Dry Glass Reference Perturbation Theory Predictions of the Temperature and Pressure Dependent Separations of Complex Liquid Mixtures Using SBAD-1 Glassy Polymer Membranes

Marshall, Bennett D.; Li, Wenjun; Lively, Ryan P.

doi:10.3390/membranes12070705

Cited by 7 publications

(6 citation statements)

References 26 publications

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“…Recent work on the thermodynamics of crude oil permeation highlight that the temperature effect has only moderate effects on the fluxes of individual molecules. 24 Another source of error in the model is the cohort diffusion assumption.…”

Section: Fractionations Of Real Crude Oils By Polymer Membranes and V...mentioning

confidence: 99%

Data-driven predictions of complex mixture permeation in polymer membranes

Lee

Chen

Nistane

et al. 2023

Preprint

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Membrane-based organic solvent separations are rapidly emerging as a promising class of technologies for enhancing the energy efficiency of existing separation and purification systems. Polymeric membranes have shown promise in the fractionation or splitting of complex mixtures of organic molecules such as crude oil. Determining the separation performance of a polymer membrane when challenged with a complex mixture has thus far occurred in an ad hoc manner, and methods to predict the performance based on mixture composition and polymer chemistry are unavailable thus far. Here, we combine physics-informed machine learning algorithms and mass transport simulations to create an integrated predictive model for the separation of complex mixtures containing up to 400 components via any arbitrary linear polymer membrane. We experimentally demonstrate the effectiveness of the model by predicting the separation of two crude oils within 6-7 % of the measurements. Integration of ML predictors of key sorption and transport properties of molecules with transport simulators constitutes a radical departure from traditional approaches and will open new avenues for the rapid screening of polymer membranes prior to physical experimentation for the separation of complex liquid mixtures.

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Section: Fractionations Of Real Crude Oils By Polymer Membranes and V...mentioning

confidence: 99%

Data-driven predictions of complex mixture permeation in polymer membranes

Lee

Chen

Nistane

et al. 2023

Preprint

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“…In addition to pure vapor sorption, DGRPT was shown to accurately predict the multicomponent vapor sorption of the plasticizing mixture methanol/dimethyl carbonate (DMC) in both PTMSP and PIM-1 . Further, DGRPT has been applied as the solubility basis for models of complex liquid phase separations with glassy polymer membranes, including alcohol/water mixtures as well as complex hydrocarbon mixtures including petroleum.…”

Section: Modelmentioning

confidence: 99%

“…For this reason, DGRPT can be applied within diffusion models for OSRO separations. DGRPT has been successfully applied to model OSRO separations of complex hydrocarbon mixtures, including petroleum. , In addition, DGRPT has been applied to predict pervaporation of polar liquid mixtures with PIM-1 membranes, and OSRO separations of polar liquid mixtures with Matrimid …”

Section: Introductionmentioning

confidence: 99%

“…DGRPT has been successfully applied to model OSRO separations of complex hydrocarbon mixtures, including petroleum. 8,9 In addition, DGRPT has been applied to predict pervaporation of polar liquid mixtures with PIM-1 membranes, 10 and OSRO separations of polar liquid mixtures with Matrimid. 8 Though highly successful in many cases, we have found that DGRPT may lose accuracy for gas sorption isotherms which depend linearly on guest species partial pressure.…”

Section: Introductionmentioning

confidence: 99%

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Modified Dry Glass Reference Perturbation Theory for Linear Sorption in Dense Glassy Polymers

Marshall

2023

Ind. Eng. Chem. Res.

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Multicomponent solubility predictions in glassy polymers are of profound importance in the modeling of membrane-based separations of complex mixtures. The dry glass reference perturbation theory (DGRPT) closure of the nonequilibrium thermodynamics of glassy polymers (NETGP) has been shown to provide an accurate methodology to predict these solubilities. In this work, we study the application of DGRPT to gas sorption in dense polymers with linear pressure dependence. It is shown that DGRPT loses accuracy in these cases. A simple modification to DGRPT is introduced, which allows for the accurate representation of linear isotherms.

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“…15 Numerous calculations and comparisons with experimental data of the results from DGRPT, provided in recent publications, prove that the empirical thermodynamic approach used by Lively and co-workers captures several characteristics of the phenomenon underlying the swelling of a polymeric mixture below the glass transition temperature. 16 On the other hand, it should be noted that most examples discussed through the application of the DGRPT model refer to the case of "superglassy polymers", corresponding to materials whose extremely high glass transition prevents the possibility to directly measure pure polymer equilibrium volumetric properties for the tuning of EoS parameters. In the application of the DGRPT model, then, all equilibrium and nonequilibrium parameters are typically retrieved from the best fit of pseudoequilibrium solubility data, at both low and high pressure.…”

Section: Introductionmentioning

confidence: 99%

pVT Data Analysis for the Prediction of Vapor Sorption in Glassy Polymers through the Nonequilibrium PC-SAFT Model

Doghieri

2024

J. Chem. Eng. Data

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The first implementation is presented for the Restrained Swelling (RS) version of the Nonequilibrium Thermodynamics for Glassy Polymers (NET-GP) approach, which counts on the PC-SAFT EoS to express the equilibrium properties of polymer-solute mixtures. Examples for application of the resulting model (NE-RS) PC-SAFT to the prediction of gas and vapor solubility in conventional glassy polymers are first discussed. Emphasis is put on the role of pVT properties for pure polymer species, as measured at both melt and glass conditions. The first application is then presented for the NE-RS approach to the analysis of gas and vapor solubility data in a polymer with intrinsic microporosity, for which pVT data in the melt phase cannot be measure and reliable values for the volumetric properties at glassy conditions are not available. In the latter analysis, both kinds of pVT properties are eventually retrieved from the best fit of the selected solubility data and the result for the polymer pVT characteristics are finally compared with those recently presented in the literature as obtained after the use of "Dry Glass Reference Perturbation Theory" (DGRPT), within the same NET-GP approach.

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Dry Glass Reference Perturbation Theory Predictions of the Temperature and Pressure Dependent Separations of Complex Liquid Mixtures Using SBAD-1 Glassy Polymer Membranes

Cited by 7 publications

References 26 publications

Data-driven predictions of complex mixture permeation in polymer membranes

Data-driven predictions of complex mixture permeation in polymer membranes

Modified Dry Glass Reference Perturbation Theory for Linear Sorption in Dense Glassy Polymers

pVT Data Analysis for the Prediction of Vapor Sorption in Glassy Polymers through the Nonequilibrium PC-SAFT Model

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