Premium
Monte‐Carlo model for the hydrogenation of alkenes on metal catalyst
Author(s) -
Duca Dario,
Baranyai Péter,
Vidóczy Tamás
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199803)19:4<396::aid-jcc2>3.0.co;2-n
Subject(s) - monte carlo method , subroutine , fortran , alkene , catalysis , computer science , chemistry , mathematics , organic chemistry , statistics , operating system
A Monte‐Carlo model for the simulation of alkene hydrogenation on metallic catalysts has been developed and implemented in Fortran language. We describe the model employed for ethylene hydrogenation on platinum and show the flow chart of the program. Computational characteristics such as number of necessary calculations to reach steady state, running times on different platforms, and effect of the size of the catalyst matrix, are presented. Good correlation between simulated and experimental data was observed. A subroutine allows for visual observation of the reaction. This approach is very useful for obtaining a personal impression of the important factors governing the reaction. By using this example the advantages of Monte‐Carlo simulation to test the level of understanding of catalytic phenomena are discussed. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 396–403, 1998