Explicit-hydrogen description of normal alkanes
Article Abstract:
A transferable potentials for phase equilibria (TraPPE)-explicit hydrogen (EH) model for n-alkanes is developed and its force field is compared with the that of the TraPPE-united atom (UA), OPLS-UA and OPLS-AA models. Results indicate that explicit many-body dispersive terms have slight effect on the TraPPE force fields. Moreover, the TraPPE-EH force field outperforms the TraPPE-UA model for all multicomponent equilibria that was considered in the study.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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United-atom description of n-alkanes
Article Abstract:
A study was conducted to analyze a novel set of united-atom Lennard-Jones interaction parameters for n-alkanes from fitting to critical temperatures and saturated liquid densities. Simulations were performed for system sizes ranging from 400 molecules for methane to 200 molecules for n-dodecane. Experimental results indicated that for fields were unable to reproduce experimental second virial coefficients.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide
Article Abstract:
Configurational-bias Monte Carlo simulations in the Gibbs ensemble are carried out to investigate the vapor-liquid-liquid equilibria and microscopic structures for two ternary systems. The simulations yield asymmetric compositions for the coexisting liquid phases and different degrees of microheterogeneity as measured by local mole fraction enhancements.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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