Croatica Chemica Acta, Vol. 81 No. 2, 2008.
Original scientific paper
Determination of Chemisorption Probabilities of Hydrogen Molecules on a Nickel Surface by Artificial Neural Network
Mustafa Böyükata
; Bozok University, Yozgat, Turkey
Yücel Koçyiðit
; Celal Bayar University, Manisa, Turkey
Ziya B. Güvenç
; Çankaya University, Ankara, Turkey
Abstract
Dissociative chemisorption probabilities for H2(v, j) + Ni(100) collision systems have been estimated
by using Artificial Neural Network (ANN). For training, previously determined probability
values via molecular dynamics simulations have been used. Performance of the ANN, for
predicting any quantities in the molecule-surface interaction, has been investigated. Effects of
the surface sites and the rovibrational states of the molecule on the process are analyzed. The
results are in good agreement with the related previous studies.
Keywords
artificial neural networks; molecular dynamics; hydrogen molecule; nickel surface; molecule-surface; surface chemisorption
Hrčak ID:
28370
URI
Publication date:
30.6.2008.
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