Abstract 3,4,5-Trinitro-1H-pyrazole (TNP) is a novel all-carbon nitrated azole energetic compound with excellent potential, whose explosion and safety performance is affected by its crystal morphology. In this study, an attachment energy (AE) model was employed to study the growth habit of TNP in vacuum and predict the results of the growth habit of the TNP crystals grown from benzene, toluene, dichloromethane and water by the molecular dynamics simulation. The interactions between the solvent molecules and crystal faces were analyzed. The period bond chains (PBCs) of the crystal faces were calculated. The TNP crystals were obtained by the natural cooling experiments in benzene, toluene, dichloromethane and water, respectively. The {1 0 0} crystal form had the largest morphological importance for the TNP crystal habit in vacuum, followed by the {0 1 1} and {0 0 1} forms in turn. The crystal morphology was significantly influenced by the he interactions between the solvent molecules and crystal face. There were three different crystal shapes that are flaky, columnar, and blocky. The aspect ratios of the habit in benzene, toluene, dichloromethane and water were 19.42, 5.65, 5.31 and 3.55, respectively. The predicted TNP morphologies qualitatively agreed with those from the experiment.

中文翻译：

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使用分子动力学模拟预测 3,4,5-trinitro-1H-pyrazole 在四种溶剂介质中的习性

摘要 3,4,5-三硝基-1H-吡唑(TNP)是一种新型的全碳硝化唑类含能化合物，具有优异的潜力，其爆炸和安全性能受其晶体形貌的影响。在本研究中，利用附着能（AE）模型研究了 TNP 在真空中的生长习性，并通过分子动力学模拟预测了由苯、甲苯、二氯甲烷和水生长的 TNP 晶体的生长习性结果。分析了溶剂分子与晶面之间的相互作用。计算晶面的周期键链（PBCs）。TNP晶体分别在苯、甲苯、二氯甲烷和水中通过自然冷却实验获得。{1 0 0} 晶型对真空中的 TNP 晶体习性具有最大的形态重要性，依次为 {0 1 1} 和 {0 0 1} 形式。晶体形态受溶剂分子与晶面之间相互作用的显着影响。有片状、柱状和块状三种不同的晶体形状。习性在苯、甲苯、二氯甲烷和水中的纵横比分别为19.42、5.65、5.31和3.55。预测的 TNP 形态与实验结果一致。