Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy

Tang Qing Yu, Mark E. Tuckerman

Research output: Contribution to journalArticle

Abstract

The ability of certain organic molecules to form multiple crystal structures, known as polymorphism, has important ramifications for pharmaceuticals and high energy materials. Here, we introduce an efficient molecular dynamics method for rapidly identifying and thermodynamically ranking polymorphs. The new method employs high temperature and adiabatic decoupling to the simulation cell parameters in order to sample the Gibbs free energy of the polymorphs. Polymorphism in solid benzene is revisited, and a resolution to a long-standing controversy concerning the benzene II structure is proposed.

Original languageEnglish (US)
Article number015701
JournalPhysical Review Letters
Volume107
Issue number1
DOIs
StatePublished - Jun 29 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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