Simulation Study on the Morphology of NTO Crystal in Industrial Alcohol with Additives
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摘要:为改善工业酒精体系中NTO晶体形貌，通过分子动力学方法构建了溶剂分子-晶面双层模型，对真空中和工业酒精体系中NTO晶体形貌和晶面性质进行了模拟和分析，在此基础上研究了聚乙烯醇、丙酮、十二烷基苯磺酸钠、十六烷基三甲基溴化铵、N-酰基氨基酸、单硬脂酸甘油酯6种添加剂对工业酒精体系中NTO晶体形貌的影响。结果表明：工业酒精体系中NTO晶体形貌较差；6种添加剂均会改善NTO晶体形貌，其中单硬脂酸甘油酯的改善效果最好。研究结果可为重结晶体系添加剂的筛选提供理论指导。
Abstract:In order to improve the NTO crystal morphology in industrial alcohol system, a solvent molecule-crystal plane bilayer model was constructed by molecular dynamics method. The crystal morphology and crystal plane properties of NTO in vacuum and industrial alcohol system were simulated and analyzed. On this basis, the effects of 6 additives including polyvinyl alcohol, acetone, sodium dodecyl benzene sulfonate, cetyltrimethyl ammonium bromide, N-acylamino acids, glycerol mono- stearate on the NTO crystal morphology in industrial alcohol system were studied. The results show that the NTO crystal morphology in industrial alcohol system is poor; 6 additives can improve the NTO crystal morphology, and glycerol monostearate has the best effect. The results can provide theoretical guidance for the screening of additives in recrystallization system.
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