A comparison of mixing rules for the combination of COSMO-RS and the Peng–Robinson equation of state

Leonhard, Kai; Veverka, J.; Lucas, Klaus

doi:10.1016/j.fluid.2008.09.016

Cited by 19 publications

(12 citation statements)

References 75 publications

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“…Several groups have presented combinations of COSMO-RS with EoS or hole theory (42)(43)(44)(45)(46)(47)(48)(49), to extend its applicability toward critical or near-critical liquids. Currently experience is insufficient to decide which of these combinations is most generally applicable.…”

Section: Auxiliary Tools and Technical Extensions Of Cosmo-rsmentioning

confidence: 99%

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Klamt

Eckert²,

Arlt

2010

Annu. Rev. Chem. Biomol. Eng.

502

441

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The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions, it enables the efficient calculation of many properties that other methods can barely predict. This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.

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Section: Auxiliary Tools and Technical Extensions Of Cosmo-rsmentioning

confidence: 99%

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Klamt

Eckert²,

Arlt

2010

Annu. Rev. Chem. Biomol. Eng.

502

441

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“…In addition, for the case of CO 2 , whose critical temperature is just above ambient, the quality of the predictions is expected to be lower, leading to consistent deviations from the real behaviour [47]. In order to overcome this limitation and achieve better predictions for high pressure systems, combining COSMO-RS with an EoS has been suggested [40,48,49]. In particular, the integration of COSMOtherm predictions and the SRK-EoS has proved to be a sensible methodology for estimating the behaviour of CO 2 at high pressures.…”

Section: Thermodynamic Modellingmentioning

confidence: 99%

“…In order to overcome this limitation and achieve better predictions for high pressure systems, combining COSMO-RS with an EoS has been suggested [40,48,49]. In particular, the integration of COSMOtherm predictions and the SRK-EoS has proved to be a sensible methodology for estimating the behaviour of CO 2 at high pressures.…”

Section: Thermodynamic Modellingmentioning

confidence: 99%

Solubility of CO ₂ in [1- n -butylthiolanium][Tf ₂ N]+toluene mixtures: liquid–liquid phase split separation and modelling

Canales

Lübben

González‐Miquel

et al. 2015

Phil. Trans. R. Soc. A.

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Carbon dioxide has been shown to be an effective antisolvent gas for separating organic compounds from ionic liquids (ILs) by inducing a liquid-vapour to liquid-liquid-vapour transition. Using carbon dioxide, toluene can be separated from imidazolium, phosphonium and pyridinum cation-based ILs with the bis(trifluoromethylsulfonyl)imide anion, which is relatively hydrophobic and has a high toluene solubility. A new IL with relatively low viscosity is tested here for the same toluene separation process: 1-n-butylthiolanium bis(trifluoromethylsulfonyl)imide. Carbon dioxide solubility in binary and ternary systems containing toluene and 1-n-butylthiolanium bis(trifluoromethylsulfonyl)imide is measured at 298.15 and 313.15 K up to 7.4 MPa. Solubility behaviour in this IL is similar to imidazolium-based ILs with the same anion. However, phase split pressures are lower when 1-n-butylthiolanium bis (trifluoromethylsulfonyl)imide is used instead of 1- n-hexyl-3-methylimidazolium bis(trifluoromethylsu- lfonyl)imide at the same conditions of temperature and initial composition of toluene in the IL. Solubility data are modelled with the conductor-like screening model for real solvents combined with the Soave-Redlich-Kwong equation of state, which provides good qualitative results.

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“…Generally, to achieve good prediction results for high pressure systems, it is necessary to combine COSMOtherm with an Equation of State (EoS) methodology. For further details, an example of combination of COSMO-RS and equation of state has been reported by K. Leonhard et al 42…”

Section: A Review Of the Currently Available Green Solventsmentioning

confidence: 99%

Panorama of sustainable solvents using the COSMO-RS approach

et al. 2012

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A comparison of mixing rules for the combination of COSMO-RS and the Peng–Robinson equation of state

Cited by 19 publications

References 75 publications

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Solubility of CO ₂ in [1- n -butylthiolanium][Tf ₂ N]+toluene mixtures: liquid–liquid phase split separation and modelling

Panorama of sustainable solvents using the COSMO-RS approach

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A comparison of mixing rules for the combination of COSMO-RS and the Peng–Robinson equation of state

Cited by 19 publications

References 75 publications

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Solubility of CO 2 in [1- n -butylthiolanium][Tf 2 N]+toluene mixtures: liquid–liquid phase split separation and modelling

Panorama of sustainable solvents using the COSMO-RS approach

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Product

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Solubility of CO ₂ in [1- n -butylthiolanium][Tf ₂ N]+toluene mixtures: liquid–liquid phase split separation and modelling