Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration.
Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration.
复制标题
使用热力学积分计算分子系统中的固液界面自由能。
DOI：
10.1063/5.0028653
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Sudeep N. Punnathanam
中科院分区：
文献类型：
--
作者：
Ravi Kumar Reddy Addula;Sudeep N. Punnathanam
在这篇文章中，我们提出了两种基于热力学积分的计算分子体系固液界面自由能的方法。以地衣酚(5-甲苯-1，3-二醇)的两种晶型为固相，氯仿和硝基甲烷为液相。结合经典成核理论，计算得到的界面自由能用于预测地衣酚结晶过程中的溶剂诱导晶型选择性。
In this article, we present two methods based on thermodynamic integration for computing solid-fluid interfacial free energy for a molecular system. As a representative system, we choose two crystal polymorphs of orcinol (5-methylbenzene-1,3-diol) as the solid phase and chloroform and nitromethane as the liquid phase. The computed values of the interfacial free energy are then used in combination with the classical nucleation theory to predict solvent induced polymorph selectivity during crystallization of orcinol from solution.
影响因子：
4.6
作者：
F. Leroy;Daniel J. V. A. dos Santos;F. Müller-Plathe
通讯作者：
F. Leroy;Daniel J. V. A. dos Santos;F. Müller-Plathe