Evaporation from water clusters containing singly charged ions
2007 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 9, no 37, 5105-5111 p.Article in journal (Refereed) Published
Molecular dynamics simulations were used to study the evaporation from water clusterscontaining either ClÀ, H2PO4À, Na+ or NH4+ ions. The simulations ranged between 10 and500 ns, and were performed in vacuum starting at 275 K. A number of different models were usedincluding polarizable models. The clusters contain 216 or 512 molecules, 0, 4 or 8 of which wereions. The ions with hydrogen bonding properties do not affect evaporation, even though thephosphate ions have a pronounced ion–ion structure and tend to be inside the cluster whereasammonium shows little ion–ion structure and has a distribution within the cluster similar to thatof the water molecules. Since the individual ion–water interactions are much stronger in the caseof Na+–water and ClÀ–water clusters, evaporation is somewhat slower for clusters containingthese ions. It seems therefore that the main determinant of the evaporation rate in ion–waterclusters is the strength of the interaction. Fission of droplets that contain more ions than allowedaccording to the Rayleigh limit seems to occur more rapidly in clusters containing ammoniumand sodium ions.
Place, publisher, year, edition, pages
2007. Vol. 9, no 37, 5105-5111 p.
Sodium ion, Droplet, Aqueous solution, Distribution, Ammonium ion, Structure, Phosphates, Hydrogen bond, Models, Simulation, Molecular dynamics method, Ions, Water, Evaporation
IdentifiersURN: urn:nbn:se:uu:diva-95964DOI: 10.1039/b706243eISI: 000249564300005PubMedID: 17878986 [OAI: oai:DiVA.org:uu-95964DiVA: diva2:170358