Physics and Astronomy, Mathematics, Ames Laboratory
Journal or Book Title
Traditional mean-field rate equations of chemical kinetics for spatially uniform systems1−3 and the corresponding reaction−diffusion equations describing spatial heterogeneity4−6 have proved immensely useful in elucidating catalytic processes. However, it is well-recognized that standard mean-field rate expressions neglect spatial correlations in the reactant and/or product distribution. It is less well appreciated that the standard treatment of diffusion is generally applicable only at low concentrations and in unrestricted environments.
American Chemical Society
Liu, Da-Jiang; Garcia, Andrés; Wang, Jing; Ackerman, David M.; Wang, Chi-Jen; and Evans, James W., "Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction–Diffusion Processes: 1D Nanoporous and 2D Surface Systems" (2015). Physics and Astronomy Publications. 176.