Langevin and Fokker-Planck Analyses of Inhibited Molecular Passing Processes in Nanoporous Materials.


Chi-Jen Wang

15:30:00 - 16:20:00

101 , Mathematics Research Center Building (ori. New Math. Bldg.)

Inhibited passing of reactant and product molecules within the linear pores of nanoporous catalytic materials strongly reduces reactivity. The dependence of the molecule passing propensity P on pore radius R is analyzed utilizing Langevin dynamics to account for solvent effects. We find that P~(R−Rc)^σ, where no passing for R≤Rc, with σ below the transition state theory value. The high-dimensional Fokker-Planck analysis facilitates an effective small-P approximation, and dimensional reduction enables utilization of conformal mapping ideas. We analyze passing for spherical molecules and also assess the effect of rotational degrees of freedom for elongated molecules.

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