caa a22 4500 477127134 CHVBK 20180405111653.0 cr unu---uuuuu 170330e19971001xx s 000 0 eng 10.1023/A:1012156318612 doi (NATIONALLICENCE)springer-10.1023/A:1012156318612 Molecular Modeling of Polymers 16. Gaseous Diffusion in Polymers: A Quantitative Structure-Property Relationship (QSPR) Analysis [Elektronische Daten] [Hitesh Patel, John Tokarski, A. Hopfinger] Purpose. The purpose of this study was to identify the key physicochemical molecular properties of polymeric materials responsible for gaseous diffusion in the polymers. Methods. Quantitative structure-property relationships, QSPRs were constructed using a genetic algorithm on a training set of 16 polymers for which CO2, N2, O2 diffusion constants were measured. Nine physicochemical properties of each of the polymers were used in the trial basis set for QSPR model construction. The linear cross-correlation matrices were constructed and investigated for colinearity among the members of the training sets. Common water diffusion measures for a limited training set of six polymers was used to construct a 'semi-QSPR' model. Results. The bulk modulus of the polymer was overwhelmingly found to be the dominant physicochemical polymer property that governs CO2, N2 and O2 diffusion. Some secondary physicochemical properties controlling diffusion, including conformational entropy, were also identified as correlation descriptors. Very significant QSPR diffusion models were constructed for all three gases. Cohesive energy was identified as the main correlation physicochemical property with aqueous diffusion measures. Conclusions. The dominant role of polymer bulk modulus on gaseous diffusion makes it difficult to develop criteria for selective transport of gases through polymers. Moreover, high bulk moduli are predicted to be necessary for effective gas barrier materials. This property requirement may limit the processing and packaging features of the material. Aqueous diffusion in polymers may occur by a different mechanism than gaseous diffusion since bulk modulus does not correlate with aqueous diffusion, but rather cohesive energy of the polymer. Plenum Publishing Corporation, 1997 diffusion nationallicence polymers nationallicence gases nationallicence bulk modulus nationallicence QSPR nationallicence Patel Hitesh Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut Tokarski John Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut Hopfinger A. Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut Pharmaceutical Research Kluwer Academic Publishers-Plenum Publishers 14/10(1997-10-01), 1349-1354 0724-8741 14:10<1349 1997 14 11095 https://doi.org/10.1023/A:1012156318612 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1012156318612 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Patel Hitesh Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut NATIONALLICENCE 700 1- Tokarski John Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut NATIONALLICENCE 700 1- Hopfinger A. Laboratory of Molecular Modeling and Design, M/C 781, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, 60612-7231, Chicago, Illinois aut NATIONALLICENCE 773 0- Pharmaceutical Research Kluwer Academic Publishers-Plenum Publishers 14/10(1997-10-01), 1349-1354 0724-8741 14:10<1349 1997 14 11095 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer