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
TLDR
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.Abstract:
To obtain a semi-theoretical equation for the excess Gibbs energy of a liquid mixture, Guggenheim's quasi-chemical analysis is generalized through introduction of the local area fraction as the primary concentration variable. The resulting universal quasi-chemical (UNIQUAC) equation uses only two adjustable parameters per binary. Extension to multicomponent systems requires no ternary (or higher) parameters.
The UNIQUAC equation gives good representation of both vapor-liquid and liquid-liquid equilibria for binary and multicomponent mixtures containing a variety of nonelectrolyte components such as hydrocarbons, ketones, esters, amines, alcohols, nitriles, etc., and water. When well-defined simplifying assumptions are introduced into the generalized quasi-chemical treatment, the UNIQUAC equation reduces to any one of several well-known equations for the excess Gibbs energy, including the Wilson, Margules, van Laar, and NRTL equations.
The effects of molecular size and shape are introduced through structural parameters obtained from pure-component data and through use of Staverman's combinatorial entropy as a boundary condition for athermal mixtures. The UNIQUAC equation, therefore, is applicable also to polymer solutions.read more
Citations
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Journal ArticleDOI
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).
Journal ArticleDOI
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
New reference equation of state for associating liquids
TL;DR: An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due to chain formation), and association as mentioned in this paper.
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
PRSV: An improved peng—Robinson equation of state for pure compounds and mixtures
R. Stryjek,Juan H. Vera +1 more
TL;DR: In this paper, the temperature and acentric factor dependence of the attractive term of the Peng-Robinson equation of state have been modified and the introduction of a single pure compound parameter allows the accurate reproduction of the vapor pressure data for a wide variety of substances.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
Cooperative Orientation Effects in Solutions
TL;DR: In this article, a general theoretical method for evaluating the effect on thermodynamic properties of cooperative orientation in solutions is developed, applied to the systems methanol+benzene, methanhol carbon tetrachloride, and chloroform+ethanol.
Journal ArticleDOI
The entropy of high polymer solutions. Generalization of formulae
TL;DR: In this paper, the theory of Huggins is extended to include application to molecules containing rings and crosslinks, and an equation is obtained which is applicable to molecules of any degree of ring formation or back bending, and which can be easily generalized to mixtures of any kind of molecules.
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Local compositions in thermodynamic excess functions for liquid mixtures
Henri Renon,John M. Prausnitz +1 more