uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Temperature and structural changes of water clusters in vacuum due to evaporation
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 15, 154508- p.Article in journal (Refereed) Published
Abstract [en]

This paper presents a study on evaporation of pure water clusters. Molecular dynamics simulations between 20 ns and 3 mu s of clusters ranging from 125 to 4096 molecules in vacuum were performed. Three different models (SPC, TIP4P, and TIP5P) were used to simulate water, starting at temperatures of 250, 275, and 300 K. We monitored the temperature, the number of hydrogen bonds, the tetrahedral order, the evaporation, the radial distribution functions, and the diffusion coefficients. The three models behave very similarly as far as temperature and evaporation are concerned. Clusters starting at a higher temperature show a higher initial evaporation rate and therefore reach the point where evaporation stop (around 240 K) sooner. The radius of the clusters is decreased by 0.16-0.22 nm after 0.5 mu s (larger clusters tend to decrease their radius slightly more), which corresponds to around one evaporated molecule per nm(2). The cluster temperature seems to converge towards 215 K independent of cluster size, when starting at 275 K. We observe only small structural changes, but the clusters modeled by TIP5P show a larger percentage of molecules with low diffusion coefficient as t ->infinity, than those using the two other water models. TIP4P seems to be more structured and more hydrogen bonds are formed than in the other models as the temperature falls. The cooling rates are in good agreement with experimental results, and evaporation rates agree well with a phenomenological expression based on experimental observations.

Place, publisher, year, edition, pages
2006. Vol. 125, no 15, 154508- p.
National Category
Biological Sciences
URN: urn:nbn:se:uu:diva-18879DOI: 10.1063/1.2357591ISI: 000241405300044PubMedID: 17059273OAI: oai:DiVA.org:uu-18879DiVA: diva2:46651
Available from: 2006-11-23 Created: 2006-11-23 Last updated: 2016-04-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Caleman, Carl
By organisation
Department of Cell and Molecular Biology
In the same journal
Journal of Chemical Physics
Biological Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 155 hits
ReferencesLink to record
Permanent link

Direct link