Mean Field Treatment of Heterogeneous Steady State Kinetics
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Geva17CPL.pdf
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Author(s)
Geva, Nadav
Vaissier, Valerie
Shepherd, James J
Van Voorhis, Troy
Alternative Title
Mean field treatment of heterogeneous steady state kinetics
Date Issued
July 2017
Journal
Chemical Physics Letters
Publisher
Elsevier BV
Citation
Geva, Nadav et al. "Mean field treatment of heterogeneous steady state kinetics." Chemical Physics Letters, 685 (October 2017): 185-190.
Version
Original manuscript
Abstract
We propose a method to quickly compute steady state populations of species undergoing a set of chemical reactions whose rate constants are heterogeneous. Using an average environment in place of an explicit nearest neighbor configuration, we obtain a set of equations describing a single fluctuating active site in the presence of an averaged bath. We apply this Mean Field Steady State (MFSS) method to a model of H[supscript 2] production on a disordered surface for which the activation energy for the reaction varies from site to site. The MFSS populations quantitatively reproduce the KMC results across the range of rate parameters considered.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1016/j.cplett.2017.07.011
