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Molecular Simulation of Gases in Porous Silicates

  • Phillip I. Pohl (a1) (a2) and Douglas M. Smith (a2) (a3)


In this work we generate computer models of zeolites, imogolite, and microporous silica and evaluate the pore structure of each. Our purpose is to contrast the diffusional aspects of gases in these different materials with respect to their application as gas separating membranes. The concepts of Knudsen, surface and micropore diffusion will be evaluated for each model. The advantage of modeling these materials and processes with available molecular techniques is clearly demonstrated by testing assumptions of highly regarded theories.



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