Department of Chemistry, New York University, New York, 10003, USA.
Phys Rev Lett. 2011 Jul 1;107(1):015701. doi: 10.1103/PhysRevLett.107.015701. Epub 2011 Jun 29.
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.
某些有机分子形成多种晶体结构的能力，称为多态性，对药物和高能材料有重要影响。在这里，我们引入了一种有效的分子动力学方法，用于快速识别和热力学排序多晶型物。新方法采用高温和绝热解耦来模拟模拟单元参数，以采样多晶型物的吉布斯自由能。重新研究了固体苯的多晶型现象，并提出了一种解决长期以来关于苯 II 结构争议的方法。
