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Analysis of Henry's Constant for Carbon Dioxide in Water via Monte Carlo Simulation
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SYSNO ASEP 0105071 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Ostatní články Název Analysis of Henry's Constant for Carbon Dioxide in Water via Monte Carlo Simulation Překlad názvu Analýza Henryho konstanty kysličníku uhličitého ve vodě pomocí Monte Carlo simulací Tvůrce(i) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Smith, W. R. (CA)
Aim, Karel (UCHP-M) RID, SAIZdroj.dok. Fluid Phase Equilibria. - : Elsevier - ISSN 0378-3812
Roč. 226, - (2004), s. 161-172Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova widom test/particle insertion ; MC simulation ; Henry's constant Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/02/0805 GA ČR - Grantová agentura ČR IAA4072309 GA AV ČR - Akademie věd CEZ AV0Z4072921 - UCHP-M Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2005
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