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Analysis of Henry's Constant for Carbon Dioxide in Water via Monte Carlo Simulation

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    0105071 - UCHP-M 20040325 RIV NL eng J - Journal Article
    Lísal, Martin - Smith, W. R. - Aim, Karel
    Analysis of Henry's Constant for Carbon Dioxide in Water via Monte Carlo Simulation.
    [Analýza Henryho konstanty kysličníku uhličitého ve vodě pomocí Monte Carlo simulací.]
    Fluid Phase Equilibria. Roč. 226, - (2004), s. 161-172. ISSN 0378-3812. E-ISSN 1879-0224
    R&D Projects: GA ČR GA203/02/0805; GA AV ČR IAA4072309
    Grant - others:NRCC(CA) OGP 1041
    Institutional research plan: CEZ:AV0Z4072921
    Keywords : widom test/particle insertion * MC simulation * Henry's constant
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 1.356, year: 2004

    We present calculations of the Henry constant for carbon dioxide in water by Monte Carlo simulations over a broad range of temperatures. A range of intermolecular potential models is examined for each species. Carbon dioxide is modelled by two three-site potentials and water is modelled by four three-to five-site potentials. HenryŽs constant is computed via theWidom test-particle insertion method and by means of a staged free-energy perturbation method. The performance of the various potential models with respect to the accuracy of their prediction of the Henry constant is discussed. The staged free-energy perturbation method, employed at several representative temperatures, allows further analysis of the Henry constant with respect to the free energy of cavity formation for hosting the CO2 solute molecule in the solvent and the free energy of interactions between the CO2 solute molecule and the H2O solvent. All CO2/H2O models predicted a qualitatively correct temperature dependence of the Henry constant but only the Errington and Panagiotopoulos model gave values in reasonable agreement with experimental data.

    Pomocí Monte Carla simulací byla předpovězena Henryho konstanta kysličníku uhličitého ve vodě. Byly použity různé molekulární modely jak vody tak i kysličníku uhličitého. Simulace umožnily vysvětlit závislost Henryho konstanty na teplotě z hlediska intermolekulárních interakcí.
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