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An Application of Flory-Huggins Lattice Theory Through Molecular Simulation

Published online by Cambridge University Press:  26 February 2011

Cun Feng Fan
Cun Feng Fan*
Affiliation:
Molecular Simulations Inc., 796 North Pastoria Avenue, Sunnyvale, CA 94086
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Abstract

Fundamental parameters in the Flory-Huggins theory of binary mixture, including the heat of mixing associated with pairwise interactions ( Δw12) and the coordination number, z, are calculated through molecular simulations. The pair energies (w11, w22, w12) are obtained by averaging a large number of configurations generated by a Monte Carlo approach which includes the constraints associated with excluded volume. The temperature dependence of the interaction parameter X is obtained from this study.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 75
Copyright
Copyright © Materials Research Society 1992

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References

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