Journal ArticleDOI
Overview of Activity Coefficient of Thiophene at Infinite Dilution in Ionic Liquids and their Modeling Using COSMO-RS
TLDR
In this paper, the authors evaluated the prediction of the activity coefficient (γs∞) at infinite dilution in several classes of ILs using the conductor-like screening model for real solvents (COSMO-RS), a model based on unimolecular quantum chemistry calculations.Abstract:
Ionic liquids (ILs) gained a lot of attention, from both academe and industry, as alternative liquids for different types of applications. Chemical and physical characteristics can be designed with the large availability of cation and anions. Experimental measurement of all these systems is not practically feasible, hence requiring the use of a computational predictive model study. This work evaluates the prediction of the activity coefficient (γs∞) at infinite dilution in several classes of ILs using the conductor-like screening model for real solvents (COSMO-RS), a model based on unimolecular quantum chemistry calculations. Comparison of the experimental γs∞ value with COSMO-RS predicted data is carried out, and absolute average relative deviation was determined to be 24.1%, indicating that the COSMO-RS model presents a reliable prediction to determine γs∞ in a wide range of ILs. The observation also confirms that polarizability of ILs plays a crucial role in their interaction with thiophene. With respe...read more
Citations
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Journal ArticleDOI
Multiscale Studies on Ionic Liquids
TL;DR: The present review aims to summarize the recent advances in the fundamental and application understanding of ILs, and introduces the structures and properties of typical ILs.
Journal ArticleDOI
Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids.
TL;DR: Electronic structure properties obtained from quantum chemical methods, such as interaction/binding energy and its fundamental components, dipole moment, polarizability, and orbital energies, can help shed light on the energetic, physical, and spectroscopic properties of semi-Coulomb systems such as ionic liquids.
Journal ArticleDOI
Computer-aided design of ionic liquids as solvents for extractive desulfurization
TL;DR: In this article, a mixed-integer nonlinear programming (MINLP) problem is formulated for the purpose of computer-aided ionic liquid design (CAILD), and the MINLP problem is solved to optimize the liquid-liquid extraction performance of ILs in a given multicomponent model EDS system, under consideration of constraints regarding the IL structure, thermodynamic and physical properties.
Journal ArticleDOI
Recent progress in theoretical and computational studies on the utilization of lignocellulosic materials
Yaqin Zhang,Hongyan He,Yanrong Liu,Yanlei Wang,Feng Huo,Maohong Fan,Hertanto Adidharma,Xuehui Li,Suojiang Zhang +8 more
TL;DR: In this article, a review of the recent progress in studies on the utilization of lignocellulosic materials is presented, focusing on the dissolution of cellulose, hemicellulose, and lignin and the production of chemicals and fuels from these feedstocks.
Journal ArticleDOI
An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilution
TL;DR: A comprehensive evaluation of the conductor-like screening model for real solvents (COSMO-RS) in predicting infinite dilution activity coefficients (γ∞) of molecular solutes in ionic liquids (ILs) and the impact of the molecular conformation of cations/anions/solutes on the quality of predictions is demonstrated.
References
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Journal ArticleDOI
Fast solvent screening via quantum chemistry: COSMO‐RS approach
Frank Eckert,Andreas Klamt +1 more
TL;DR: COSMO-RS as mentioned in this paper is a general and fast methodology for the a priori prediction of thermophysical data of liquids, which is based on cheap unimolecular quantum chemical calculations, combined with exact statistical thermodynamics, provide the information necessary for the evaluation of molecular interactions in liquids.
Journal ArticleDOI
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
Andreas Klamt,Frank Eckert +1 more
TL;DR: In this article, a novel and very efficient method for the a priori prediction of thermophysical data of liquids is presented based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids.
Journal ArticleDOI
Understanding the polarity of ionic liquids
M. A. Ab Rani,A. Brant,A. Brant,Lorna Crowhurst,Andrew Dolan,Andrew Dolan,Matthew Y. Lui,Nur Hasyareeda Hassan,Jason P. Hallett,Patricia A. Hunt,Heiko Niedermeyer,Juan M. Perez-Arlandis,Michael Schrems,Michael Schrems,Tom Welton,R. Wilding +15 more
TL;DR: The polarities of a wide range of ionic liquids have been determined using the Kamlet-Taft empirical polarity scales α, β and π*, with the dye set Reichardt's Dye, N,N-diethyl-4-nitroaniline and 4-nitrosine to emphasise the importance of recognising the role that the nature of the solute plays in determining these scales.
Journal ArticleDOI
Extractive Desulfurization and Denitrogenation of Fuels Using Ionic Liquids
TL;DR: In this paper, two types of ionic liquids, 1-alkyl-3methylimidazolium [AMIM] tetrafluoroborate and hexafluorophosphate and trimethylamine hydrochloride (AlCl3−TMAC), were demonstrated to be potentially applicable for sulfur removal from transportation fuels.
Journal ArticleDOI
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.
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COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
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