Universidade de Vigo, Departamento de Física Aplicada, Campus Lagoas-Marcosende, E36310 Vigo, Spain.
J Chem Phys. 2018 Jun 28;148(24):244502. doi: 10.1063/1.5027807.
The crystalline structure of hydroquinone clathrates has been studied using molecular dynamics. A flexible non-polarizable all-atom molecular model, based on the original Optimized Potentials for Liquid Simulations force field with recalculated point electric charges, has been used to describe the hydroquinone molecule, and the crystalline solid structure of the α native phase has been analyzed. Then, the β clathrates have been studied, considering CO and CH as guest molecules, and also the empty clathrate structure. In all cases, the lattice parameters obtained through molecular simulation show excellent agreement with reported experimental values, showing that the molecular model selected is able to reproduce both the native crystalline phase and also the clathrate structures. In addition, the process of clathrate guest molecule release upon heating has been characterized, and the simulations show a good correspondence with the very recent experimental trends observed for both guest molecules analyzed.
使用分子动力学研究了对苯二酚包合物的晶体结构。采用基于原始优化液体模拟力场的灵活非极化全原子分子模型，并重新计算了点电荷，以描述对苯二酚分子，并分析了α天然相的晶体固体结构。然后，研究了β包合物，考虑了 CO 和 CH 作为客体分子，以及空包合物结构。在所有情况下，通过分子模拟得到的晶格参数与报道的实验值非常吻合，表明所选的分子模型能够再现天然晶体相和包合物结构。此外，还对加热时包合物客体分子释放的过程进行了表征，模拟结果与最近对两种分析的客体分子观察到的实验趋势非常吻合。
