In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach
In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach
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DOI：
10.3390/cryst7100288
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发表时间：
2017-10-01
期刊：
影响因子：
2.7
通讯作者：
Briesen, Heiko
中科院分区：
文献类型：
--
作者：
Elts, Ekaterina;Greiner, Maximilian;Briesen, Heiko
溶液结晶和溶解对科学和工业都具有根本的重要性，并且是许多药物产品、特殊化学品等生产中的关键工艺。仅从理论和模拟来预测晶体生长和溶解速率的能力将对科学和工业有很大的益处，但这一现象的分子性质极大地阻碍了这一能力。为了研究晶体生长或溶解，需要一种多尺度模拟方法，其中分子水平的行为被用于参数化能够模拟到微米尺度及更远的方法，其中理论结果将与工业相关，并且容易与实验结果进行比较。在这里，我们回顾了最近取得的进展，我们的小组在制定这样的多尺度方法的基础上的分子结构的有机晶体的生长和溶解速率的预测和突出的挑战和未来的发展方向的方法。
Solution crystallization and dissolution are of fundamental importance to science and industry alike and are key processes in the production of many pharmaceutical products, special chemicals, and so forth. The ability to predict crystal growth and dissolution rates from theory and simulation alone would be of a great benefit to science and industry but is greatly hindered by the molecular nature of the phenomenon. To study crystal growth or dissolution one needs a multiscale simulation approach, in which molecular-level behavior is used to parametrize methods capable of simulating up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results. Here, we review the recent progress made by our group in the elaboration of such multiscale approach for the prediction of growth and dissolution rates for organic crystals on the basis of molecular structure only and highlight the challenges and future directions of methodic development.