Influence of Surface Groups on the Diffusion of Gases in MCM-41: A Molecular Dynamics Study

摘要: The diffusion of binary mixtures CO2 and N2 in a series functionalized MCM-41 materials was studied using molecular dynamics (MD) simulations. Transport coefficients were obtained order to assess the effect surface functionalization with organic groups. Unmodified found be transport selective for N2. spatial distribution two coadsorbed species showed that molecules permeated faster occupied central pore region greater extent than molecules. have much lower permeability due stronger interactions tendency become trapped nooks amorphous wall. This not reproduced when more simplistic model smooth demonstrating importance realistic model. Larger aminophenyl groups significantly reduce selectivity decrease flux an increase CO2. We explain ...