Density Functional Theory for LiquidLiquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F15%3A00443753" target="_blank" >RIV/61388998:_____/15:00443753 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1021/acs.iecr.5b00445" target="_blank" >http://dx.doi.org/10.1021/acs.iecr.5b00445</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.iecr.5b00445" target="_blank" >10.1021/acs.iecr.5b00445</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Density Functional Theory for LiquidLiquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State
Popis výsledku v původním jazyce
The interfacial tensions of liquid?liquid mixtures are rarely measured, despite their importance, for example, in extraction processes. In this work, we applied classical density functional theory to liquid?liquid interfaces of binary mixtures and evaluated the predicted interfacial tensions. The functional was based on the statistical associating fluid theory with a polar perturbed-chain contribution to the dispersive term (PCP-SAFT). To ensure a good representation of the liquid?liquid equilibrium ofthe bulk phases, we applied two binary interaction parameters. Interfacial tensions were predicted without adjusting any model parameter to interfacial properties. For several methanol and ethylene glycol systems, we found good agreement with existing experimental data on interfacial tensions. Limitations in the accuracy of the Helmholtz energy functional were seen for aqueous liquid mixtures, for which phase equilibria were not modeled with sufficient agreement to experimental data, pre
Název v anglickém jazyce
Density Functional Theory for LiquidLiquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State
Popis výsledku anglicky
The interfacial tensions of liquid?liquid mixtures are rarely measured, despite their importance, for example, in extraction processes. In this work, we applied classical density functional theory to liquid?liquid interfaces of binary mixtures and evaluated the predicted interfacial tensions. The functional was based on the statistical associating fluid theory with a polar perturbed-chain contribution to the dispersive term (PCP-SAFT). To ensure a good representation of the liquid?liquid equilibrium ofthe bulk phases, we applied two binary interaction parameters. Interfacial tensions were predicted without adjusting any model parameter to interfacial properties. For several methanol and ethylene glycol systems, we found good agreement with existing experimental data on interfacial tensions. Limitations in the accuracy of the Helmholtz energy functional were seen for aqueous liquid mixtures, for which phase equilibria were not modeled with sufficient agreement to experimental data, pre
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
BJ - Termodynamika
OECD FORD obor
—
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2015
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Industrial and Engineering Chemistry Research
ISSN
0888-5885
e-ISSN
—
Svazek periodika
54
Číslo periodika v rámci svazku
16
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
10
Strana od-do
4633-4642
Kód UT WoS článku
000353931200065
EID výsledku v databázi Scopus
2-s2.0-84928778822