2-丙烯酰胺-2-甲基丙磺酸晶体形貌预测  

Prediction of Crystal Morphology of 2-Acrylamido-2-Methyl-1-Propane Sulfonic Acid

作　　者：孙芸芸 李赛钰[2] 于帅[3] 

机构地区：[1]山东蓝城分析测试有限公司,山东济南250000 [2]山东省科学院山东省分析测试中心,山东济南250001 [3]华南理工大学化学与化工学院,广东广州510641

出　　处：《山东化工》2018年第4期20-24,共5页Shandong Chemical Industry

摘　　要：采用X-Cell精修模拟了2-丙烯酰胺-2-甲基丙磺酸(AMPS)的晶胞结构,通过AE模型和BFDH模型预测了AMPS在真空中的形貌并得到了形态学主要面。通过修正的AE模型对AMPS在水、甲醇和乙醇溶剂中的结晶形貌进行了预测,得到了预测晶体的长宽比,对各个面的相对生长速率进行比较。通过实验对模拟结果进行验证,结果证明该模拟方法对控制AMPS结晶形貌具有指导意义。Crystal unit cell parameters of 2-acrylamido-2-methyl-1-propane sulfonic acid( AMPS) were simulated by X-Cell modify method. The morphology and habit faces of AMPS in vacuum were predicted by AE model and BFDH model. The morphology of AMPS in the solution of water,methanol and ethanol were predicted by modified AE model. The aspect ratio of each predicted crystal and the growth rate of each habit face were compared. The predicted results were tested with experiments,the results showed that this morphology prediction method of AMPS was useful and having guiding significance to control the crystal morphology.

关 键 词：晶体形貌 AMPS AE模型 分子动力学 

分 类 号：O76[理学—晶体学]