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{"title":"1-甲基-2,4,5-三硝基咪唑的晶体形貌预测","authors":"冯璐璐, 曹端林, 王建龙, 陈丽珍, 陈芳, 张楠, 柳沛宏","doi":"10.11943/J.ISSN.1006-9941.2015.05.008","DOIUrl":null,"url":null,"abstract":"为了解1-甲基-2, 4, 5-三硝基咪唑(MTNI)晶体结构及晶体生长过程, 利用分子模拟软件Materials Studio (MS)中的BFDH、Growth Morphology和Equilibrium Morphology方法预测了MTNI在真空中的晶体形貌, 得到了形态学上重要的生长晶面。分析表明: (012)晶面是强极性面, (110)和(111)面为极性面, (010)面为弱极性面。在强极性溶剂中, (012)、(110)和(111)晶面生长受阻, 成为显露面, 而(010)面会逐渐变小, 甚至消失。在弱极性溶剂中, 晶面生长情况刚好相反。MTNI在乙醇、丙酮、乙醚、乙酸乙酯、二氯甲烷、二甲基甲酰胺(DMF)、甲醇7种溶剂中的预测晶体形貌, 与实验所得晶体晶形相吻合。当与乙醇、二氯甲烷、DMF作用后, MTNI的晶习为类球状, 球形度分别为1.12、1.11、1.12。","PeriodicalId":35753,"journal":{"name":"Hanneng Cailiao/Chinese Journal of Energetic Materials","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2014-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"1-甲基-2,4,5-三硝基咪唑的晶体形貌预测\",\"authors\":\"冯璐璐, 曹端林, 王建龙, 陈丽珍, 陈芳, 张楠, 柳沛宏\",\"doi\":\"10.11943/J.ISSN.1006-9941.2015.05.008\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"为了解1-甲基-2, 4, 5-三硝基咪唑(MTNI)晶体结构及晶体生长过程, 利用分子模拟软件Materials Studio (MS)中的BFDH、Growth Morphology和Equilibrium Morphology方法预测了MTNI在真空中的晶体形貌, 得到了形态学上重要的生长晶面。分析表明: (012)晶面是强极性面, (110)和(111)面为极性面, (010)面为弱极性面。在强极性溶剂中, (012)、(110)和(111)晶面生长受阻, 成为显露面, 而(010)面会逐渐变小, 甚至消失。在弱极性溶剂中, 晶面生长情况刚好相反。MTNI在乙醇、丙酮、乙醚、乙酸乙酯、二氯甲烷、二甲基甲酰胺(DMF)、甲醇7种溶剂中的预测晶体形貌, 与实验所得晶体晶形相吻合。当与乙醇、二氯甲烷、DMF作用后, MTNI的晶习为类球状, 球形度分别为1.12、1.11、1.12。\",\"PeriodicalId\":35753,\"journal\":{\"name\":\"Hanneng Cailiao/Chinese Journal of Energetic Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-08-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Hanneng Cailiao/Chinese Journal of Energetic Materials\",\"FirstCategoryId\":\"1087\",\"ListUrlMain\":\"https://doi.org/10.11943/J.ISSN.1006-9941.2015.05.008\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Hanneng Cailiao/Chinese Journal of Energetic Materials","FirstCategoryId":"1087","ListUrlMain":"https://doi.org/10.11943/J.ISSN.1006-9941.2015.05.008","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Engineering","Score":null,"Total":0}
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