Journal ArticleDOI
A group contribution equation of state for associating mixtures
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In this paper, a group contribution-associating-equation of state (GCA-EOS) model was developed for the modeling of phase equilibria found in the near critical fluid extraction and dehydration of oxygenated compounds from aqueous solutions.About:
This article is published in Fluid Phase Equilibria.The article was published on 1996-03-15. It has received 137 citations till now. The article focuses on the topics: Group contribution method & Binary system.read more
Citations
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Molecular-Based Equations of State for Associating Fluids: A Review of SAFT and Related Approaches
Erich A. Müller,Keith E. Gubbins +1 more
TL;DR: In contrast to the chemical theory, in which nonideality is explained in terms of chemical reactions between the species, SAFT and similar approaches relate non-ideality to the intermolecular forces involved as discussed by the authors.
Journal ArticleDOI
Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments
Vasileios Papaioannou,Thomas Lafitte,Carlos Avendaño,Claire S. Adjiman,George Jackson,Erich A. Müller,Amparo Galindo +6 more
TL;DR: The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters.
Journal ArticleDOI
A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-γ)
TL;DR: A predictive group-contribution statistical associating fluid theory (SAFT-gamma) is developed by extending the molecular-based SAFT-VR equation of state to treat heteronuclear molecules which are formed from fused segments of different types, comparable to the optimized potentials for the liquid state OPLS models commonly used in molecular simulation.
Journal ArticleDOI
Group contribution method with SAFT EOS applied to vapor liquid equilibria of various hydrocarbon series
Sofiane Tamouza,Sofiane Tamouza,J.-Philippe Passarello,Pascal Tobaly,J.-Charles de Hemptinne +4 more
TL;DR: In this article, a new group contribution method is proposed using the statistical associating fluid theory (SAFT) equation of state (EOS), in order to describe the thermodynamic properties of hydrocarbon series.
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Supercritical Fluid Extraction of Nutraceuticals and Bioactive Compounds
TL;DR: Pereda, Selva, and Pereda as discussed by the authors presented the Planta Piloto de Ingenieria Quimica (PLPIMICA) project for the first time.
References
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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
Fluids with highly directional attractive forces. I. Statistical thermodynamics
TL;DR: In this paper, a new formulation of statistical thermodynamics is derived for classical fluids of molecules that tend to associate into dimers and possibly highers-mers due to highly directional attraction, and a breakup of the pair potential into repulsive and highly directionally attractive parts is introduced into the expansion of the logarithm of the grand partition function in fugacity graphs.
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Equation of state for small, large, polydisperse, and associating molecules
Stanley H. Huang,Maciej Radosz +1 more
TL;DR: In this paper, the authors present an accurate and physically sound equation of state for predicting density, vapor pressure, and other fluid properties for real, molecular, and macromolecular fluids, such as chain, aromatic, and chlorinated hydrocarbons, ethers, alkanols, carboxylic acids, esters, ketones, amines, and polymers.
Journal ArticleDOI
Fluids with highly directional attractive forces. II. Thermodynamic perturbation theory and integral equations
TL;DR: In this article, two distinct integral equations for the pair correlation were derived, one treating both parts of the interaction approximately; the other one employing the repulsive reference system used in perturbation theory.
Journal ArticleDOI
Fluids with highly directional attractive forces. III. Multiple attraction sites
TL;DR: In this paper, the authors derived a reformulation of statistical thermodynamics for fluids of molecules which interact by highly directional attraction, which consists of a repulsive core and several sites of very short-ranged attraction.
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Equation of state for small, large, polydisperse, and associating molecules
Stanley H. Huang,Maciej Radosz +1 more