TU Dortmund, Department of Biochemical and Chemical Engineering, Laboratory of Solids Process Engineering, Emil-Figge-Str. 68, 44227 Dortmund, Germany.
Ivy Tech Community College, 3101 S Creasy Ln, Lafayette, Indiana 47905, United States.
Mol Pharm. 2022 Nov 7;19(11):3749-3756. doi: 10.1021/acs.molpharmaceut.2c00214. Epub 2022 Sep 6.
Material dissolution is a critical attribute of many products in a wide variety of industries. The idealized view of dissolution through established prediction tools should be reconsidered because the number of new substances with low aqueous solubility is increasing. Due to this, a fundamental understanding of the dissolution process is desired. The aim of this study was to develop a tool to predict crystal dissolution performance based on experimentally measurable physical parameters. A numerical simulation, called the phase-field method, was used to simultaneously solve the time evolution of the phase and concentration fields of dissolving particles. This approach applies to diffusion-limited as well as surface reaction-limited systems. The numerical results were compared to analytical solutions, and the influence of particle shape and interparticle proximity on the dissolution process was numerically investigated. Dissolution behaviors of two different substances were modeled. A diffusion-limited model compound, xylitol, with a high aqueous solubility and a surface reaction-limited model compound, griseofulvin, with a low aqueous solubility were chosen. The results of the simulations demonstrated that phase-field modeling is a powerful approach for predicting the dissolution behaviors of pure crystalline substances.
材料溶解是许多行业中许多产品的关键属性。由于具有低水溶解度的新物质数量不断增加，应该重新考虑通过既定预测工具实现溶解的理想化观点。因此，人们希望对溶解过程有一个基本的了解。本研究的目的是开发一种基于可实验测量的物理参数预测晶体溶解性能的工具。一种称为相场法的数值模拟被用于同时求解溶解颗粒的相和浓度场的时间演化。该方法适用于扩散限制和表面反应限制系统。将数值结果与解析解进行了比较，并数值研究了颗粒形状和颗粒间接近度对溶解过程的影响。对两种不同物质的溶解行为进行了建模。选择了具有高水溶性的扩散限制模型化合物木糖醇和具有低水溶性的表面反应限制模型化合物灰黄霉素。模拟结果表明，相场建模是预测纯晶态物质溶解行为的强大方法。
