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| Titel: |
Systems of oblate molecules. Monte Carlo study |
| Auteur: |
KADLEC, PETR JANECEK, JIRI BOUBLIK, TOMAS |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 98 (2000) nr. 8 pagina's 473-479 |
| Jaar: |
2000-04-20 |
| Inhoud: |
Monte Carlo (MC) simulations were performed for systems of hard oblate spherocylinders with breadth-to-height ratios φ = 0.5-3.5 and packing fractions y = 0.25-0.45 and for Kihara oblate molecule systems of φ = 1 at reduced temperatures T* = 0.75 and 1.0 and y = 0.05-0.45. The compression factors and the dependence of the average correlation functions on the shortest surface-to-surface distance were determined for the case of hard oblate spherocylinders and the compression factors, residual internal energies and average correlation functions for the case of the generalized Kihara molecule systems. In addition, values of the third virial coefficient of the hard oblate spherocylinders were evaluated in the range of φ = 1-3. Results of the MC simulations for the hard oblate spherocylinders compare well with the available data in the literature and theoretical values; thermodynamic functions of the Kihara molecule systems were determined from the second-order perturbation theory. They agree well with our MC values at lower densities and higher reduced temperatures. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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