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Melting of Aromatic Compounds: Molecular Dynamics Simulations

  • P. W.-C. Kung (a1), J. T. Books (a1), C. M. Freeman (a2), S. M. Levine (a1), B. Vessali (a2), J. M. Newsam (a2) and M. L. Klein (a3)...

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.

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Melting of Aromatic Compounds: Molecular Dynamics Simulations

  • P. W.-C. Kung (a1), J. T. Books (a1), C. M. Freeman (a2), S. M. Levine (a1), B. Vessali (a2), J. M. Newsam (a2) and M. L. Klein (a3)...

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