Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

Elia Schneider, Leslie Vogt, Mark E. Tuckerman

Research output: Contribution to journalArticle

Abstract

Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction procedure and the enhanced molecular dynamics based sampling approach called the Crystal-Adiabatic Free Energy Dynamics (Crystal-AFED) method to benzene and naphthalene. Crystal-AFED allows the free energy landscape of structures to be explored efficiently at any desired temperature and pressure. For each system, we successfully predict the most stable crystal structures at atmospheric pressure and explore the relative Gibbs free energies of predicted polymorphs at high pressures. Using Crystal-AFED sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.The crystal structures of benzene and naphthalene are successfully predicted for atmospheric and high-pressure conditions. Using enhanced molecular dynamics based sampling, we find that mixed structures, which typically cannot be discovered by standard crystal structure prediction methods, are prevalent in the solid forms of these compounds at high pressure.

Original languageEnglish (US)
Pages (from-to)542-550
Number of pages9
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume72
Issue number4
DOIs
StatePublished - Aug 1 2016

Keywords

  • benzene
  • crystal structure prediction
  • enhanced sampling
  • molecular dynamics
  • naphthalene

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Metals and Alloys
  • Materials Chemistry

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