UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Sosso, GC; Chen, J; Cox, SJ; Fitzner, M; Pedevilla, P; Zen, A; Michaelides, A; (2016) Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations. Chemical Reviews , 116 (12) pp. 7078-7116. 10.1021/acs.chemrev.5b00744. Green open access

[img]
Preview
Text
Sosso et al Crystal Nucleation in Liquids - Open Questions and Future Challenges in Molecular Dynamics Simulations VOR.pdf

Download (13MB) | Preview

Abstract

The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

Type: Article
Title: Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.chemrev.5b00744
Publisher version: http://dx.doi.org/10.1021/acs.chemrev.5b00744
Language: English
Additional information: Copyright © 2016 American Chemical Society. This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: https://discovery.ucl.ac.uk/id/eprint/1496605
Downloads since deposit
126Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item