The database “Gas Separation Properties of Glassy Polymers” (Topchiev Institute): Capabilities and prospects

Alentiev, A. Yu.; Yampolskii, Yu. P.; Ryzhikh, Victoria; Tsarev, D. A.

doi:10.1134/s0965544113080033

Cited by 33 publications

(16 citation statements)

References 15 publications

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“…The Database of amorphous glassy polymers collected in the Laboratory of membrane gas separation of the A.V. Topchiev Institute of Petrochemical Synthesis was used as a source for the learning and testing data sets of polymers' transport properties . Every record in the database is based on the results of a single series of experiments (either original or reported in the literature).…”

Section: Experimental Data Setmentioning

confidence: 99%

“…Otherwise an empiric regression

E_{p} = a_{p} + b_{p} \lg P

is built on the available experimental data to predict the activation energy for popular penetrant gases . Therefore, all regressions are built for solubility coefficients adjusted to the standard temperature 308 K. The Database also includes polymer density, activation energy of permeability E P , activation energy of diffusion E D , and other variables …”

Section: Experimental Data Setmentioning

confidence: 99%

“…The geometrical indices from Table 1 were calculated for each conformer of the oligomer molecule and normalized to the unit of volume (using experimental polymer densities explained in the section "Experimental Data Set"). 35 Then all ASA Molecular surface area accessible to penetrant gas molecules (Å 2 for gas, Å 2 mol/cm 3 for polymer molecules)…”

Section: Basic Geometrical Indicesmentioning

confidence: 99%

“…Topchiev Institute of Petrochemical Synthesis was used as a source for the learning and testing data sets of polymers' transport properties. 35 Every record in the database is based on the results of a single series of experiments (either original or reported in the literature). When complete isotherms are available, P, D, and S coefficients are extrapolated to zero pressure.…”

Section: Experimental Data Setmentioning

confidence: 99%

“…4 Therefore, all regressions are built for solubility coefficients adjusted to the standard temperature 308 K. The Database also includes polymer density, activation energy of permeability E P , activation energy of diffusion E D , and other variables. 35 Browsing the Database gave 525 observations on 64 linear glassy polymers of different classes and 19 different gases.…”

Section: Experimental Data Setmentioning

confidence: 99%

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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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Section: Experimental Data Setmentioning

confidence: 99%

“…Otherwise an empiric regression