含能材料2018，Vol.26Issue(3)：210-217,8.DOI:10.11943/j.issn.1006-9941.2018.03.002
5,5'-联四唑-1,1'-二氧二羟铵在不同生长条件下的晶体形貌预测
Crystal Morphology Prediction of Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate Under Different Growth Conditions
摘要
Abstract
To accurately predict the crystal morphologies of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (HATO,also known as TKX-50) under different growth conditions,the PCFF force field parameters were systematically validated and modified.The attachment energies of HATO crystal surface were calculated by the molecular simulation method.The crystal morphologies of HATO in vacuum,in seven solvents (water,dimethyl sulfoxide,methanol,ethanol,ethyl acetate,tetrahydrofuran and trichloromethane),and in three additives (sodium laurylsulfonate,sodium dodecyl benzene sulfonate and dextrin) were obtained.Results show that the crystal morphology of HATO in a vacuum is long flaky,consisting of five cryatal faces,(0 2 0),(1 1-1),(0 1 1),(1 1 0) and (1 0 0),among them,cryatal face (0 2 0) is the most important,occupying the 53.97％ of total surface area.In the polar solvents,including dimethyl sulfoxide,methanol,and ethanol,the morphological importance of (0 2 0) cryatal face decreases,the crystal morphology of HATO is improved.In the three additives,the crystal morphology of HATO is still long flaky.The predicted structure of crystal morphology of HATO is in good agreement with the experiments,it can provide theoretical guidance for the crystal morphology control of HATO.关键词
5,5'-联四唑-1,1'-二氧二羟铵(HATO)/力场参数/附着能/生长条件/晶面Key words
dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (HATO)/force field parameters/attachment energy/growth condition/crystal face分类
军事科技引用本文复制引用
刘英哲,毕福强,来蔚鹏,尉涛,马义丁,葛忠学..5,5'-联四唑-1,1'-二氧二羟铵在不同生长条件下的晶体形貌预测[J].含能材料,2018,26(3):210-217,8.基金项目
国家自然科学基金资助(21403162,21503160) （21403162,21503160）
