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Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations

Salvalaglio, M; Tiwary, P; Maggioni, GM; Mazzotti, M; Parrinello, M; (2016) Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations. The Journal of Chemical Physics , 145 (21) , Article 211925. 10.1063/1.4966265. Green open access

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Abstract

Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic supersaturation conditions condensation occurs on time scales that far exceed what can be reached with conventional molecular dynamics methods. Another known problem in this context is the distortion of the free energy profile associated to nucleation due to the small, finite size of typical simulation boxes. In this work the problem of time scale is addressed with a recently developed enhanced sampling method while contextually correcting for finite size effects. We demonstrate our approach by studying the condensation of argon, and showing that characteristic nucleation times of the order of magnitude of hours can be reliably calculated. Nucleation rates spanning a range of 10 orders of magnitude are computed at moderate supersaturation levels, thus bridging the gap between what standard molecular dynamics simulations can do and real physical systems.

Type: Article
Title: Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4966265
Publisher version: http://dx.doi.org/10.1063/1.4966265
Language: English
Additional information: The following article appeared in the Journal of Chemical Physics [Salvalaglio, M; Tiwary, P; Maggioni, GM; Mazzotti, M; Parrinello, M; (2016) Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations. Journal of Chemical Physics, 145 (21), 10.1063/1.4966265] and may be found at DOI: 10.1063/1.4966265. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.
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.ucl.ac.uk/id/eprint/1484725
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