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Issue 37, 2007
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Evaporation from water clusters containing singly charged ions

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Abstract

Molecular dynamics simulations were used to study the evaporation from water clusters containing either Cl, H2PO4, Na+ or NH4+ ions. The simulations ranged between 10 and 500 ns, and were performed in vacuum starting at 275 K. A number of different models were used including polarizable models. The clusters contain 216 or 512 molecules, 0, 4 or 8 of which were ions. The ions with hydrogen bonding properties do not affect evaporation, even though the phosphate ions have a pronounced ion–ion structure and tend to be inside the cluster whereas ammonium shows little ion–ion structure and has a distribution within the cluster similar to that of the water molecules. Since the individual ion–water interactions are much stronger in the case of Na+water and Cl–water clusters, evaporation is somewhat slower for clusters containing these ions. It seems therefore that the main determinant of the evaporation rate in ion–water clusters is the strength of the interaction. Fission of droplets that contain more ions than allowed according to the Rayleigh limit seems to occur more rapidly in clusters containing ammonium and sodium ions.

Graphical abstract: Evaporation from water clusters containing singly charged ions

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Publication details

The article was received on 26 Apr 2007, accepted on 10 Jul 2007 and first published on 31 Jul 2007


Article type: Paper
DOI: 10.1039/B706243E
Citation: Phys. Chem. Chem. Phys., 2007,9, 5105-5111
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    Evaporation from water clusters containing singly charged ions

    C. Caleman and D. van der Spoel, Phys. Chem. Chem. Phys., 2007, 9, 5105
    DOI: 10.1039/B706243E

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