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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F04%3A00105071" target="_blank" >RIV/67985858:_____/04:00105071 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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-sitepotentials 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 energyof 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...

Czech name

Analýza Henryho konstanty kysličníku uhličitého ve vodě pomocí Monte Carlo simulací

Czech description

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.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2004

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

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Volume of the periodical

226

Issue of the periodical within the volume

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Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

12

Pages from-to

161-172

UT code for WoS article

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EID of the result in the Scopus database

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