also shown that a form of the modified gaussian overlap potential predicts the thermodynamic properties of benzene well and future implications of this are discussed. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 7 van 16 gevonden artikelen
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