Chapter 3. Molecular Simulation of Gas and Vapor Transport in Highly Permeable Polymers

  1. Yuri Yampolskii2,
  2. Ingo Pinnau3 and
  3. Benny Freeman4
  1. Joel R. Fried

Published Online: 26 JUN 2006

DOI: 10.1002/047002903X.ch3

Materials Science of Membranes for Gas and Vapor Separation

Materials Science of Membranes for Gas and Vapor Separation

How to Cite

Fried, J. R. (2006) Molecular Simulation of Gas and Vapor Transport in Highly Permeable Polymers, in Materials Science of Membranes for Gas and Vapor Separation (eds Y. Yampolskii, I. Pinnau and B. Freeman), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/047002903X.ch3

Editor Information

  1. 2

    A. V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 29 Leninsky Prospekt, Moscow 117912, The Russian Federation

  2. 3

    Membrane Technology and Research, Inc., 1360 Willow Road, Suite 103, Menlo Park, CA 94025, USA

  3. 4

    Department of Chemical Engineering, Center for Energy and Environmental Resources, Building 133, The University of Texas at Austin, 10100 Burnet Road, Austin, TX 78758, USA

Author Information

  1. Center for Computer-Aided Molecular Design and the Polymer Research Center, Department of Chemical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221-0012, USA

Publication History

  1. Published Online: 26 JUN 2006
  2. Published Print: 2 JUN 2006

ISBN Information

Print ISBN: 9780470853450

Online ISBN: 9780470029039

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Keywords:

  • membrane transport fundamentals;
  • gas and vapor transport molecular simulation;
  • fractional free volume;
  • computational methods;
  • gas sorption isotherms and Grand Canonical Monte Carlo (GCMC) method;
  • polymer studies;
  • equilibrium molecular dynamics method - Class II force fields;
  • COMPASS (COndensed-phase optimized Molecular Potentials for Atomistic Simulation Studies);
  • transition state theory (TST) method

Summary

This chapter contains sections titled:

  • Fundamentals of Membrane Transport

  • Computational Methods

  • Polymer Studies

  • Conclusions

  • Appendices: Primary Force Fields Used in the Simulation of Transport in Polymeric Systems

  • References