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A modified UNIFAC group-contribution model for prediction of phase equilibria and heats of mixing
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This article is published in Industrial & Engineering Chemistry Research.The article was published on 1987-11-01. It has received 817 citations till now. The article focuses on the topics: UNIFAC & PSRK.read more
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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.
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Molecular separation with organic solvent nanofiltration: a critical review.
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The chemical interpretation and practice of linear solvation energy relationships in chromatography
Mark F. Vitha,Peter W. Carr +1 more
TL;DR: This review focuses on the use of linear solvation energy relationships (LSERs) to understand the types and relative strength of the chemical interactions that control retention and selectivity in the various modes of chromatography ranging from gas chromatography to reversed phase and micellar electrokinetic capillary chromatography.
Journal ArticleDOI
Equations of state for the calculation of fluid-phase equilibria
Ya Song Wei,Richard J. Sadus +1 more
TL;DR: There are many alternative equations of state capable of calculating the phase equilibria of a diverse range of fluids as mentioned in this paper, from cubic equations for simple molecules to theoretically-based equations for molecular chains.
Journal ArticleDOI
VLE predictions with the Peng–Robinson equation of state and temperature dependent kij calculated through a group contribution method
TL;DR: In this paper, a group contribution method for the estimation of the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng-Robinson equation of state (EOS) is proposed.
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