摘要
烟酸的粒度大小是影响产品的堆密度和流动性的重要因素。本文采用分子动力学模拟方法,首先预测出了烟酸在真空中的晶体形貌,然后通过计算水分子、乙醇分子与烟酸晶体各晶面的吸附能及各晶面的修正附着能,预测了烟酸在水和乙醇溶剂中的晶体形貌。结果表明,烟酸晶体在真空中的形貌主要有7个重要的形态学晶面,分别为(1 0 0)、(0 1 1)、(1 1 0)、(1 1-1)、(1 0-2)、(1 2 0)和(0 2 0)。烟酸在水溶剂中为长纤维状的晶体形貌,主要晶面为(0 1 1)、(1 1-1)和(0 2 0);在乙醇溶剂中为长片状的晶体形貌,主要晶面为(0 1 1)、(1 1-1)、(1 0 0)和(020)晶面。所预测的晶体形貌都与实验所得晶体形貌相一致,同时该结果也表明了烟酸晶体在不同溶剂中得到的晶体形貌是可变的。
The particle size of niacin is an important factor affecting the bulk density and fluidity of the product.In this paper,the molecular dynamics simulation method was used to predict the crystal morphology of niacin in vacuum at first.Then the crystal morphologies of niacin in water and ethanol solvents,by calculating the adsorption energy between crystal face and water and ethanol solvents molecules and the modified attachment energy of crystal surface.The results showed that the morphology of niacin crystals in vacuum mainly had seven important morphological crystal faces,(1 0 0),(0 1 1),(1 1 0),(1 1-1),(1 0-2),(1 2 0) and (0 2 0),respectively.The crystal morphology of niacin was collected long fibrous crystals in water solvent,the main crystal faces was (0 1 1),(1 1-1) and (0 2 0);In ethanol solvent,long rod crystal morphology was obtained,and the main crystal faces were (0 1 1),(1 1-1),(1 0 0) and (0 2 0) crystal faces.The predicted results are in good agreement with the experimental crystal morphology.Simultaneously,the results also indicated that the crystal morphology of niacin crystal is variable in different solvents.
作者
王磊
苏敏
WANG Lei;SU Min(College of Chemical Engineering,Hebei University of Technology,Tianjin 300130,China)
出处
《化学研究与应用》
CAS
CSCD
北大核心
2021年第7期1201-1207,共7页
Chemical Research and Application
基金
国家自然科学基金项目(21878067)资助。
关键词
烟酸
分子动力学
晶体形貌
溶剂
附着能
niacin
molecular dynamics simulation
crystal morphology
solvents
attachment energy
