Monday, 31 October 2005 - 5:00 PM
138h

A New Method to Calculate the Melting Temperature of a Binary Mixture

Pankaj A. Apte, The Ohio State University Department of Chemical and Biomolecular Engineering, 125 B Koffolt Laboratories, 140 West 19th Avenue, Columbus, OH 43210 and Isamu Kusaka, Chemical and Biomolecular Engineering, The Ohio State University, Room 125A, Koffolt Labs., 140W. 19th Ave., Columbus, OH 43210.

We present a new thermodynamic integration method that directly connects the liquid and the solid phases of a binary mixture by a reversible pathway. The method allows us to calculate the chemical potential difference between the two phases at a given state point. This information is then used to locate the solid-liquid coexistence points. We show that the melting temperatures predicted by our method agree well with those predicted by Gibbs-Duhem integration for a truncated and shifted Lennard-Jones system with a cutoff radius of 2.5σ. The method is simple, robust, and provides a very accurate estimate of the coexistence points.


See more of #138 - Thermodynamic Properties and Phase Behavior: Part II (01A00)
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