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Coarse Grained Free Energy Functional for Lennard-Jones Systems

Published online by Cambridge University Press:  15 February 2011

M. E. Gracheva ,
J. M. Rickman ,
J. D. Gunton  and
D. C. Coffey
M. E. Gracheva
Affiliation:
Physics Department, Lehigh University, Bethlehem, PA 18015
J. M. Rickman
Affiliation:
Department of Materials Science, Lehigh University, Bethlehem, PA 18015
J. D. Gunton
Affiliation:
Physics Department, Lehigh University, Bethlehem, PA 18015
D. C. Coffey
Affiliation:
Department of Physics, University of the South, Sewanee, TN 37383
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Abstract

Results are presented for the coarse grained distribution function and Ginzburg-Landau free energy function for coexistence of liquid and gas phases. These distribution functions were obtained by two different methods: 1) the compilation of particle density information from different coarse-grained cells using the canonical ensemble, and 2) the compilation of energy and density information from a single simulation cell by tuning the chemical potential using the grand-canonical ensemble. Both methods permit the calculation of a coarse-grained free energy functional which links the atomic and mesoscopic length scales.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 580: Symposium E – Nucleation & Growth Processes in Materials , 1999 , 363
Copyright
Copyright © Materials Research Society 2000

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