Elektronik ve Haberleşme Mühendisliği Bölümü Yayın Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/260

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Author: search.filters.author.Böyükata, MustafaPublisher: search.filters.publisher.Springer

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  • Article
    Estimation of cross sections for molecule-cluster interactions by using artificial neural networks
    (Springer, 2006) Böyükata, Mustafa; Koçyiğit, Yücel; Güvenç, Büşra
    The cross sections Of D(2) (v,j) + Ni(n) (T), n = 19 and 20, collision systems have been estimated by using Artificial Neural Networks (ANNs). For training, previously determined cross section values via molecular dynamics simulation have been used. The performance of the ANNs for predicting any quantities in molecule-cluster interaction has been investigated. Effects of the temperature of the clusters and the rovibrational states of the molecule are analyzed. The results are in good agreement with previous studies.
  • Article
    Effects of molecular rovibrational states and surface topologies for molecule-surface interaction: Chemisorption dynamics of D(2) collision with rigid Ni surfaces
    (Springer, 2006) Böyükata, Mustafa; Güvenç, Ziya B.
    A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D(2)(v,j) + Ni-surface collision systems. Dissociative adsorptions of a D(2) 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 D(2)(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.
  • Article
    MD study of energetics, melting and isomerization of aluminum microclusters
    (Springer, 2006) Böyükata, Mustafa; Güvenç, Ziya B.
    Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al(n), in the size range of n = 2 - 13. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated.