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  • 1
    Electronic Resource
    Electronic Resource
    On the self-poisoning of small particles upon island formation of the reactants in a model for a heterogeneously catalyzed reaction (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1499-1504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Assuming the Langmuir–Hinshelwood mechanism, the reaction A+(1/2) B2(large-closed-square)AB is studied on both small homogeneous and disordered surfaces by means of computer simulations. The occurrence of a new self-poisoning regime, where for a determined initial condition the substrata could be completely covered for each of the reactants with a certain probability, is observed and discussed. Large fluctuations in the size of adsorbed islands formed by A and B particles would cause the observed behavior. A crossover from the new self-poisoning regime to a steady state with AB production occurs at L(approximately-equal-to)30±5 and pA(approximately-equal-to)0.36±0.02 for incipient percolation clusters and at L(approximately-equal-to)12±2 and pA(approximately-equal-to)0.51±0.02 on the square lattice, where L and pA are the lattice size and the mole fraction of the specie A in the gas phase, respectively. It is shown that surface diffusion of A particle does not influence the location of the self-poisoning regime.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460009
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  • 2
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the irreversible growth of magnetic thin films (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 90 (2001), S. 5395-5401 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The growth of magnetic films with ferromagnetic interactions between nearest-neighbor spins is studied in (d+1)-dimensional rectangular geometries for d=1,2. Magnetic films are grown irreversibly by adding spins at the boundaries of the growing interface. The orientation of the added spins depends on both the energetic interaction with already deposited spins and the temperature through a Boltzmann factor. At low temperatures thin films, of thickness L, are constituted by a sequence of well ordered magnetic domains. Spins belonging to each domain, of average length lD(very-much-greater-than)L, have mostly the same orientation, but consecutive domains have opposite magnetization. This kind of "spontaneous magnetization reversal" during the growth process has a short characteristic length lR, such that lD(very-much-greater-than)lR∼L. At higher temperatures, a transition between ordered and disordered states is also observed. The emerging behavior is compared to that of the equilibrium Ising model. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1412841
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  • 3
    Electronic Resource
    Electronic Resource
    Monte Carlo study of the CO-poisoning dynamics in a model for the catalytic oxidation of CO (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10279-10283 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The poisoning dynamics of the Ziff–Gulari–Barshad [Phys. Rev. Lett. 56, 2553 (1986)] model, for a monomer–dimer reaction, is studied by means of Monte Carlo simulations. Studies are performed within the monomer absorbing state and close to the coexistence point. Analysis of the average poisoning time (τp) allows us to propose a phenomenological scaling approach in which τp diverges logarithmically with the lattice side and algebraically with the distance to the coexistence point. The structure of monomer clusters during poisoning is analyzed and compared with observations at coexistence. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1323508
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  • 4
    Electronic Resource
    Electronic Resource
    On the influence of reactant's induced surface transformations in the behavior of a heterogeneously catalyzed dimer–monomer reaction model (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7498-7505 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A surface reaction model for the catalyzed reaction A+(〈fraction SHAPE="CASE"〉12)B2→AB is studied by means of Monte Carlo simulations. Motivated by experiments on the catalytic oxidation of CO on certain Pt surfaces; i.e., A≡CO, B2≡O2, and AB≡CO2; it is assumed that the catalyst surface undergoes reactant's induced reversible phase transitions (RIRPT's) between two different structures, i.e., a stable (reconstructed) phase in the low (high) A-coverage regime. Also the sticking coefficient of B2-species depends on the surface structure, being negligible in the stable phase. Two cases are studied in detail depending on whether the RIRPT's involve the whole surface and are due to the average coverage of the sample or, on the other hand, they are restricted to small patches of the surface and are driven by the local coverage. For the case of global RIRPT's, the reactive regime of the system exhibits self-sustained oscillatory behavior. However, considering local RIRPT's oscillations are observed in finite samples but it is shown that they will vanish in the thermodynamic limit. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477372
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  • 5
    Electronic Resource
    Electronic Resource
    Adsorption kinetics of "hot'' dimers (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 10044-10048 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work we study, by means of the Monte Carlo technique, the adsorption kinetics of "hot'' dimers, i.e., molecules which after adsorption dissociate and each of the remaining monomers fly apart up to a maximum distance R from the original adsorption site. We have evaluated the jamming coverage (θj) which depends on R and differs from the standard random dimer filling problem. Also the dependence of both the sticking coefficient and the average distance traveled by the monomers on θ is studied and discussed. "Hot'' monomers exhibit an enhanced probability for encounters with other adparticles. This behavior may be relevant in the dynamic of some catalytic processes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464437
