A simple equation of state for non-spherical and associating molecules

Elliott, J. Richard; Suresh, S. J.; Donohue, Marc D.

doi:10.1021/ie00103a057

Cited by 163 publications

(164 citation statements)

References 16 publications

Supporting

Mentioning

163

Contrasting

Order By: Relevance

“…Many methods exist, but their extrapolations to very long chains differ significantly. Probably the best of them is based on theoretical concepts that provide a limit for these properties for infinite chain length (Elliott et al, 1990).…”

Section: Figure 12mentioning

confidence: 99%

Application to Petroleum Engineering of Statistical Thermodynamics – Based Equations of State

Hemptine¹,

Mougin²,

Barreau³

et al. 2006

Oil & Gas Science and Technology - Rev. IFP

View full text Add to dashboard Cite

Résumé -Application des équations d'état basées sur la statistique thermodynamique, aux besoins pétroliers -L'utilité des équations d'état cubiques pour l'ingénieur pétrolier a été démontrée depuis de nombreuses années. Leur pouvoir prédictif reste cependant limité. De nouvelles équations d'état, basées sur des principes de mécanique statistique, ont été développées depuis environ 15 ans, et leur maturité est telle qu'elles sont maintenant de plus en plus utilisées par l'ingénieur. Dans cette publication, nous nous concentrerons essentiellement sur les équations qui ont pour base la théorie de Wertheim. Nous aborderons trois thèmes : Les mélanges associatifs tels l'eau et les alcools en présence d'hydrocarbures ont toujours représenté un défi majeur pour les équations d'état. Nous démontrons ici que l'équation CPA (SRK avec un terme associatif), tout en conservant les caractéristiques de la cubique pour les molécules non-associatives, améliore significativement le pouvoir prédictif de ces équations pour les mélanges contenant de l'eau, du méthanol et des hydrocarbures. La signification physique des paramètres de l'équation SAFT rend possible l'élaboration d'une méthode de contribution de groupe pour la détermination des paramètres de cette équation. En utilisant cette approche, il est possible de prédire les tensions de vapeur et les volumes liquide des molécules lourdes avec une précision remarquable. Nous montrons cela sur les n-alcanes, les n-alcools et les 1-oléfines, ainsi que pour les isomères méthyls des alcanes. Finalement, nous présenterons les prédictions d'équilibres liquide-vapeur de mélanges non-idéaux, obtenu par l'équation SAFT en incluant des termes polaires. Nous montrons ainsi clairement l'effet du quadrupole pour les mélanges aromatique-non-aromatique. Le fait de tenir compte ou non des interactions dipole-dipole permet de différencier le comportement des isomères cis-et trans oléfiniques. Abstract

show abstract

Section: Figure 12mentioning

confidence: 99%

Application to Petroleum Engineering of Statistical Thermodynamics – Based Equations of State

Hemptine¹,

Mougin²,

Barreau³

et al. 2006

Oil & Gas Science and Technology - Rev. IFP

View full text Add to dashboard Cite

show abstract

“…The van der Waals partition function for chain-like molecules of Donohue and Prausnitz [10] is used in developing the equation. Each molecular segment is considered as a hard sphere with its free volume adopted from the expression given by Elliott and coworkers [11]. A square-well potential is used to …”

Section: Modification Of the Pgr Equation Of Statementioning

confidence: 99%

“…To simplify the form of the EOS, Elliott and coworkers [11] proposed an empirical expression for hard spheres given in Equation (5). We have adopted the Elliott expression although it is not as accurate in reproducing the molecular dynamics repulsive compressibilities of Erpenbeck and Wood [12].…”

Section: The Repulsive Termmentioning

confidence: 99%

“…The attractive term of the generalized cubic EOS such as SRK equation under-predicts compressibility factors compared to molecular simulation results [2,11]. Accordingly, an additional term was proposed to eliminate one of the deficiencies of the cubic EOS attractive …”

Section: Modification Of the Attractive Termmentioning

confidence: 99%

“…The PGR equation of state was derived from the generalized van der Waals partition function for chain-like molecules proposed by Donohue and Prausnitz [10]. The equation has a simple repulsive term proposed by Elliott and coworkers [11] and an augmented generalized cubic equation attractive term. A correction term was added to the attractive term of the generalized cubic equation to improve its under-predicted fluid compressibility factors.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Phase Behavior of Light Gases in Hydrocarbon and Aqueous Solvents

Gasem¹,

Robinson²

1998

View full text Add to dashboard Cite

Under previous support from the Department of Energy, an experimental facility has been established and operated to measure valuable vapor-liquid equilibrium data for systems of interest in the production and processing of coal fluids. To facilitate the development and testing of models for prediction of the phase behavior for such systems, we have acquired substantial amounts of data on the equilibrium phase compositions for binary mixtures of heavy hydrocarbon solvents with a variety of supercritical solutes, including hydrogen, methane, ethane, carbon monoxide, and carbon dioxide.The present project focuses on measuring the phase behavior of light gases and water in Fischer-Tropsch (F-T) type solvents at conditions encountered in indirect liquefaction processes and evaluating and developing theoretically-based correlating frameworks to predict the phase behavior of such systems. Specific goals of the proposed work include (a) developing a state-ofthe-art experimental facility to permit highly accurate measurements of equilibrium phase compositions (solubilities) of challenging F-T systems, (b) measuring these properties for systematically-selected binary, ternary and molten F-T wax mixtures to provide critically needed input data for correlation development, (c) developing and testing models suitable for describing the phase behavior of such mixtures, and (d) presenting the modeling results in generalized, practical formats suitable for use in process engineering calculations.During the present period, the Park-Gasem-Robinson (PGR) equation of state (EOS) has been modified to improve its volumetric and equilibrium predictions. Specifically, the attractive term of the PGR equation was modified to enhance the flexibility of the model, and a new expression was developed for the temperature dependence of the attractive term in this segmentsegment interaction model.The predictive capability of the modified PGR EOS for vapor pressure, and saturated liquid and vapor densities was evaluated for selected normal paraffins, normal alkenes, cycloparaffins, light aromatics, argon, carbon dioxide and water. The generalized EOS constants and substance-specific characteristic parameters in the modified PGR EOS were obtained from the pure component vapor pressures, and saturated liquid and vapor molar volumes. The calculated phase properties were compared to those of the Peng-Robinson (PR), the simplified-perturbedhard-chain theory (SPHCT) and the original PGR equations. Generally, the performance of the proposed EOS was better than the PR, SPHCT and original PGR equations in predicting the pure fluid properties (%AAD of 1.3, 2.8 and 3.7 for vapor pressure, saturated liquid and vapor densities, respectively).A manuscript we have prepared for publication is attached in lieu of detailed technical information. EXECUTIVE SUMMARYThe Park-Gasem-Robinson (PGR) equation of state (EOS) has been modified to improve its volumetric and equilibrium predictions. Specifically, the attractive term of the PGR equation was modified to...

show abstract

Association Theories and Models: The Role of Spectroscopy

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

View full text Add to dashboard Cite

A simple equation of state for non-spherical and associating molecules

Cited by 163 publications

References 16 publications

Application to Petroleum Engineering of Statistical Thermodynamics – Based Equations of State

Application to Petroleum Engineering of Statistical Thermodynamics – Based Equations of State

Phase Behavior of Light Gases in Hydrocarbon and Aqueous Solvents

Association Theories and Models: The Role of Spectroscopy

Contact Info

Product

Resources

About