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Monte Carlo simulation of the dissociation constants of CO2 in 0 to 1 molal sodium chloride between 0 and 25 °C

Journal article
Authors Zareen Abbas
Adam Ulfsbo
David R. Turner
Published in Marine Chemistry
Volume 150
Issue 1
Pages 1-10
ISSN 0304-4203
Publication year 2013
Published at Department of Chemistry and Molecular Biology
Pages 1-10
Language en
Keywords Monte Carlo; MC; Simulations; Pitzer; Seawater; CO2; Dissociation constants; pK1*; pK2*; Activity coefficients
Subject categories Chemical Sciences


Stoichiometric dissociation constants of the carbon dioxide system in NaCl solution between 0 and 1 mol and 0 to 25 °C were estimated by Monte Carlo (MC) simulations, and compared with Pitzer calculations and experimental measurements. The MC simulations used experimentally determined dielectric constants of water at different temperatures, and optimal agreement with the experimental data and Pitzer calculations was achieved by adjusting the ionic radii. This simple procedure resulted in effective ionic radii which were further used to simulate the activity coefficients of salt mixtures. The first and second stoichiometric dissociation constants of carbonic acid in NaCl solution (pK1⁎ and pK2⁎) were estimated from the MC-derived activity coefficients of mixed salts in NaCl. The MC results are in good agreement with the experimental data as well as with the Pitzer calculations. This study shows that Monte Carlo simulations in the temperature and ionic strength range relevant to seawater can provide pK values of the same quality as Pitzer calculations, and constitutes the first step in developing a temperature-dependent MC model for seawater. While MC calculations require greater computing resources, the number of parameters derived by fitting to thermodynamic data is substantially smaller than for Pitzer calculations.

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