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| Titel: |
Direct calculation of bubble points for alkane mixtures by molecular simulation |
| Auteur: |
UNGERER, P. BOUTIN, A. FUCHS, A.H. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 99 (2001) nr. 17 pagina's 1423-1434 |
| Jaar: |
2001-09-10 |
| Inhoud: |
This paper extends to flexible molecules an algorithm proposed earlier for the calculation of bubble points of simple fluids by Monte Carlo simulation (Ungerer, P., Boutin, A., and Fuchs, A. H., 1999, Molec. Phys., 97, 523). This algorithm is based on a pseudo-ensemble in which global volume, temperature and liquid phase mole numbers are fixed. A configurational bias method is used to treat flexible molecules, and the underlying assumptions regarding the molecular partition function for flexible chains are discussed. Molecular interactions are determined with an anisotropic united atoms intermolecular potential, recently optimized to represent vapour-liquid phase equilibria of n-alkanes. Two applications examples are given, concerning a binary mixture (methane + n-pentane) and a ternary system (methane + propane + n-decane) for which experimental data are available. Satisfactory convergence is obtained, except in the vicinity of critical conditions. Densities and vapour phase compositions are well represented. Bubble pressures appear significantly underestimated, however. The origin of this discrepancy and remedial methods are discussed. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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