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Activity coefficients in sea water using monte carlo simulations.

Lund, Mikael LU ; Jönsson, Bo LU and Pedersen, T (2003) In Marine Chemistry 80(2-3). p.95-101
Abstract
A new approach to the estimation of activity coefficients in sea water has been established using statistical mechanics. The distribution of particles (ions and nonelectrolytes) are simulated with a Monte Carlo method combined with a particle insertion technique that allows calculation of the activity coefficients. The simulations are based on the primitive model of electrolytes and accounts for both short- and long-ranged forces, but does not suffer from the approximations used in the classical theory. Excellent agreement have been found with experimental data and calculations based on the Pitzer model.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Activity coefficients, Sea water, Monte Carlo simulation, Statistical mechanics, Pitzer model, Stoichiometric equilibrium constants
in
Marine Chemistry
volume
80
issue
2-3
pages
95 - 101
publisher
Elsevier
external identifiers
  • wos:000181010400001
  • scopus:0037283851
ISSN
1872-7581
DOI
language
English
LU publication?
yes
id
431aed61-a53a-40e5-8b04-f83139355ed2 (old id 128787)
date added to LUP
2007-07-17 12:01:27
date last changed
2018-05-29 10:01:03
@article{431aed61-a53a-40e5-8b04-f83139355ed2,
  abstract     = {A new approach to the estimation of activity coefficients in sea water has been established using statistical mechanics. The distribution of particles (ions and nonelectrolytes) are simulated with a Monte Carlo method combined with a particle insertion technique that allows calculation of the activity coefficients. The simulations are based on the primitive model of electrolytes and accounts for both short- and long-ranged forces, but does not suffer from the approximations used in the classical theory. Excellent agreement have been found with experimental data and calculations based on the Pitzer model.},
  author       = {Lund, Mikael and Jönsson, Bo and Pedersen, T},
  issn         = {1872-7581},
  keyword      = {Activity coefficients,Sea water,Monte Carlo simulation,Statistical mechanics,Pitzer model,Stoichiometric equilibrium constants},
  language     = {eng},
  number       = {2-3},
  pages        = {95--101},
  publisher    = {Elsevier},
  series       = {Marine Chemistry},
  title        = {Activity coefficients in sea water using monte carlo simulations.},
  url          = {http://dx.doi.org/},
  volume       = {80},
  year         = {2003},
}