能否预测等轴对称相变？应用 DFT 计算研究氯噻嗪在压力下的转变。
Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide.
机构信息
Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Doctoral School, Medical University of Warsaw, Banacha 1 Street, 02-093 Warsaw, Poland.
出版信息
Int J Mol Sci. 2021 Sep 18;22(18):10100. doi: 10.3390/ijms221810100.
Isosymmetric structural phase transition (IPT, type 0), in which there are no changes in the occupation of Wyckoff positions, the number of atoms in the unit cell, and the space group symmetry, is relatively uncommon. Chlorothiazide, a diuretic agent with a secondary function as an antihypertensive, has been proven to undergo pressure-induced IPT of Form I to Form II at 4.2 GPa. For that reason, it has been chosen as a model compound in this study to determine if IPT can be predicted in silico using periodic DFT calculations. The transformation of Form II into Form I, occurring under decompression, was observed in geometry optimization calculations. However, the reverse transition was not detected, although the calculated differences in the DFT energies and thermodynamic parameters indicated that Form II should be more stable at increased pressure. Finally, the IPT was successfully simulated using ab initio molecular dynamics calculations.
等轴晶型结构相变（IPT，类型 0），在这种相变中，没有占据位置、晶胞中的原子数量和空间群对称性的变化，相对较少见。氢氯噻嗪是一种具有利尿作用的降压药，已经证明它在 4.2GPa 压力下会从形式 I 到形式 II 发生压力诱导的 IPT。出于这个原因，它被选为这项研究中的模型化合物，以确定是否可以使用周期性 DFT 计算来预测 IPT。在几何优化计算中观察到了从形式 II 到形式 I 的减压相变。然而，没有检测到相反的转变，尽管计算出的 DFT 能量和热力学参数差异表明，在增加压力下，形式 II 应该更稳定。最后，通过使用从头算分子动力学计算成功地模拟了 IPT。
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