不等效湿对单面晶体面特定溶解率的影响,根据固态结合能预测
Muhammad Najib1, Robert B Hammond2, Tariq Mahmud2
1Centre for Doctoral Training in Complex Particulate Products and Processes (CDT CP3), School of Chemical and Process Engineering, The University of Leeds, Leeds LS2 9JT, U.K.
这项研究提出了一个新的模型,通过考虑不同的晶体面如何与溶剂相互作用来预测晶体溶解率. 这种增强的方法提高了预测各种溶液中的晶体行为的准确性.
科学领域:
- 结晶科学 结晶科学
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
背景情况:
- 预测晶体溶解速率对于制药配方和材料工程至关重要.
- 现有的模型通常假定与所有晶体面的溶剂相互作用均,限制了准确性.
- 了解面部特定溶解是控制晶体特性的关键.
研究的目的:
- 开发一种扩展的结合能模型,用于预测单面晶体面特定的相对溶解速率.
- 通过考虑晶体与溶剂的相互作用,将不等价的湿效应纳入.
- 为了提供一个更准确的预测工具来预测晶体溶解行为.
主要方法:
- 基于之前的工作的扩展绑定能量模型 (Najib等人,Cryst. 增长和发展的目的. 2021年) 的时间.
- 包括溶液状态分子与晶体表面的相互作用.
- 系统的基于网格的搜索方法来调查表面相互作用.
主要成果:
- 扩展模型准确地预测了布洛芬和罗塞米德在特定溶剂中的面部特定溶解速率.
- 预测显示与已发表的实验数据有很好的一致性.
- 证明了在溶解建模中考虑不等效湿化的重要性.
结论:
- 开发的模型在预测相对面部特定溶解率方面取得了重大进展.
- 这种方法可以应用于各种各样的面状晶体和溶解介质.
- 精确预测溶解行为对于优化基于晶体的产品至关重要.
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