Abstract Thiamine hydrochloride (THCL) was produced in methanol accompanied with agglomeration in industry, the plate like morphology of THCL in methanol was not deserve to have a good quality. Selecting a suitable solvent should be considered because solvent could be one of the essential factors to impact morphology. Methanol and methanol/ethyl acetate solvent (0.2 vol fraction of methanol) was selected as the solvent system in reactive crystallization of THCL. The experiment results show the THCL crystal morphology in methanol/ethyl acetate solvent system was granular and more regular than that in methanol. In order to explicate the different crystal morphology in different solvents, molecular dynamics (MD) simulation was introduced to simulate crystal morphology in different solvents. The attachment energy (AE) model was employed to investigate the morphology of THCL under vacuum conditions, methanol and methanol/ethyl acetate solvent conditions, respectively. The simulation crystal morphology was in a good agreement with that of experimented. The particle of THCL in methanol/ethyl acetate solvent has less tendency to agglomeration, and then it is favorable to the downstream process, such as filtration, storage and transportation.

中文翻译：

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溶剂体系中盐酸硫胺素的晶体形态优化：实验和分子动力学模拟研究

摘要 工业上甲醇制得的盐酸硫胺素（THCL）伴随着团聚，THCL在甲醇中的片状形态不值得拥有良好的品质。应考虑选择合适的溶剂，因为溶剂可能是影响形态的重要因素之一。选择甲醇和甲醇/乙酸乙酯溶剂（0.2 体积分数的甲醇）作为 THCL 反应结晶的溶剂体系。实验结果表明，甲醇/乙酸乙酯溶剂体系中的四氢呋喃晶体形态比甲醇中的呈颗粒状且更规则。为了解释不同溶剂中不同的晶体形态，引入分子动力学（MD）模拟来模拟不同溶剂中的晶体形态。采用附着能（AE）模型分别研究了真空条件、甲醇和甲醇/乙酸乙酯溶剂条件下 THCL 的形貌。模拟晶体形貌与实验结果吻合良好。THCL在甲醇/乙酸乙酯溶剂中的颗粒团聚倾向较小，有利于下游过程，如过滤、储存和运输。