Molecular Dynamics Simulation of the Transport of Small Molecules Across a Polymer Membrane
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.
KeywordsMolecular Dynamic Polymer Membrane Thermodynamic Force Thermodynamic Integration Velocity Autocorrelation Function
Unable to display preview. Download preview PDF.
- 3.M. Doi and S.F. Edwards, The Theory of Polymer Dynamics, Clarendon, Oxford 1986Google Scholar
- 4.M.P. Allen and D.J. Tildesley, Computer Simulation of liquids, Clarendon, Oxford 1987Google Scholar
- 5.C.R.A. Catlow, S.C. Parker and M.P. Allen ed., Computer Modeling of Fluid Polymers and Solids, Kluwer Academic Publishers, Dordrecht, The Netherlands 1989Google Scholar
- W.F. van Gunsteren and H.J.C. Berendsen, Angew. Chemie., to be publishedGoogle Scholar