Multiscale Modelling of Transport and Reaction Processes in Mesoporous Materials

A methodology for computer representation of the structure of spatially complex multiphase media and for the modeling of reaction, transport, and structure - transformation processes in those media, is reviewed. The methodology is demonstrated via several examples including heterogeneous catalysis and morphogenesis of polymer particles. Modeling of reaction and transport processes in the washcoat of catalytic muffler is discussed in detail. Experimental methods of porous structure acquisition are listed, methods of representation of multiphase media are discussed and simulation results of micro/nano-scale concentration and temperature gradients in porous catalysts are described.

References

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