Application of force field in Gibbs ensemble lattice statistics to model vapor/liquid equilibria

Document Type

Article

Publication Date

3-1-2007

Abstract

Calculations of vapor/liquid equilibrium conditions are done with an extended quasi-chemical model. The lattice-fluid description of the liquid phase includes nonrandomly placed vacancies and interaction parameters using the TraPPE validated force field. Good agreement between experiment and model calculations for binary mixtures of alcohol, alkanes and dimethyl ether is found using two global model parameters and one system-specific interaction scaling parameter. This iteration of the quasi-chemical model performs as well or better than calculations using a published version of Modified UNIFAC and COSMO-SAC-VT-2005 for most of the systems considered. A generalized Guggenheim athermal ways function is derived to model liquid systems with vacancies and predetermined molecular structures. © 2007 Elsevier B.V. All rights reserved.

Identifier

33846908143 (Scopus)

Publication Title

Fluid Phase Equilibria

External Full Text Location

https://doi.org/10.1016/j.fluid.2006.12.009

ISSN

03783812

First Page

175

Last Page

188

Issue

1-2

Volume

252

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