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    脱落酸在乙醇-水二元溶剂体系中的结晶热力学与动力学

    Crystallization thermodynamics and kinetics of abscisic acid in ethanol-water binary solvent system

    • 摘要: 为拓宽植物激素脱落酸(ABA)的医药应用范围,建立高纯度ABA高效制备技术,本文针对乙醇-水混合溶剂体系,系统开展ABA溶解热力学、溶析结晶动力学及纯化工艺研究。采用静态平衡法测定278.15~318.15 K范围内不同配比乙醇-水中ABA的溶解度。ABA溶解度随体系温度升高而增大,随水摩尔分数增加而减小。开展分子动力学模拟,基于径向分布函数分析,解析乙醇-水混合溶剂中体系内分子间作用机理和ABA的溶解行为。实验考察ABA在乙醇-水体系中溶析结晶动力学特性,通过数据回归拟合,构建该体系下ABA溶析结晶的成核与生长动力学模型。基于热力学与动力学规律,探究关键工艺参数对ABA结晶过程及产品品质的影响,确定优化工艺条件。工艺优化后,ABA结晶收率达81.20%,产品纯度提升至98.70%,杂质含量降低35%,结晶产物颗粒形貌完整规整。

       

      Abstract: To broaden pharmaceutical applications of the plant hormone abscisic acid (ABA) and establish an efficient preparation technology, ABA solubility thermodynamics, antisolvent crystallization kinetics, and purification processes were systematically investigated in ethanol-water cosolvents. ABA solubility, determined at 278.15~318.15 K in ethanol-water mixtures with various solvent ratios using a static equilibrium method, increased with temperature but decreased with an increasing water mole fraction. Molecular dynamics simulations were performed, and radial distribution function analysis was used to elucidate the intermolecular interaction mechanisms and ABA dissolution behavior in the ethanol-water cosolvent system. Antisolvent crystallization kinetic characteristics were experimentally investigated, allowing the establishment of nucleation and growth kinetic models through data regression fitting. Based on thermodynamic and kinetic laws, the effects of key process parameters on the ABA crystallization process and product quality were explored to determine the optimized process conditions. Under optimized conditions, ABA crystallization product with a purity of 98.70% was prepared with a yield of 81.20%, while the impurity content dropped by 35%, and the obtained crystals exhibit well-defined particle morphology.

       

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