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Melting of Aromatic Compounds: Molecular Dynamics Simulations

Published online by Cambridge University Press:  10 February 2011

P. W.-C. Kung ,
J. T. Books ,
C. M. Freeman ,
S. M. Levine ,
B. Vessali ,
J. M. Newsam  and
M. L. Klein
P. W.-C. Kung
Affiliation:
Albemarle Corp., 8000 G.S.R.I. Ave., Baton Rouge, LA70820
J. T. Books
Affiliation:
Albemarle Corp., 8000 G.S.R.I. Ave., Baton Rouge, LA70820
C. M. Freeman
Affiliation:
Biosym / MSI, 9685 Scranton Road, San Diego, CA 92121
S. M. Levine
Affiliation:
Albemarle Corp., 8000 G.S.R.I. Ave., Baton Rouge, LA70820
B. Vessali
Affiliation:
Biosym / MSI, 9685 Scranton Road, San Diego, CA 92121
J. M. Newsam
Affiliation:
Biosym / MSI, 9685 Scranton Road, San Diego, CA 92121
M. L. Klein
Affiliation:
Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104
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Abstract

We have used constant pressure molecular dynamics calculations to explore the behavior at various temperatures of two molecular crystals: benzene and a brominated phenyl compound. We observed a melting transition by heating the crystals from a low temperature. In the case of benzene, we performed one heating run of about 1 ns and obtained agreement with the experimental melting point to within some 8%. We have also simulated the melting of a more complex molecular crystal that contains bromine and phenyl groups. We performed four heating runs, with different rates of heating. For total simulation times of about 100, 220, 770, and 1 I50ps, the heating runs predicted melting temperatures that differed from the experimental melting temperature by 53%, 33%, 25%, and 9% respectively.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 327
Copyright
Copyright © Materials Research Society 1996

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