FOX-7在不同溶剂中的形貌预测研究  

Study on morphology prediction of FOX-7 in different solvents

作　　者：张诗敏 叶宝云 王晶禹 石宋超 ZHANG Shimin;YE Baoyun;WANG Jingyu;SHI Songchao(School of Environmental and Safety Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]中北大学环境与安全工程学院,太原030051

出　　处：《兵器装备工程学报》2024年第5期167-172,共6页Journal of Ordnance Equipment Engineering

基　　金：开放合作创新基金项目(SYJJ44)。

摘　　要：采用分子动力学(MD)方法,预测了1,1-二氨基-2,2-二硝基乙烯(FOX-7)在真空条件下以及3种不同溶剂-非溶剂体系(DMSO-H_(2)O、DMSO-乙醇、DMAC-乙醇,溶剂与非溶剂体积比为1∶2)下的晶体形貌,确定真空条件下FOX-7的形态学重要生长面和附着能,计算溶剂与晶面之间的相互作用能、溶剂影响下的晶面附着能。结果表明:FOX-7在真空中的主要生长面有6个面,分别为(0 1 1)、(1 0-1)、(1 0 1)、(0 0 2)、(1 1 0)、(1 1-1),其中(0 1 1)晶面面积最大,占比达到49.38%,是FOX-7晶体形态的最重要晶面。在DMSO-H_(2)O体系中形貌为方形,在DMSO-乙醇中晶体较扁,趋于圆形,在DMAC-乙醇中晶体形貌更为立体,趋于球形。对预测效果较好的DMAC-乙醇体系进行试验,得到的晶体形貌规整,为类球形,与模拟结果相符,说明了预测的准确性。The molecular dynamics(MD)method and attachment energy(AE)model were used to predict the crystal morphology of 1,1-diamino-2,2-dinitroethylene(FOX-7)under vacuum conditions and three different solvent systems(DMSO-H 2O,DMSO-ethanol,DMAC-ethanol,solvent to non-solvent volume ratio of 1:2).The morphological important growth surface and attachment energy of FOX-7 under vacuum condition were determined.The interaction energy between solvent and crystal surface and the attachment energy of crystal surface under the influence of solvent were calculated.The simulation and prediction results show that:there are six main growing surfaces of FOX-7 in vacuum,which are(011),(10-1),(101),(002),(110)and(11-1).Among them,(011)crystal surface has the largest area,accounting for 49.38%,and is the most important crystal surface of FOX-7 crystal morphology.In DMSO-H 2O system,the crystal morphology is square;in DMSO-ethanol system,the crystal morphology is flat and tends to be round;in DMAC-ethanol system,the crystal morphology is more three-dimensional and tends to be spherical.The DMAC-ethanol system(V∶V=1∶2)with good prediction effect was tested.The results show that the crystal surface obtained by cooling crystallization is regular and nearly spherical,which is consistent with the simulation results,indicating that the theoretical prediction results are in good agreement with the experimental results.Using AE model to simulate the crystal morphology of FOX-7 can provide a good theoretical guidance for the crystallization experiment.

关 键 词：1 1-二氨基-2 2-二硝基乙烯(FOX-7) 形貌预测 分子动力学 附着能 结晶 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]