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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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