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Molecular Modeling of Complex Fluids and Materials

Clare McCabe

Dept. of Chemical Engineering

Vanderbilt University

April 5th, 2006, 4:00pm, Manning Hall 201

Refreshments served at 3:30pm, Manning Hall 222

The broad goal of our work is to apply molecular simulation and molecular theory to the prediction of the thermodynamic and transport properties of chemical, biological and nanostructured systems. A brief overview of our work will be given and selected topics discussed in detail.

In particular, our work with the SAFT equation of state will be described. Although numerous equations of state (EOSs) are available in the literature, the development of accurate EOSs for fluid mixtures continues to be an active area of research. In recent years the SAFT equation, based on Weitherm’s first order perturbation theory of association, has proven to be one of the most versatile theoretical models for the prediction of phase equilibria of fluids and fluid mixtures.

However, since it is a mean-field (or analytical) EOS, the SAFT equation (like all other analytical EOSs) fails to reproduce the well-known non-analytic scaling laws seen in real fluids asymptotically close to the critical point. In order to overcome this problem, we have incorporated the crossover formulation proposed by Kiselev et al. into the SAFT-VR equation and developed the crossover SAFT-VR EOS (SAFT-VRX). Results will be presented for both associating and non-associating pure fluids and their binary mixtures.

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