Premium
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics
Author(s) -
Schneider Elia,
Vogt Leslie,
Tuckerman Mark E.
Publication year - 2016
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520616007873
Subject(s) - crystal structure prediction , naphthalene , crystal (programming language) , energy landscape , polymorphism (computer science) , molecular dynamics , crystal structure , gibbs free energy , benzene , materials science , adiabatic process , chemical physics , chemistry , computational chemistry , crystallography , thermodynamics , organic chemistry , physics , computer science , biochemistry , genotype , gene , programming language
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.