Molecular simulations of crystal growth: From understanding to tailoring

Duchstein P, Ectors P, Zahn D (2019)

Publication Type: Journal article, Review article

Publication year: 2019


Book Volume: 73

Pages Range: 507-529

DOI: 10.1016/bs.adioch.2018.11.004


Modern approaches to molecular simulations allow an increasingly accurate account of modeling crystal growth. Starting with easy-to-use modeling tools of limited predictive power, we review the recent progress in the field. The complexity of crystal growth calls for scale-bridging methods to provide high accuracy of describing atomic interactions where crucially needed, while effectively crossing time and length scales to ensure convergence from the viewpoint of statistical significance. By picking landmark case studies rather than claiming completeness, we illustrate the current forefront of modeling crystal growth. This includes shape prediction from connecting molecular scale simulations to mu msized crystallite models, the role of ripening reactions and of surfactant molecules. While there is still much room for improving computational efficiency and user-friendliness of the methods, the in-depth mechanistic understanding at reach makes molecular simulations an increasingly attractive tool for tailoring crystal growth.

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How to cite


Duchstein, P., Ectors, P., & Zahn, D. (2019). Molecular simulations of crystal growth: From understanding to tailoring. Advances in Inorganic Chemistry, 73, 507-529.


Duchstein, Patrick, Philipp Ectors, and Dirk Zahn. "Molecular simulations of crystal growth: From understanding to tailoring." Advances in Inorganic Chemistry 73 (2019): 507-529.

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