RCTS Differential Equations Seminar

DATE2015-12-24 14:10-15:00


SPEAKER王棋仁 助理教授(School of Mathematics, Georgia Tech.

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

ABSTRACT Abstract: 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)^(-s), where no passing for R≤Rc, with s 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