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  • 6
    Electronic Resource
    Electronic Resource
    Thermal desorption mass spectrometry of alkali metal atoms from transition metal surfaces. The influence of coadsorbed oxygen (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1044-1051 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The coverage dependence of the activation energy of desorption for a planar array of electrical dipoles has been calculated in order to understand thermal desorption traces of alkali metal atoms from transition metal surfaces. The successful comparison between the computed spectra and available experimental data for K/Fe(110), K/Fe(100), K/Fe(polycrystalline), and K/Pt(111) allows us to demonstrate that the mutual dipolar repulsion within the adlayer is responsible for the coverage dependence of the thermal desorption spectra (TDS) characteristic of the above mentioned systems. Shifts of the TDS peaks up to about 450 K due to the lowering of ∼50% in the energy of desorption are well described by the proposed model. Based on these results a simple and accurate method to assess the coverage dependence of the desorption energy is presented. The coadsorption of electropositive and electronegative atoms has been modeled assuming a planar array of electrical dipoles of opposite directions. It is demonstrated that oxygen atoms substantially reduce the repulsion energy on the alkali adlayer which becomes thermally stabilized in agreement with published experimental results. In fact, for the systems K+O/Fe(polycrystalline) and K+O/Pt(111) the onset of K desorption is found to be shifted by about 200 K due to the presence of coadsorbed oxygen atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451297
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  • 7
    Electronic Resource
    Electronic Resource
    Damage spreading in a single-component irreversible reaction process: Dependence of the system's immunity on the Euclidean dimension (1995)
    Springer
    Journal of statistical physics 78 (1995), S. 1147-1155 
    Details
    ISSN: 1572-9613
    Keywords: Irreversible reaction processes ; damage spreading ; irreversible phase transitions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The spreading of a globally distributed damage, created in the stationary regime, is studied in a single-component irreversible reaction process, i.e., the BK model [Browne and Kleban,Phys. Rev. A 40, 1615 (1989)]. The BK model describes one variant of the A+A→A2 reaction process on a lattice in contact with a reservoir of A species. The BK model has a single parameter, namely the rate of arrival of A species to the lattice (Y). The model, exhibits an irreversible phase transition between a stationary reactive state with production of A2 species and a poisoned state with the lattice fully covered by A species. The transition takes place at critical points (Y C ) which solely depend on the Euclidean dimensiond. It is found that the system is immune ford=1 andd=2, in the sense that even 100% of initial damage is healed within a finite healing period (T H ). Within the reactive regime,T H diverges when approachingY C according toT H ∞ (Y C −Y)−α, with α⋟1.62 and α⋟1.08 ford=1 andd=2, respectively. Ford=3 a frozen-chaotic transition is found close toY s ⋟0.4125, i.e., well inside the reactive regime 0≤Y≤Y C ⋟0.4985. Just atY S the damageD(t) heals according toD(t) ∞t −δ, with δ⋟0.71. For the frozen-chaotic transition atd=3 the order parameter critical exponent β⋟0.997 is determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02183707
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  • 8
    Electronic Resource
    Electronic Resource
    The critical behavior of dimer-dimer surface reaction models. Monte Carlo and finite-size scaling investigation (1992)
    Springer
    Journal of statistical physics 69 (1992), S. 643-666 
    Details
    ISSN: 1572-9613
    Keywords: Irreversible phase transitions ; critical behavior ; heterogeneous catalysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Two models based upon the well-known mechanism for the oxidation of hydrogen on transition metal surfaces, which may also apply to generic dimerdimer surface reaction processes of the type (1/2) A2+B2→B2A, are proposed and studied on the square lattice of sideL (L ⩽ 600) by means of Monte Carlo simulations and finite-size analysis. Both models exhibit irreversible (kinetic) phase transitions (IPT) from a reactive state with sustained production of B2A molecules to off-equilibrium surface poisoned states with the reactants, i.e., without production. The location of the critical points at which the IPTs take place in theL=∞ limit is determined by means of a finite-size scaling analysis. Also, it is shown that at criticality some relevant quantities, such as the rate of B2A production and the coverage with the reactants, exhibit simple power-law behavior, which allow us to determine the corresponding critical exponents.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01050429
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  • 9
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    Comparative study of an Eden model for the irreversible growth of spins and the equilibrium Ising model (2001)
    American Physical Society
    Details
    Publication Date: 2001-05-25
    Print ISSN: 1063-651X
    Electronic ISSN: 1095-3787
    Topics: Physics
    Published by American Physical Society
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  • 10
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    Properties of the interface generated by the collision of two growing interfaces (1997)
    American Physical Society
    Details
    Publication Date: 1997-12-01
    Print ISSN: 1063-651X
    Electronic ISSN: 1095-3787
    Topics: Physics
    Published by American Physical Society
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