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基于改进附着能量模型的TNBA晶体在二元溶剂中的形貌预测

Prediction of morphology of TNBA crystals in binary solvents based on improved adhesive energy model
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摘要 TNBA作为一种新型含能材料,其具有高爆速,低敏感性的特点,为了研究TNBA在二元溶剂中的生长形貌,本研究采用附着能(AE)模型来预测TNBA在真空中的晶体形貌,同时采用改进附着能(MAE)模型和分子动力学(MD)方法,预测了TNBA晶体在四种不同二元溶剂中二甲基甲醇(IPA)/丙酮(AC)、IPA/二甲基亚砜(DMSO)、IPA/乙酸乙酯(EA)和IPA/水(H_(2)O)的晶体形貌.结果表明,TNBA晶体在真空中的形态为不规则的多面体,由六个重要的主生长晶面构成,分别为(100)、(110)、(011)、(11-1)、(10-2)和(002),其中(100)面所占比例最大,达到33.766%.在IPA/DMSO和PA/EA溶剂中重结晶得到的晶体为块状,在IPA/AC和IPA/H_(2)O为棒状.总而言之,IPA/DMSO和IPA/EA溶剂更适合TNBA晶体重结晶选择. TNBA,as a novel energetic material,possesses high detonation velocity and low sensitivity.In order to investigate the growth morphology of TNBA in a binary solvent,this study utilizes the adhesion energy(AE)model to predict the crystal morphology of TNBA in a vacuum.Additionally,the modified adhesion energy(MAE)model and molecular dynamics(MD)method are employed to predict the crystal morphologies of TNBA in four different binary solvents,namely,isopropyl alcohol(IPA)/acetone(AC),IPA/dimethyl sulfoxide(DMSO),IPA/ethyl acetate(EA),and IPA/water(H2O).The results indicate that the morphology of TNBA crystal in a vacuum exhibits irregular polyhedron shape,composed of six major growth facets:(100),(110),(011),(11-1),(10-2),and(002),with the(100)facet having the largest proportion at 33.766%.The recrystallization of TNBA crystals in IPA/DMSO and IPA/EA solvents yields block-like shapes,while in IPA/AC and IPA/H2O solvents,rod-like shapes are obtained.In conclusion,IPA/DMSO and IPA/EA solvents are more suitable for the recrystallization of TNBA crystals.
作者 都吉航 王保国 陈亚芳 李鑫懿 赵文虎 张彦亮 DU Ji-Hang;WANG Bao-Guo;CHEN Ya-Fang;LI Xin-Yi;ZHAO Wen-Hu;ZHANG Yan-Liang(School of Environmental and Safety Engineering,North University of China,Taiyuan 030051,China;Shanxi North Jindong Chemical Co.Ltd,Yangquan 045000,China)
出处 《原子与分子物理学报》 CAS 北大核心 2025年第5期137-142,共6页 Journal of Atomic and Molecular Physics
关键词 TNBA晶体 改进附着能量模型 二元溶剂 形貌预测 分子动力学模拟 TNBA crystal Improved adhesive energy model Binary solvent Morphology prediction Molecular dynamics simulation
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