A Perturbed Hard-Sphere-Chain Equation of State for Normal Fluids and Polymers

Song, Yuhua; Lambert, Stephen M.; Prausnitz, John M.

doi:10.1021/ie00028a037

Cited by 195 publications

(181 citation statements)

References 44 publications

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“…Previous efforts along these lines are reviewed by Danner and High (1993) and by Lambert et al (1995). Song et al (1994aSong et al ( , 1994bSong et al ( , 1994cSong et al ( , 1995 have developed a perturbed hard-sphere-chain (PHSC) equation of state for calculating phase equilibria in solutions containing polymers, copolymers, and solvents. For binary polymer solutions, the PHSC theory can reproduce all types of observed liquid-liquid phase diagrams, including upper or lower critical solution temperatures (UCST or LCST), or both, including closed partial-miscibility loops (Song et al, 1994c).…”

Section: Introductionmentioning

confidence: 99%

“…With some modifications , the PHSC theory correlates experimental liquidliquid equilibria of polymer-solvent and polymer-polymer systems, including spinodal and binodal curves and phase diagrams having a UCST, LCST, or both. In the PHSC theory, molecules are assumed to be attracting chains of spheres (segments) that are connected by covalent bonds (Song et al, 1994b). The total pressure, p, is given by P = Phard-sphere + Pchain-connectivity + PvdW-attraction where, Phard-sphere is due to hard-sphere repulsion; Pchain-connectivity is due to covalent bonds between hard spheres; and PvdW-attraction is due to attractive van der Waal force between nonbonded hard-spheres.…”

Section: Introductionmentioning

confidence: 99%

“…These molecular constants are obtained from readily available pure-component data for thermodynamic properties such as vapor pressures, densities, and compressibilities (Song et al, 1994b). Pure-component parameters for 77 solvents and for 22 polymers have been collected by Song et al (1995); these parameters were used here.…”

Section: Introductionmentioning

confidence: 99%

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Vapor−Liquid Equilibria for Solvent−Polymer Systems from a Perturbed Hard-Sphere-Chain Equation of State

Gupta

Prausnitz

1996

Ind. Eng. Chem. Res.

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Vapor−liquid equilibria (VLE) for solvent−polymer mixtures at modest pressures are obtained from a perturbed hard-sphere-chain equation of state. This equation of state is the sum of a hard-sphere-chain term as the reference system and a van der Waals attractive term as the perturbation. The reference equation follows from the Percus−Yevick integral theory coupled with chain connectivity as described by Chiew. The effect of specific interactions, such as hydrogen bonding, is introduced through the proposal of Veytsman based on the statistical distribution of hydrogen bonds between donor and acceptor sites suggested by molecular structure. Calculated and observed vapor−liquid equilibria are presented for nonpolar, polar, and hydrogen-bonding solvent + homopolymer systems. Pure-component parameters (number of segments per molecule, segment−segment energy, and segment diameter) are obtained from pure-component properties: liquid density and vapor pressure data for normal fluids and pressure−volume−temperature data for polymers. A binary energy interaction parameter must be obtained from limited VLE data for each binary system; this parameter appears to be independent of temperature and composition over a useful range. Theoretical correlations and predictions are in good agreement with experiment.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Vapor−Liquid Equilibria for Solvent−Polymer Systems from a Perturbed Hard-Sphere-Chain Equation of State

Gupta

Prausnitz

1996

Ind. Eng. Chem. Res.

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“…Experimental data of High Density Polyethylene (HDPE) in n-hexane were modeled using the following equations: Sanchez and Lacombe, Kleintjens and Koningsfeld [14] and the Perturbed Hard-Sphere-Chain (PHSC) [81]. The phenomena of interest include the LCST behavior and the liquid solvent, vapor solvent and polymer threephase equilibrium.…”

Section: Modeling Polymeric Systems Using the Sanchez And Lacombe Equmentioning

confidence: 99%

A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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“…In literature, there are several studies comparing the fitting accuracy of various models for PvT data of polymers [1][2][3][4][5][6][7] . These studies are focused mainly in the analysis of the fitting accuracy of the specific volume in the molten state, employing usually the method of least squares [2,3,6,[8][9][10][11][12][13][14][15][16][17][18][19][20] for the parameter estimation step. They showed that the theoretical equations based on cell-and-hole models and the Tait and the Hartmann-Haque (HH) empirical equations are those which provide more accurate fitting of the experimental data.…”

Section: Introductionmentioning

confidence: 99%

Analysis of equations of state for polymers

2015

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SbstractIn the literature there are several studies comparing the accuracy of various models in describing the PvT behavior of polymers. However, most of these studies do not provide information about the quality of the estimated parameters or the sensitivity of the prediction of thermodynamic properties to the parameters of the equations. Furthermore, there are few studies exploring the prediction of thermal expansion and compression coefficients. Based on these observations, the objective of this study is to deepen the analysis of Tait, HH (Hartmann-Haque), MCM (modified cell model) and SHT (simplified hole theory) equations of state in predicting the PvT behavior of polymers, for both molten and solid states. The results showed that all equations of state provide an adequate description of the PvT behavior in the molten state, with low standard deviations in the estimation of parameters, adequate sensitivity of their parameters and plausible prediction of specific volume, thermal expansion and isothermal compression coefficients. In the solid state the Tait equation exhibited similar performance to the molten state, while HH showed satisfactory results for amorphous polymers and difficulty in adjusting the PvT curve for semicrystalline polymers.

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A Perturbed Hard-Sphere-Chain Equation of State for Normal Fluids and Polymers

Cited by 195 publications

References 44 publications

Vapor−Liquid Equilibria for Solvent−Polymer Systems from a Perturbed Hard-Sphere-Chain Equation of State

Vapor−Liquid Equilibria for Solvent−Polymer Systems from a Perturbed Hard-Sphere-Chain Equation of State

A Survey of Equations of State for Polymers

Analysis of equations of state for polymers

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