Subject: Application of Computational Chemistry to Property Prediction

From: Paul Mathias <[email-masked]>
Date: Mon, 10 Dec 2001 12:58:14 -0500

I am interested in learning about experiences in the use of computational
chemistry for the prediction of physical properties.  By physical
properties, I mean thermodynamic properties (e.g., density, heat capacity),
transport properties (e.g., viscosity, thermal conductivity, diffusion
coefficients) and phase equilibria (e.g., vapor pressure, vapor-liquid-solid
equilibria).  I am especially interested in learning about
"chemical-engineering" uses of property prediction, i.e., where the
properties are used for process and chemical-plant design.

I will post a summary of the responses I get.

Thanks,
Paul Mathias

Paul M. Mathias
Aspen Technology, Inc.
Ten Canal Park
Cambridge, MA 02141-2201
mailto:[email-masked]
http://www.AspenTech.com