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Monte Carlo simulations of the hydrophobic effect in aqueous electrolyte solutions

Jönsson, Malin LU ; Skepö, Marie LU and Linse, Per LU (2006) In The Journal of Physical Chemistry Part B 110(17). p.8782-8788
Abstract
The hydrophobic interaction between two methane molecules in salt-free and high salt-containing aqueous 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... (More)
The hydrophobic interaction between two methane molecules in salt-free and high salt-containing aqueous 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 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. (Less)
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publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
110
issue
17
pages
7 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000237409500037
  • scopus:33744454959
  • pmid:16640436
ISSN
1520-5207
DOI
10.1021/jp0604241
language
English
LU publication?
yes
id
87ab24a3-1ecb-4bae-8559-50c8a225885a (old id 410036)
date added to LUP
2016-04-01 16:28:32
date last changed
2021-10-15 07:20:36
@article{87ab24a3-1ecb-4bae-8559-50c8a225885a,
  abstract     = {The hydrophobic interaction between two methane molecules in salt-free and high salt-containing aqueous 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 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.},
  author       = {Jönsson, Malin and Skepö, Marie and Linse, Per},
  issn         = {1520-5207},
  language     = {eng},
  number       = {17},
  pages        = {8782--8788},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Monte Carlo simulations of the hydrophobic effect in aqueous electrolyte solutions},
  url          = {http://dx.doi.org/10.1021/jp0604241},
  doi          = {10.1021/jp0604241},
  volume       = {110},
  year         = {2006},
}