WoS İndeksli Yayınlar Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8653

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Author: search.filters.author.Jellinek, JSubject: search.filters.subject.Molecular Dynamics

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Now showing 1 - 4 of 4
  • Conference Object
    Citation - WoS: 3
    Citation - Scopus: 5
    Reactivity of the Nin(T) (N=54,55,56) Clusters With D2(V,j) Molecule: Molecular Dynamics Simulations
    (Elsevier Science Bv, 2004) Özçelik, S; Güvenç, ZB; Durmus, P; Jellinek, J
    The reactive channel of the D(2) (v, j) + Ni(n) (T) (n = 54, 55, 56) collision system is studied via quasiclassical molecular dynamics simulations. The cluster is described using an embedded-atom potential, and the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polanyi-Sato) potential energy function. Dissociative chemisorption probabilities are computed as functions of the impact parameter and the collision energy, and are used to evaluate the reaction cross-sections. Effects of the initial rovibrational states of the molecule and the temperatures of the clusters on the reactive channel are analyzed. Reaction rate constants are also computed and compared with those measured experimentally. (C) 2004 Elsevier B.V. All rights reserved.
  • Article
    Citation - WoS: 22
    Citation - Scopus: 21
    Structure and Reactivity of Nin (n=7-14, 19) Clusters
    (Wiley, 2001) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, J
    Results of a computer simulation study of Ni-n (n = 7-14, 19) clusters, their structures, energetics, and reactivity with a D-2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London-Eyring-Polanyi-Sato) potential energy function. The focus is on structures of the dusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay-rate constants are calculated. (C) 2001 John Wiley & Sons, Inc.
  • Conference Object
    Citation - WoS: 8
    Citation - Scopus: 8
    Dynamics of the D2+ni(100) Collision System: Analysis of the Reactive and Inelastic Channels
    (Wiley-blackwell, 2001) Böyükata, M; Güvenç, ZB; Jackson, B; Jellinek, J
    The reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies less than or equal to1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state Dp molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. (C) 2001 John Wiley & Sons, Inc.
  • Conference Object
    Citation - WoS: 12
    Citation - Scopus: 14
    Reactions of Small Ni Clusters With a Diatomic Molecule: Md Simulation of D2+nin (n=7-10) Systems
    (Elsevier Science Bv, 2000) Durmus, P; Böyükata, M; Özçelik, S; Güvenç, ZB; Jellinek, J
    The kinetics of the reactions of nickel clusters with a deuterium molecule are studied, Dissociative chemisorption probabilities of the D(2) molecule on the small Ni(n) (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D(2) and Ni(n) is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D(2). The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies. (C) 2000 Elsevier Science B.V. All rights reserved.