化工学报2018，Vol.69Issue(2)：570-577,8.DOI:10.11949/j.issn.0438-1157.20170774
二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响
Effect of binary solvent mixtures on stability and morphology of thiamine hydrochloride solvate
摘要
Abstract
Vitamin B1is one of the most essential nutrients in human bodies. Thiamine hydrochloride, a form of vitamin B1, has four solvates, hemihydrate (HH), methanol solvates (MM), nonstoichiometric hydrate (NSH), and anhydrous form (AH). These four solvates have different stabilities because of different space structures. In that way, a stable solvate which has better properties of production, storage and transportation is investigated by drug industry. In this paper, X-ray diffraction and thermal analysis were measured and crystal form transformation experiments in methanol-water and methanol-ethyl acetate were investigated. It can be seen that hydrate hemihydrate is more stable because of hydrogen bonds. Moreover, molecular dynamics simulation by using BFDH and AE model of MM in methanol-ethyl acetate binary solvent mixtures was calculated. The result shows that BFDH model matches real crystal habit, which could guide industrial production.关键词
盐酸硫胺/溶剂化物/稳定性/溶剂/转化/分子模拟Key words
thiamine hydrochloride/polymorphs/stability/solvent/transformation/molecular simulation分类
化学化工引用本文复制引用
杨洋,王海生,刘玉敏,韩丹丹,王静康,龚俊波..二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响[J].化工学报,2018,69(2):570-577,8.基金项目
国家高技术研究发展计划项目(2015AA021002).supported by the National High Technology Research and Devolopment Program of China(2015AA021002). （2015AA021002）
