Langevin and fOkker-Planck analyses of inhibited molecular passing processes controlling transport and reactivity in nanoporous materials

• Published in: Physical review letters Vol. 113; no. 3; p. 038301
• Main Authors: Wang, Chi-Jen, Ackerman, David M, Slowing, Igor I, Evans, James W
• Format: Journal Article
• Language: English
• Published: United States 18.07.2014
• Subjects: Diffusion; Models, Chemical; Nanopores

Inhibited passing of reactant and product molecules within the linear pores of nanoporous catalytic materials strongly reduces reactivity. The dependence of the passing propensity P on pore radius R is analyzed utilizing Langevin dynamics to account for solvent effects. We find that P ∼ (R-R(c))(σ),...