Finney, Aaron R;
Salvalaglio, Matteo;
(2023)
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges.
WIREs Computational Molecular Science
, Article e1697. 10.1002/wcms.1697.
(In press).
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Abstract
Various factors, such as environmental conditions, composition, and external fields, can influence its outcomes and rates. Indeed, controlling this rate-determining step toward phase separation is critical, as it can significantly impact the resulting material's structure and properties. Atomistic simulations can be exploited to gain insight into nucleation mechanisms—an aspect difficult to ascertain in experiments—and estimate nucleation rates. However, the microscopic nature of simulations can influence the phase behavior of nucleating solutions when compared to macroscale counterparts. An additional challenge arises from the inadequate timescales accessible to standard molecular simulations to simulate nucleation directly; this is due to the inherent rareness of nucleation events, which may be apparent in silico at even high supersaturations. In recent decades, molecular simulation methods have emerged to circumvent length- and timescale limitations. However, it is not always clear which simulation method is most suitable to study crystal nucleation from solution. This review surveys recent advances in this field, shedding light on typical nucleation mechanisms and the appropriateness of various simulation techniques for their study. Our goal is to provide a deeper understanding of the complexities associated with modeling crystal nucleation from solution and identify areas for further research. This review targets researchers across various scientific domains, including materials science, chemistry, physics and engineering, and aims to foster collaborative efforts to develop new strategies to understand and control nucleation.
| Type: | Article |
|---|---|
| Title: | Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/wcms.1697 |
| Publisher version: | https://doi.org/10.1002/wcms.1697 |
| Language: | English |
| Additional information: | Copyright © 2023 The Authors. WIREs Computational Molecular Science published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | crystallization, enhanced sampling, molecular dynamics, molecular simulations, nucleation, rare events |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10180772 |
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