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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Activity coefficients in sea water using monte carlo simulations.

Author

  • Mikael Lund
  • Bo Jönsson
  • T Pedersen

Summary, in English

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.

Department/s

  • Computational Chemistry

Publishing year

2003

Language

English

Pages

95-101

Publication/Series

Marine Chemistry

Volume

80

Issue

2-3

Document type

Journal article

Publisher

Elsevier

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Activity coefficients
  • Sea water
  • Monte Carlo simulation
  • Statistical mechanics
  • Pitzer model
  • Stoichiometric equilibrium constants

Status

Published

ISBN/ISSN/Other

  • ISSN: 1872-7581