Journal ArticleDOI
Evaluation of Gas Solubility Prediction in Ionic Liquids using COSMOthermX
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In this paper, the authors evaluate the predictive capability of COSMOthermX through a comparison with literature data obtained from the IUPAC database which contains data for 15 gases in 27 ionic liquids.Abstract:
As the range of available ionic liquids increases, methods by which important engineering parameters such as gas solubilities can be estimated from simple structural information become ever more desirable. COSMO-based thermodynamic models, such as that used by COSMOthermX, allow the determination of such data for pure and mixed component systems. Herein, we evaluate the predictive capability of COSMOthermX through a comparison with literature data obtained from the IUPAC database which contains data for 15 gases in 27 ionic liquids. To determine any effect inherent to ionic liquids, gas solubility predictions were first performed for selected molecular solvents at constant temperature and pressure. Further estimations of gas solubility at temperatures ranging from (278 to 368) K at 0.1 MPa in water were performed for 14 gases. The study has demonstrated that COSMOthermX is capable of predicting, qualitatively, gas solubilities in ionic liquids and, hence, reducing the amount of unnecessary experimental me...read more
Citations
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COSMO-RS as a tool for property prediction of IL mixtures—A review
TL;DR: The COSMO-RS method has shown to yield good qualitative and satisfying quantitative predictions for the activity coefficients of neutral compounds in ionic liquids and for binary mixtures of ionic liquid and neutral solvents as discussed by the authors.
Journal ArticleDOI
Ionic liquids and dense carbon dioxide: a beneficial biphasic system for catalysis.
TL;DR: This paper presents a meta-analysis of the literature on CO2 Solubility Phenomena and Swelling in Ionic Liquid Phase (SILP) and its applications in Catalysis.
Journal ArticleDOI
Industrial Applications of Ionic Liquids.
TL;DR: A perspective on the successful commercialisation of IL-based processes, to date, and the advantages and disadvantages associated with the use of ILs in industry are provided.
Journal ArticleDOI
Understanding the Physical Absorption of CO2 in Ionic Liquids Using the COSMO-RS Method
TL;DR: In this paper, the quantum chemical conductor-like screening model for real solvents (COSMO-RS) method was evaluated as a theoretical framework to computationally investigate the application of room temperature ionic liquids (ILs) in absorptive technologies for capturing CO2 from power plant emissions to efficiently reduce both experimental efforts and time consumption.
References
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Journal ArticleDOI
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
TL;DR: In this article, a triple zeta valence (TZV) basis set is presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells.
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Local compositions in thermodynamic excess functions for liquid mixtures
Henri Renon,John M. Prausnitz +1 more
TL;DR: In this paper, a new equation based on Scott's two-liquid model and on an assumption of nonrandomness similar to that used by Wilson is derived, which gives an excellent representation of many types of liquid mixtures.
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Statistical thermodynamics of liquid mixtures: A new expression for the excess Gibbs energy of partly or completely miscible systems
D. S. Abrams,John M. Prausnitz +1 more
TL;DR: The UNIQUAC equation as discussed by the authors is a semi-theoretical equation for the excess Gibbs energy of a liquid mixture, which is generalized through introduction of the local area fraction as the primary concentration variable.
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Vapor-Liquid Equilibrium. XI. A New Expression for the Excess Free Energy of Mixing
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Group‐contribution estimation of activity coefficients in nonideal liquid mixtures
TL;DR: In this article, a group-contribution method is presented for the prediction of activity coefficients in nonelectrolyte liquid mixtures, which combines the solution-of-functional-groups concept with a model for activity coefficients based on an extension of the quasi chemical theory of liquid mixture (UNIQUAC).