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Crystals 2017, 7(10), 288; doi:10.3390/cryst7100288

In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach

1
Chair for Process System Engineering, Technical University of Munich, 85354 Freising, Germany
2
Barry Callebaut Belgium N.V., 9280 Lebbeke-Wieze, Belgium
*
Author to whom correspondence should be addressed.
Academic Editor: Hiroki Nada
Received: 27 June 2017 / Revised: 14 September 2017 / Accepted: 18 September 2017 / Published: 25 September 2017
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Abstract

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. View Full-Text
Keywords: molecular dynamics; kinetic Monte Carlo; continuum simulations; crystal growth; crystal dissolution; multiscale simulations molecular dynamics; kinetic Monte Carlo; continuum simulations; crystal growth; crystal dissolution; multiscale simulations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Elts, E.; Greiner, M.; Briesen, H. In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach. Crystals 2017, 7, 288.

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