Molecular Dynamics Simulation of the Transport of Small Molecules Across a Polymer Membrane

  • R. M. Sok
  • H. J. C. Berendsen
  • W. F. van Gunsteren
Part of the NATO ASI Series book series (NSSB, volume 258)


The diffusion of small molecules (such as H2, N2, O2, CH4, CO2, H2O etc.) through polymer solid membranes has been studied extensively in the past decades, mainly because of the large number of industrial applications in which this process plays a major role. These include protective coatings, electronic and biomedical devices, packing materials and selective separation of gaseous and liquid mixtures.


Molecular Dynamic Polymer Membrane Thermodynamic Force Thermodynamic Integration Velocity Autocorrelation Function 


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Copyright information

© Plenum Press, New York 1991

Authors and Affiliations

  • R. M. Sok
    • 1
  • H. J. C. Berendsen
    • 1
  • W. F. van Gunsteren
    • 1
  1. 1.Laboratory of Physical ChemistryUniversity of GroningenGroningenThe Netherlands

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