Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8651
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Article Citation - WoS: 1Citation - Scopus: 1Determination of Chemisorption Probabilities of Hydrogen Molecules on a Nickel Surface by Artificial Neural Network(Croatian Chemical Soc, 2008) Güvenç, Ziya Burhanettin; Boeyuekata, Mustafa; Kocyigit, Yuecel; Guevenc, Ziya B.; Böyükata, Mustafa; Bilgisayar MühendisliğiDissociative chemisorption probabilities for H-2(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.Conference Object Citation - WoS: 1Citation - Scopus: 2Effects of Molecular Rovibrational States and Surface Topologies for Molecule-Surface Interaction: Chemisorption Dynamics of D2 Collision With Rigid Ni Surfaces(Sociedade Brasileira de Fisica, 2006) Böyükata, M.; Güvenç, Z.B.A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D2(v, j) + Ni-surface collision systems. Dissociative adsorptions of a D2 molecule on the rigid low index (100), (110) and (111), surfaces of the nickel are investigated to understand the effects of the different surfaces, impact sites and the initial rovibrational states of the molecule on molecule-surface collisions. Interactions between the molecule and the Ni surfaces are mimicked by a LEPS potential. Dissociative chemisorption probabilities of the D2(v, j) Molecule (for the vibrational (v) = 0 and rotational (j) = 0, 1, 3, 10, and for the v = 1, j = 0 states on different impact sites of the surfaces) are presented for the translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior for the colliding molecule which is moving along the surface normal direction. It has been observed that at the low collision energies the indirect processes (steering effects) enhance the reactivity on the surfaces. The results are compared to the related studies in the literature.