Activity coefficients in sea water using monte carlo simulations.
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128787
- author
- Lund, Mikael LU ; Jönsson, Bo LU and Pedersen, T
- organization
- publishing date
- 2003
- 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
- 10.1016/S0304-4203(02)00039-7
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 431aed61-a53a-40e5-8b04-f83139355ed2 (old id 128787)
- date added to LUP
- 2016-04-01 11:43:46
- date last changed
- 2023-01-02 22:35:49
@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}}, keywords = {{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 = {{https://lup.lub.lu.se/search/files/2614826/4053704.pdf}}, doi = {{10.1016/S0304-4203(02)00039-7}}, volume = {{80}}, year = {{2003}}, }