FOX-7在溶剂中晶貌的理论预测

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：liongliong512

【摘要】

：

1,1-二氨基-2,2-二硝基乙烯,俗称FOX-7,是钝感高能炸药的理想组分.本文通过分子动力学模拟研究了FOX-7 在真空及环己酮,乙酸中的晶体形貌.首先利用晶体生长的附着能(AE)模型确定FOX-7(单斜晶系12 135 67 8 9 10 114a 1 2 3 4 空间群Z =4,a =6.9396(Α),b = 6.6374(Α),c =11.3406(Α),β = 90.611°)在真空

【作者】

：

赵强莉刘宁王伯周王文亮

【机构】

：

陕西省大分子科学重点实验室,陕西师范大学化学化工学院,西安,710119 西安近现代化学研究所,西

【出处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年7期

【关键词】

：

溶剂效 FOX-晶貌分子动力学模拟修正的附着能模型

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FOX-7在溶剂中晶貌的理论预测

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