Analýza Henryho konstanty CO2 ve vodě pomocí Monte Carlo simulací

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00003409" target="_blank" >RIV/44555601:13440/04:00003409 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Analysis of Henry's constant for carbon dioxide in water via Monte Carlo Simulations.

Popis výsledku v původním jazyce

We present calculations of the Henry constant for carbon dioxide in water by Monte Carlo simulations over a broad range of temperatures, from 0 C to the critical temperature of water. A range of intermolecular potential models is examined for each species. Carbon dioxide is modelled by two three-site (EPM2, and Errington and Panagiotopoulos) potentials and water is modelled by four three-site (SPC, SPC/E, MSPC/E, and Errington and Panagiotopoulos) potentials, by the four-site TIP4P potential and by thefive-site TIP5P potential. Henry's constant is computed via the Widom 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 hosti

Název v anglickém jazyce

Analysis of Henry's constant for carbon dioxide in water via Monte Carlo Simulations.

Popis výsledku anglicky

We present calculations of the Henry constant for carbon dioxide in water by Monte Carlo simulations over a broad range of temperatures, from 0 C to the critical temperature of water. A range of intermolecular potential models is examined for each species. Carbon dioxide is modelled by two three-site (EPM2, and Errington and Panagiotopoulos) potentials and water is modelled by four three-site (SPC, SPC/E, MSPC/E, and Errington and Panagiotopoulos) potentials, by the four-site TIP4P potential and by thefive-site TIP5P potential. Henry's constant is computed via the Widom 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 hosti

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

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Svazek periodika

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Číslo periodika v rámci svazku

226

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

161-172

Kód UT WoS článku

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EID výsledku v databázi Scopus

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