Dept. of Chemical Engineering
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.