eprintid: 1484725 rev_number: 30 eprint_status: archive userid: 608 dir: disk0/01/48/47/25 datestamp: 2016-04-24 14:21:50 lastmod: 2021-09-23 22:21:09 status_changed: 2016-12-19 15:59:52 type: article metadata_visibility: show creators_name: Salvalaglio, M creators_name: Tiwary, P creators_name: Maggioni, GM creators_name: Mazzotti, M creators_name: Parrinello, M title: Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations ispublished: pub divisions: UCL divisions: B04 divisions: C05 divisions: F43 note: 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. 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. date: 2016-12-07 date_type: published official_url: http://dx.doi.org/10.1063/1.4966265 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green article_type_text: Journal Article verified: verified_manual elements_id: 1050046 doi: 10.1063/1.4966265 lyricists_name: Salvalaglio, Matteo lyricists_id: MSALV72 actors_name: Flynn, Bernadette actors_id: BFFLY94 actors_role: owner full_text_status: public publication: The Journal of Chemical Physics volume: 145 number: 21 article_number: 211925 issn: 0021-9606 citation: 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 <https://doi.org/10.1063/1.4966265>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1484725/1/Salvalaglio_Overcoming%20time%20scale%20and%20finite%20size%20limitations%20to%20compute%20nucleation%20rates%20from%20small%20scale%20well%20tempered%20metadynamics%20simulations.pdf