Revisiting the treatment of cross-association interactions in oxygenate mixtures with the polar PC-SAFT equation of state

Marshall, Bennett D.; Bokis, Constantinos P.

doi:10.1016/j.fluid.2020.112867

Cited by 11 publications

(17 citation statements)

References 127 publications

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“…The pure component PC-SAFT parameters for each VC species used in this study are given in Table . These parameters were extracted from our internal database, which has been the subject of several recent publications. ,− Nonpolar species are described by the three parameters m , σ, and ε, which were obtained using the standard methodology of fitting to vapor pressure and liquid density data over a wide temperature range. Polar species are also described by the fourth parameter α p .…”

Section: Equilibrium Equation Of Statementioning

confidence: 99%

“…Finally, dimethyl carbonate is allowed to receive hydrogen bonds at the carbonyl oxygen, n a = 2, but cannot donate hydrogen bonds, n d = 0. The hydrogen bonding parameters for the carbonyl oxygen in dimethyl carbonate were obtained through the approach of Marshall and Bokis …”

Section: Equilibrium Equation Of Statementioning

confidence: 99%

“…The hydrogen bonding parameters for the carbonyl oxygen in dimethyl carbonate were obtained through the approach of Marshall and Bokis. 28 In PC-SAFT applications to rubbery polymers, 29 the polymer PC-SAFT parameters m, σ, and ε are often adjusted to a combination of polymer density data and phase behavior with VC species. In this work, we will encounter two cases.…”

Section: Equilibrium Equation Of Statementioning

confidence: 99%

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Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers

Marshall

Mathias

Lively

et al. 2021

Ind. Eng. Chem. Res.

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The nonequilibrium thermodynamics of glassy polymer (NETGP) theory provides a formalism to calculate solubilities of volatile species in glassy polymers using equilibrium free energies. The classic NETGP approach of Sarti and Doghieri assumes that the glassy polymer density of a solvent swollen polymer is known a priori. In the modified approach developed in this work, this density is calculated self-consistently. The self-consistent calculation of the swollen polymer density has profound implications on both the theoretical and practical aspects of the theory. This is accomplished by means of a new class of perturbation theory, which assumes that the sorption of volatile species in a glassy polymer can be treated as a perturbation to a dry polymer reference state. The new approach is then validated against sorption data in several glassy polymers.

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Section: Equilibrium Equation Of Statementioning

confidence: 99%

Section: Equilibrium Equation Of Statementioning

confidence: 99%

Section: Equilibrium Equation Of Statementioning

confidence: 99%

See 1 more Smart Citation

Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers

Marshall

Mathias

Lively

et al. 2021

Ind. Eng. Chem. Res.

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“…In a series of recent papers − we developed a general strategy on the parametrization of a wide range of functional classes of molecules, including petroleum pseudocomponents, in order to maximize the predictability of the polar PC-SAFT equation of state in the context of a commercial thermodynamics package. All molecules used in this work were parametrized on this basis.…”

Section: Solubility Parameters From Pc-saftmentioning

confidence: 99%

“…Table gives a list of pure component parameters for the species in which we calculate mixture (binary and ternary) solubility parameters. Refer to the original references − for further details.…”

Section: Solubility Parameters From Pc-saftmentioning

confidence: 99%

Mixture Solubility Parameters from Experimental Data and Perturbed-Chain Statistical Associating Fluid Theory

Vella

Marshall

2020

J. Chem. Eng. Data

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The solubility parameter is frequently used to screen potential solvents for a variety of applications. Solubility parameters for pure components are well documented; however, solvents used in industrial settings are usually mixtures. In this work, the mixture solubility parameter is defined in terms of experimentally measured properties. Mixture solubility parameters calculated from experiments are compared to two different methodologies: calculations using an ideal mixture assumption and calculations using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state. It is shown that for a wide range of mixtures, the ideal mixture assumption and PC-SAFT calculations both give good agreement with experimental mixture solubility parameters. The agreement of the ideal mixture calculations with experiment does not signify these mixtures are ideal. This occurs becausefor these particular systems. Chloroform/ketone systems present a case for which the ideal mixture assumption cannot predict the experimental mixture solubility parameters, while PC-SAFT calculations yield good agreement. Finally, the natural ability of the PC-SAFT approach to calculate Hansen partial solubility parameters due to the appropriate partitioning of energetic degrees of freedom is briefly discussed.

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An efficient polar cubic equation of state for predictive modeling of phase behavior and critical phenomena of mixtures

Abutaqiya,

Marshall

2024

AIChE Journal

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A polar cubic equation of state (EOS) is developed by incorporating the dipolar theory of Jog and Chapman into the Soave‐Redlich‐Kwong (SRK) EOS. We propose simplifying assumptions in the dipolar term of Jog and Chapman to reduce the double and triple sums in the theory to single sums. The simplified version of the dipolar theory can significantly improve computational speed and can be used with either Cubic EOS or SAFT‐based EOS. The proposed model, which we call Simplified Polar SRK (SP‐SRK), is parametrized in a similar fashion to classical cubic EOS to exactly reproduce , and will self‐consistently reduce to the base SRK EOS in the absence of polar interactions. Binary VLE data with a non‐polar reference hydrocarbon is used to extract the polarity of the respective functional group. The model shows superior performance in capturing the phase behavior of polar mixtures compared to the base SRK.

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Revisiting the treatment of cross-association interactions in oxygenate mixtures with the polar PC-SAFT equation of state

Cited by 11 publications

References 127 publications

Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers

Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers

Mixture Solubility Parameters from Experimental Data and Perturbed-Chain Statistical Associating Fluid Theory

An efficient polar cubic equation of state for predictive modeling of phase behavior and critical phenomena of mixtures

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