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Microkinetic models and dynamic Monte Carlo simulations of nonuniform catalytic systems
Author(s) -
Dooling David J.,
Broadbelt Linda J.
Publication year - 2001
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690470525
Subject(s) - monte carlo method , kinetic monte carlo , statistical physics , monte carlo molecular modeling , catalysis , dynamic monte carlo method , chemistry , computer science , biochemical engineering , physics , mathematics , markov chain monte carlo , engineering , biochemistry , statistics
The combined insight gained from laboratory and computational experiments has historically provided detailed information about the complex interactions present in many heterogeneous catalytic systems. Although this information has been effectively used to interpret and explain experimental observations, it unfortunately has not, in general, been incorporated into kinetic models of the reacting systems. In particular, catalytic nonuniformity is one such phenomenon which is often ignored when kinetic models are constructed despite there being much experimental and computational evidence indicating its presence. Catalytic nonuniformity has been therefore incorporated into both microkinetic models and dynamic Monte Carlo simulations of catalytic reacting systems, and the performance and applicability of each solution method has been investigated for several model systems exhibiting different causes of nonuniform behavior.