Campus Units

Chemistry, Mathematics, Physics and Astronomy, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

5-20-2016

Journal or Book Title

Physical Review E

Volume

93

Issue

5

First Page

052137-1

Last Page

052137-12

DOI

10.1103/PhysRevE.93.052137

Abstract

Statistical mechanical modeling is developed to describe a catalytic conversion reaction A→Bc or Bt with concentration-dependent selectivity of the products, Bc or Bt, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Furthermore, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.

Comments

This is an article from Physical Review E 93 (2016): 052137-1, doi: 10.1103/PhysRevE.93.052137. Posted with permission.

Copyright Owner

American Physical Society

Language

en

File Format

application/pdf

Share

COinS