LEADER 05610nam 22006974a 450 001 9910143746503321 005 20170815121104.0 010 $a1-280-45056-8 010 $a9786610450565 010 $a0-470-02903-X 010 $a0-470-02904-8 035 $a(CKB)1000000000356111 035 $a(EBL)258948 035 $a(OCoLC)76953648 035 $a(SSID)ssj0000199005 035 $a(PQKBManifestationID)11170761 035 $a(PQKBTitleCode)TC0000199005 035 $a(PQKBWorkID)10204469 035 $a(PQKB)11056440 035 $a(MiAaPQ)EBC258948 035 $a(EXLCZ)991000000000356111 100 $a20051128d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aMaterials science of membranes for gas and vapor separation$b[electronic resource] /$fedited by Yuri Yampolskii, Ingo Pinnau, Benny Freeman 210 $aChichester, England ;$aHoboken, NJ $cWiley$dc2006 215 $a1 online resource (467 p.) 300 $aDescription based upon print version of record. 311 $a0-470-85345-X 320 $aIncludes bibliographical references and index. 327 $aMaterials Science of Membranes for Gas and Vapor Separation; Contents; Contributors; Preface; 1 Transport of Gases and Vapors in Glassy and Rubbery Polymers; 1.1 Background and Phenomenology; 1.2 Effects of Gas and Polymer Properties on Transport Coefficients; 1.2.1 Effect of Gas Properties on Solubility and Diffusivity; 1.2.2 Effect of Polymer Properties on Transport Parameters; 1.3 Effect of Pressure on Transport Parameters; 1.3.1 Sorption; 1.3.2 Diffusion; 1.3.3 Permeability; 1.3.4 Selectivity; 1.4 Effect of Temperature on Transport Parameters; 1.5 Structure/Property Relations 327 $a1.5.1 Connector Groups1.5.2 CF3 and Other Fluorinated Moieties as Side-chains; 1.5.3 Polar and Hydrogen Bonding Side-chains; 1.5.4 Para versus Meta Linkages; 1.5.5 Cis/Trans Configuration; 1.6 Conclusions; References; 2 Principles of Molecular Simulation of Gas Transport in Polymers; 2.1 Introduction; 2.2 Generating Model Configurations for Amorphous Polymers; 2.2.1 Models and Force Fields; 2.2.2 Molecular Mechanics; 2.2.3 Molecular Dynamics; 2.2.4 Monte Carlo; 2.2.5 Coarse-graining Strategies; 2.2.6 Generating Glasses from Melts; 2.3 Validating Model Amorphous Polymer Configurations 327 $a2.3.1 Thermodynamic Properties2.3.2 Molecular Packing; 2.3.3 Segmental Dynamics; 2.3.4 Accessible Volume and its Distribution; 2.4 Prediction of Sorption Equilibria; 2.4.1 Sorption Thermodynamics; 2.4.2 Calculations of Low-pressure Sorption Thermodynamics; 2.4.3 Calculations of High-pressure Sorption Thermodynamics; 2.4.4 Ways to Overcome the Insertion Problem; 2.5 Prediction of Diffusivity; 2.5.1 Statistical Mechanics of Diffusion; 2.5.2 Self-diffusivities from Equilibrium Molecular Dynamics; 2.5.3 Diffusivities from Nonequilibrium Molecular Dynamics 327 $a2.5.4 Diffusion in Low-temperature Polymer Matrices as a Sequence of Infrequent Penetrant Jumps2.5.5 Gusev-Suter TST Method for Polymer Matrices Undergoing Isotropic 'Elastic' Motion; 2.5.6 Multidimensional TST Approach to Gas Diffusion in Glassy Polymers; 2.5.7 Anomalous Diffusion: Its Origins and Implications; 2.6 Conclusions and Outlook; Acknowledgements; References; 3 Molecular Simulation of Gas and Vapor Transport in HighlyPermeable Polymers; 3.1 Fundamentals of Membrane Transport; 3.1.1 Solubility; 3.1.2 Diffusivity; 3.1.3 Permeability; 3.1.4 Free Volume; 3.1.5 d-Spacing 327 $a3.1.6 Transport in Semicrystalline Polymers3.2 Computational Methods; 3.2.1 Solubility; 3.2.2 Diffusivity; 3.2.3 Free Volume; 3.2.4 d-Spacing; 3.2.5 Pair Correlation Functions; 3.2.6 Molecular Mobility; 3.2.7 Guidelines for Molecular Simulations; 3.3 Polymer Studies; 3.3.1 Polyetherimide; 3.3.2 Polysulfones; 3.3.3 Polycarbonates; 3.3.4 Poly(2,6-dimethyl-1,4-phenylene oxide); 3.3.5 Polyimides; 3.3.6 Polyphosphazenes; 3.3.7 Main-chain Silicon-containing Polymers; 3.3.8 Poly[1-(trimethylsilyl)-1-propyne]; 3.3.9 Amorphous Teflon; 3.4 Conclusions 327 $aAppendices: Primary Force Fields Used in the Simulation of Transportin Polymeric Systems 330 $aMaterials Science of Membranes for Gas and Vapor Separation is a one-stop reference for the latest advances in membrane-based separation and technology. Put together by an international team of contributors and academia, the book focuses on the advances in both theoretical and experimental materials science and engineering, as well as progress in membrane technology. Special attention is given to comparing polymer and inorganic/organic separation and other emerging applications such as sensors. This book aims to give a balanced treatment of the subject area, allowing the reader an exc 606 $aMembrane separation 606 $aGas separation membranes 606 $aPervaporation 606 $aPolymers$xTransport properties 608 $aElectronic books. 615 0$aMembrane separation. 615 0$aGas separation membranes. 615 0$aPervaporation. 615 0$aPolymers$xTransport properties. 676 $a660.2842 676 $a660/.2842 701 $aI?Ampol?skii?$b I?U. P$g(I?Urii? Pavlovich)$0856392 701 $aPinnau$b I$g(Ingo)$0953859 701 $aFreeman$b B. D$g(Benny D.)$0856391 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143746503321 996 $aMaterials science of membranes for gas and vapor separation$92156810 997 $aUNINA