Modeling Phase Equilibria of Dipolar Fluids with the Saft-Vr+D Equation
Matt Earnest1, Honggang Zhao1 and Clare McCabe2, (1)Department of Chemical Engineering, Vanderbilt University, Nashville, TN 37235-1604, (2)Vanderbilt University, Chemical Engineering Department, Nashville, TN 37235-1604

In recent work a statistical associating fluid theory for potentials of variable range that explicitly models dipolar fluids was developed. The new theory, termed the SAFT-VR D equation (the statistical associating fluid theory for potentials of variable range plus dipole ) explicitly accounts for dipolar interactions and their effect on the structure of the fluid through the use of the generalized mean spherical approximation (GMSA) to describe a reference fluid of dipolar square-well segments. Isothermal-isobaric and Gibbs ensemble Monte Carlo simulations have been performed to test the new theoretical approach. The results show that the equation of state provides a good description of the phase behavior of the dipolar fluids studied. The SAFT-VR+D equation has also been used to study a number of experimental systems and provides good agreement with experimental data.

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Student Poster Session: Computing & Process Control

The Preliminary Program for 2006 Annual Meeting