Steps to a bridge: Multiscale modeling of the thermodynamics of a fluid

Document Type

Conference Proceeding

Publication Date

12-1-2004

Abstract

The use of group-contribution methods in a multiscale modeling of thermodynamics properties of fluid systems was analyzed. A Gibbs ensemble lattice-fluid was derived assuming that molecules occupy multiple lattice sites. The use of liquid volumes in the alkane/ alcohol systems are necessary to predict a liquid-like-state for the pure species. Using the Transferable Potentials for Phase Equilibrium (TraPPE) interaction parameters with the quasi-chemical fluid model gave a representation of the liquid phase properties most affected by a mixture process.

Identifier

22544452744 (Scopus)

Publication Title

Aiche Annual Meeting Conference Proceedings

First Page

967

Last Page

974

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