Journal ArticleDOI
Group‐contribution estimation of activity coefficients in nonideal liquid mixtures
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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).Abstract:
A group-contribution method is presented for the prediction of activity coefficients in nonelectrolyte liquid mixtures. The method combines the solution-of-functional-groups concept with a model for activity coefficients based on an extension of the quasi chemical theory of liquid mixtures (UNIQUAC). The resulting UNIFAC model (UNIQUAC Functional-group Activity Coefficients) contains two adjustable parameters per pair of functional groups.
By using group-interaction parameters obtained from data reduction, activity coefficients in a large number of binary and multicomponent mixtures may be predicted, often with good accuracy. This is demonstrated for mixtures containing water, hydrocarbons, alcohols, chlorides, nitriles, ketones, amines, and other organic fluids in the temperature range 275° to 400°K.read more
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Carbon capture and storage (CCS): the way forward
Mai Bui,Claire S. Adjiman,André Bardow,Edward J. Anthony,Andy Boston,Solomon Brown,Paul S. Fennell,Sabine Fuss,Amparo Galindo,Leigh A. Hackett,Jason P. Hallett,Howard J. Herzog,George Jackson,Jasmin Kemper,Samuel Krevor,Geoffrey C. Maitland,Michael Matuszewski,Ian S. Metcalfe,Camille Petit,Graeme Puxty,Jeffrey A. Reimer,David Reiner,Edward S. Rubin,Stuart A. Scott,Nilay Shah,Berend Smit,Berend Smit,J. P. Martin Trusler,Paul A. Webley,Jennifer Wilcox,Niall Mac Dowell +30 more
TL;DR: In this article, the authors review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales.
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
A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties
TL;DR: In this paper, a modified UNIFAC (Dortmund, FRG) method was proposed to fit temperature-dependent group interaction parameters simultaneously to vapor-liquid equilibrium (VLE), liquid liquid equilibrium (LLE), h E, and γ ∞ data.
Journal ArticleDOI
Vapor-liquid equilibria by UNIFAC group contribution. 6. Revision and extension
TL;DR: In this paper, the parameters for 46 group combinations are provided and a new main group for sulfones is introduced, for which the group interaction parameters for eight main groups are fitted.
Journal ArticleDOI
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
TL;DR: An extension of a set previously used by the CheckMol software that covers in addition heterocyclic compound classes and periodic table groups is described, which demonstrates that EFG can be efficiently used to develop and interpret structure-activity relationship models.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
Solubility in Water of Paraffin, Cycloparaffin, Olefin, Acetylene, Cycloolefin, and Aromatic Hydrocarbons1
Journal ArticleDOI
Thermodynamic excess properties of three alcohol-hydrocarbon systems
Journal ArticleDOI
Thermodynamic excess property measurements for acetonitrile-benzene-n-heptane system at 45.deg.
David A. Palmer,Buford D. Smith +1 more
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Liquid-Vapor Equilibrium of Ethanol--Toluene Solutions
Carl B. Kretschmer,Richard Wiebe +1 more
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