Thermodynamic Perturbation Theory for Associating Molecules

Marshall, Bennett D.; Chapman, Walter G.

doi:10.1002/9781119165156.ch1

Cited by 5 publications

(18 citation statements)

References 109 publications

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“…To move beyond the single functional group limitation, researchers have found that the segment-based approach of SAFT ,, and later dipolar chain theory − , are particularly useful in predicting the phase behavior of molecules with multiple hydrogen bonding functional groups and for molecules with multiple polar sites. In cases when cooperative effects due to geometric factors or due to variations in association energies affect fluid properties, correlations between these functional groups must be included in the theory. , …”

Section: Activity Coefficients At Low Concentrations and Idacsmentioning

confidence: 99%

“…Current SAFT models do not explicitly account for intramolecular association. Most current SAFT models do not explicitly account for intramolecular association or ring formation, but extensions to include intramolecular association or ring formation are available. ,− …”

Section: Activity Coefficients At Low Concentrations and Idacsmentioning

confidence: 99%

“…These focus mainly on physical-chemical association theories. More recent work is based on Wertheim’s first-order thermodynamic perturbation theory (TPT1) − and its extension, simplification, and implementation by Chapman and co-workers. − Association effects can also be represented in activity models through quasichemical theory, as demonstrated by Barker, Veytsman, and Panioyotou et al Association models have been reviewed by several authors, including Elliott et al, Marshall and Chapman, Zmpitas and Gross, Gubbins, McCabe and Galindo, Kontogeorgis and Folas, and Tan et al Although association models are often written in the form of an equation of state (EOS), they can also be formulated as activity coefficient models. Association models can be applied as easily as more traditional models while providing improved capabilities for correlation and extrapolation.…”

Section: Introductionmentioning

confidence: 99%

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Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

Lira

Elliott

Gupta

et al. 2022

Ind. Eng. Chem. Res.

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Association and complex formation are the most important contributors to nonidealities in modeling phase equilibria. Models based on Wertheim's association theory are reviewed in the context of current industrial practice, showing great promise in resolving many of the shortcomings of the currently available models. Several pitfalls of common models are highlighted, showing the advantages of association theory. Infinite dilution activity coefficients can provide valuable insights into the liquid phase nonidealities. Trends for various mixture classifications are tabulated and explained simply in terms of "differences in molecular association". The need for a systematic procedure to characterize association parameters is cited as the most important barrier to broader implementation of these models. Improper characterizations can undermine the advantages of association theory, possibly confusing whether it offers any advantage. Resolving these issues will improve traditional small molecule phase equilibrium modeling and many other applications as well.

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Section: Activity Coefficients At Low Concentrations and Idacsmentioning

confidence: 99%

Section: Activity Coefficients At Low Concentrations and Idacsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

Lira

Elliott

Gupta

et al. 2022

Ind. Eng. Chem. Res.

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“…Taken together, Eqs. ( 38), (40), and (42) comprise a system of nonlinear equations that can be numerically solved to obtain all X (i) α , with Eq. (37) giving the free energy; in practice, this may be challenging for certain parameter values.…”

Section: Double-bond Associationmentioning

confidence: 99%

“…In Section II, we review the fundamentals of Wertheim's theory, which we hope will serve as a pedagogical reference complementary to and expanding on excellent recent reviews. 40,41 In Section III, we derive the new theory for double bonding between multiple components with multiple sites. We apply the theory to the colloid-linker mixture in Section IV before summarizing in Section V.…”

Section: Introductionmentioning

confidence: 99%

Wertheim's thermodynamic perturbation theory with double-bond association and its application to colloid-linker mixtures

Howard,

Sherman,

Milliron

et al. 2020

Preprint

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We extend Wertheim's thermodynamic perturbation theory to derive the association free energy of a multicomponent mixture for which double bonds can form between any two pairs of the molecules' arbitrary number of bonding sites. This generalization reduces in limiting cases to prior theories that restrict double bonding to at most one pair of sites per molecule. We apply the new theory to an associating mixture of colloidal particles ("colloids") and flexible chain molecules ("linkers"). The linkers have two functional end groups, each of which may bond to one of several sites on the colloids. Due to their flexibility, a significant fraction of linkers can "loop" with both ends bonding to sites on the same colloid instead of bridging sites on different colloids. We use the theory to show that the fraction of linkers in loops depends sensitively on the linker end-to-end distance relative to the colloid bonding-site distance, which suggests strategies for mitigating the loop formation that may otherwise hinder linker-mediated colloidal assembly.

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Detailed pedagogical review and analysis of Wertheim's thermodynamic perturbation theory

Zmpitas

Groß

2016

Fluid Phase Equilibria

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Thermodynamic Perturbation Theory for Associating Molecules

Cited by 5 publications

References 109 publications

Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

Wertheim's thermodynamic perturbation theory with double-bond association and its application to colloid-linker mixtures

Detailed pedagogical review and analysis of Wertheim's thermodynamic perturbation theory

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