Sorption of hydrocarbons and alcohols in addition-type poly(trimethyl silyl norbornene) and other high free volume glassy polymers. II: NELF model predictions

Galizia, Michele; Angelis, Maria Grazia De; Sarti, Giulio Cesare

doi:10.1016/j.memsci.2012.03.009

Cited by 49 publications

(117 citation statements)

References 31 publications

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“…Compared to other models for gas sorption in glassy polymers 15,16 , the NELF model exhibits remarkable predictive power 12,14,17,18,19,20 . This model requires, for the penetrant and the polymer, the same characteristic parameters as the corresponding equilibrium model, and it uses the same mixing rules to estimate properties of polymer-penetrant mixture 14 .…”

Section: Theoretical Backgroundmentioning

confidence: 97%

“…The polymer and penetrant characteristic lattice fluid parameters (i.e., * T , * p and *  ) can be obtained from the literature or directly estimated using thermodynamic data for the pure components 14 . Typically, the three scaling parameters for the polymer are obtained by fitting experimental pVT data in the rubbery region to the Sanchez-Lacombe equation of state 13 12 . In this study, we label the penetrant with subscript "1" and the polymer with subscript "2".…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…Thus, the solubility of such non-swelling penetrants can be predicted with just one fitting parameter, i.e., the polymer-penetrant interaction parameter, 12 k , which measures the departure of polymer-penetrant binary interaction from the geometric mixing rule, as predicted by Hildebrand's theory 21 . Since…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…When considering strongly sorbing penetrants, such as CO2 at high pressure or condensable vapors, changes in polymer density (i.e., swelling) due to sorption must be considered 12,18,22 .…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…Since these polymers have extremely high glass transition temperatures 6 , their thermodynamic properties in the rubbery region, which are usually exploited to estimate the lattice fluid parameters of polymers, are not experimentally accessible. To circumvent this challenge, the lattice fluid parameters of HAB-6FDA and its TR analogs were determined using the approach first reported by Galizia et al 12 , which requires only sorption data in the limit of infinite dilution.…”

Section: Introductionmentioning

confidence: 99%

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Nonequilibrium Lattice Fluid Modeling of Gas Solubility in HAB-6FDA Polyimide and Its Thermally Rearranged Analogues

et al. 2016

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For the first time, a theoretical analysis of gas sorption, based on the non-equilibrium lattice fluid (NELF) model, in chemically-imidized HAB-6FDA polyimide and its thermally rearranged analogs is presented. Due to the inaccessibility of pVT data in the rubbery region, the characteristic lattice fluid parameters of the polymers considered in this study were obtained from a collection of infinite dilution solubility data at multiple temperatures. Hydrogen, nitrogen and methane sorption isotherms at 35°C were fit to the NELF model using one adjustable parameter, i.e., the polymer-penetrant binary interaction parameter, 12 k . The optimal value of 12 k for each polymer-penetrant pair was used to predict hydrogen, nitrogen and methane sorption isotherms at other temperatures and at pressures up to 6 MPa. For carbon dioxide, a second adjustable parameter, the swelling coefficient, was introduced to account for sorption-induced matrix dilation. The ideal solubility-selectivity is also predicted for several gas pairs. The increase in gas sorption in thermally rearranged samples relative to their polyimide precursor is essentially due to entropic effects, i.e., to the increase in non-equilibrium fractional free volume during thermal rearrangement.

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Section: Theoretical Backgroundmentioning

confidence: 97%

Section: Theoretical Backgroundmentioning

confidence: 99%

Section: Theoretical Backgroundmentioning

confidence: 99%

“…When considering strongly sorbing penetrants, such as CO2 at high pressure or condensable vapors, changes in polymer density (i.e., swelling) due to sorption must be considered 12,18,22 .…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Nonequilibrium Lattice Fluid Modeling of Gas Solubility in HAB-6FDA Polyimide and Its Thermally Rearranged Analogues

et al. 2016

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A model to predict the solubility and permeability of gaseous penetrant in the glassy polymeric membrane at high pressure

Shoghl

Pazuki

Raisi

2021

J of Applied Polymer Sci

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In this work, the transport properties of gaseous penetrant through several dense glassy polymeric membranes are studied. The nonequilibrium lattice fluid (NELF) in conjunction with the modified Fick's law and dual mode sorption model was used to simulate the gas transport in glassy polymeric membranes. The approach is based on the sorption, diffusion, in which solubility is calculated based on the NELF model, and diffusion coefficient is obtained from the product thermodynamic coefficient and molecular mobility. The governing equation is solved by the finite element method using COMSOL multi‐physics software. The developed model for gas permeability of glassy polymeric membrane can be applied in a wide range of pressure and temperature. The comparison of the calculated permeability and solubility of gasses with the experimental data represented the ability of the developed model. Increasing feed gas temperature increases the gas permeability, while this variation leads to lower gas solubility in the glassy polymeric membranes. The effect of feed temperature and pressure on permeability and solubility is investigated, and the experimental data from literature are described by the developed model. A good prediction of the experimental data can be observed over the considered condition.

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A novel model to predict infinite dilution solubility coefficients in glassy polymers

Goubko

Miloserdov

Yampolskii

et al. 2016

J Polym Sci B Polym Phys

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Infinite dilution gas solubility coefficients in glassy polymers of diverse chemical structure are predicted on the basis of a simple computational model of short polymer chain conformations. In contrast to existing models that describe the infinite dilution solubility coefficient S of various gases in certain polymers or S for the particular gas in different polymers, our approach allows to deal with the broad variety of gases and glassy polymers of different structure. With the van der Waals volume, accessible surface area, and some derivative geometrical descriptors being the predicting variables, the multivariate linear regression on the testing set gives correlation 0.89 with the logarithm of the solubility coefficient for the considered classes of relatively low‐permeable polymers (the mean relative error of solubility coefficient S prediction is 68%). Regression accuracy can be improved up to correlation 0.95 and the mean relative error 39% when a separate regression is constructed for each penetrant gas. Implications are discussed to the analysis of solubility selectivity. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 228–244

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Sorption of hydrocarbons and alcohols in addition-type poly(trimethyl silyl norbornene) and other high free volume glassy polymers. II: NELF model predictions

Cited by 49 publications

References 31 publications

Nonequilibrium Lattice Fluid Modeling of Gas Solubility in HAB-6FDA Polyimide and Its Thermally Rearranged Analogues

Nonequilibrium Lattice Fluid Modeling of Gas Solubility in HAB-6FDA Polyimide and Its Thermally Rearranged Analogues

A model to predict the solubility and permeability of gaseous penetrant in the glassy polymeric membrane at high pressure

A novel model to predict infinite dilution solubility coefficients in glassy polymers

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