含能材料2018，Vol.26Issue(6)：471-476,6.DOI:10.11943/j.issn.1006-9941.2018.06.002
FOX-7在H2O/DMF溶剂中的结晶形貌预测
Prediction of Crystal Morphology of FOX-7 in H2O/DMF Solvents
摘要
Abstract
To accurately understand the effect of solvent and temperature on crystal morphology of energetic materials, molecular dynamics simulations were employed to investigate the crystal morphologies of 1 ,1-diamino-2,2-dinitroethene (FOX-7) under H2O/dimethylacetamide (DMF) condition.By calculating the interaction energies of solvent and crystal surfaces, the attachment energies in vacuum were modified and the crystal shapes in different ratio of solvents with different temperatures were obtained. The intermolecular interactions of solvent molecules and crystal surfaces were also discussed.Results show that the morphological-ly dominant faces of FOX-7 in vacuum are (011 ), (10 -1 ), (101 ), (11 -1 ), (002) and (110), the crystal morpholo-gies of FOX-7 in H2O/DMF solutions are variable in different temperatures, the crystal shape is similar to block in different ratio of solutions in 298 K, and the predicted crystal morphology was in agreement with the experimental result from the reference.关键词
1,1-二氨基-2,2-二硝基乙烯(FOX-7)/结晶形貌/分子动力学/修正附着能/溶剂Key words
1/1-diamino-2/2-dinitroethene(FOX-7)/crystal morphology/molecular dynamics simulations/modified attachment energy/so lvent分类
军事科技引用本文复制引用
刘宁,周诚,武宗凯,舒远杰,王伯周,赵强莉,王文亮..FOX-7在H2O/DMF溶剂中的结晶形貌预测[J].含能材料,2018,26(6):471-476,6.基金项目
国家自然科学基金面上项目(21373157,21473108) （21373157,21473108）
