氯硝柳胺甲基丙烯酸酯的分子动力学研究摘要通过对materialsstudio软件进行有效的利用可以模拟分子动力学，实施COMPASS力场设定，运用Forcite板块，基于氯硝柳胺甲基丙烯酸甲酯与水、甲醇、乙醇这三种溶剂进行分子动力学模拟，比较它们的的溶解度参数，所得到的结果和模拟数据与在实验室条件下的实验结果相一致。通过分子动力学模拟实验、得出结果，氯硝柳胺甲基丙烯酸酯类与甲醇、乙醇的溶解度参数相近，大约在22至30之间，而水的溶解度参数大致在46，与其他三类相差很大。因此，氯硝柳胺甲基丙烯酸酯与甲醇，乙醇易于相容。【关键词】分子动力学模拟；氯硝柳胺甲基丙烯酸甲酯；溶解度参数MoleculardynamicsstudyonniclosamidemethacrylateAbstractMaterialsstudioisasoftwareformoleculardynamicssimulation.Throughtheforceplate,theforcefieldissettopass.Thesolubilityparametersofmethylchloronitramidemethacrylate,water,methanolandethanolwerecompared.Inthelaboratory,Thesimulationdatawereconsistentwithexperimentalresults.Throughmoleculardynamicssimulationexperiments,theresultsshowthatthesolubilityparametersofniclosamidemethacrylatearesimilartothoseofmethanolandethanol,about22to30,whilethesolubilityparametersofwaterareabout46,whichisquitedifferentfromtheotherthreetypes.Therefore,niclosamidemethacrylateiseasilycompatiblewithmethanolandethanol.[Keywords]Moleculardynamicssimulation;Niclosamide;methylmethacrylate;Solubilityparameter.目录前言.............................................................................................................................................21模拟步骤..................................................................................................................................31.1氯硝柳胺甲基丙烯酸酯的选择.......................................................................................31.2模拟步骤...........................................................................................................................41.2.1构建氯硝柳胺甲基丙烯酸甲酯、水、甲醇、乙醇的3D模型.............................41.2.2利用Forcite进行几何结构优化................................................................................41.2.3利用AmorphousCell模块中的Construction进行立方盒子建模..........................41.2.4利用Forcite进行体系几何结构优化........................................................................41.2.5利用Forcite—Dynamics计算体系密度...................................................................51.2.6重新设定TargetDensity，重复进行体系几何结构优化和计算体系密度.............51.2.7用Forcitecalculate中的内聚能密度计算得到溶解度参数.....................................51.2.8观察氯硝柳胺甲基丙烯酸甲酯与水、甲醇、乙醇溶解度参数的差异.................51.3模拟方法...........................................................................................................................52结果与讨论..............................................................................................................................62.1构建与优化.......................................................................................................................62.1.1构建氯硝柳胺甲基丙烯酸甲酯与水、甲醇、乙醇的3D模型.............................62.1.2利用Forcite进行几何结构优化................................................................................72.2氯硝柳胺甲基丙烯酸甲酯与水、甲醇、乙醇体系的构建.........................................102.3溶解度参数计算.....................................
