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Monte Carlo Simulations of the Hydrophobic Effect in Electrolyte Solutions
Malmö högskola, Faculty of Health and Society (HS).ORCID iD: 0000-0002-8639-9993
2006 (English)In: Journal of Physical Chemistry B, Vol. 110, no 17, p. 8782-8788Article in journal (Refereed) Published
Abstract [en]

The hydrophobic interaction between two methane molecules in salt-free and high salt-containing solutions and the structure in such solutions have been investigated using an atomistic model solved by Monte Carlo simulations. Monovalent salt representing NaCl and divalent salt with the same nonelectrostatic properties as the monovalent salt have been used to examine the influence of the valence of the salt species. In salt-free solution the effective interaction between the two methane molecules displayed a global minimum at close contact of the two methane molecules and a solvent-separated secondary minimum. In 3 and 5 M monovalent salt solution, the potential of mean force became slightly more attractive and in a 3 M divalent salt solution the attraction became considerably stronger. The structure of the aqueous solutions was determined by radial distribution functions and angular probability functions. The distortion of the native water structure was increased with ion valence. The increase of the hydrophobic attraction was associated with (i) a breakdown of the tetrahedral structure formed by neighboring water molecules and of the hydrogen bonds between them and (i) the concomitant increase of the solution density.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2006. Vol. 110, no 17, p. 8782-8788
Keywords [en]
simulations, water, salt, hydrophobic
National Category
Biomedical Laboratory Science/Technology
Identifiers
URN: urn:nbn:se:mau:diva-14605DOI: 10.1021/jp0604241ISI: 000237409500037PubMedID: 16640436Scopus ID: 2-s2.0-33744454959Local ID: 3376OAI: oai:DiVA.org:mau-14605DiVA, id: diva2:1418126
Available from: 2020-03-30 Created: 2020-03-30 Last updated: 2024-02-05Bibliographically approved

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Skepö, Marie

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