Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC-SAFT and COSMO-RS?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924909" target="_blank" >RIV/60461373:22340/22:43924909 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpcb.2c00685" target="_blank" >https://doi.org/10.1021/acs.jpcb.2c00685</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.2c00685" target="_blank" >10.1021/acs.jpcb.2c00685</a>
Alternative languages
Result language
angličtina
Original language name
Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC-SAFT and COSMO-RS?
Original language description
Two popular thermodynamic modeling frameworks, namely, the PC-SAFT equation of state and the COSMO-RS model, are benchmarked for their performance in predicting the thermodynamic properties of pure ionic liquids (ILs) and the solubility of CO2in ILs. The ultimate goal is to provide an illustration of what to expect from these frameworks when applied to ILs in a purely predictive way with established parametrization approaches, since the literature generally lacks their mutual comparisons. Two different modeling approaches with respect to the description of the molecular structure of ILs are tested within both models: a cation-anion pair as (i) a single electroneutral supermolecule and (ii) a pair of separately modeled counterions (ion-based approach). In general, we illustrate that special attention should be paid when estimating unknown thermodynamic data of ILs even with these two progressive thermodynamic frameworks. For both PC-SAFT and COSMO-RS, the supermolecule approach generally yields better results for the vapor pressure and the vaporization enthalpy of pure ILs, while the ion-based approach is found to be more suitable for the solubility of CO2. In spite of some shortcomings, COSMO-RS with the supermolecule approach shows the best overall predictive capabilities for the studied properties. The ion-based strategy within both models has significant limitations in the case of the vaporization properties of ILs. In COSMO-RS, these limitations can, to a certain extent, be surpassed by additional quantum mechanical calculations of the ion pairing in the gas phase, while the ion-based PC-SAFT approach still needs a sophisticated improvement to be developed. As an initiating point, we explore one possible and simple route considering a high degree of cross associations between the counterions in the gas phase. © 2022 American Chemical Society. All rights reserved.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GJ19-04150Y" target="_blank" >GJ19-04150Y: Cohesive properties and phase equilibria of ionic liquids investigated by state of the art calculations and experiments</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
1520-5207
Volume of the periodical
126
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
20
Pages from-to
3717-3736
UT code for WoS article
000806447100010
EID of the result in the Scopus database
2-s2.0-85131043325