相关论文: Surface Structure and Catalytic $CO$ Oxidation Osc…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
We present a stochastic CA modelling approach of corrosion based on spatially separated electrochemical half-reactions, diffusion, acido-basic neutralization in solution and passive properties of the oxide layers. Starting from different…
We explore the effect of spatiotemporally varying substrate temperature profiles on the dynamics and resulting reaction rate enhancement for the catalytic oxidation of CO on Pt(110). The catalytic surface is "addressed" by a focused laser…
Cellular automata (CA) are discrete-time dynamical systems with local update rules on a lattice. Despite their elementary definition, CA support a wide spectrum of macroscopic phenomena central to statistical physics: equilibrium and…
The spatiotemporal pattern formation is studied in the catalytic carbon monoxide oxidation reaction that takes into account the diffusion processes over the Pt(110) surface, which may contain structurally different areas. These areas are…
Experiments with catalytic CO oxidation on Pt(110) show that chemical turbulence in this system can be suppressed by application of appropriate global delayed feedbacks. Different spatiotemporal patterns, seen near a transition from…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
We discuss an alternative to the traditional gas-phase coupling approach in order to explain synchronized global oscillations in CO oxidation on Pt(110). We use a minimalist microscopic model which includes structural Pt surface…
A one-dimensional cellular automaton with a probabilistic evolution rule can generate stochastic surface growth in $(1 + 1)$ dimensions. Two such discrete models of surface growth are constructed from a probabilistic cellular automaton…
The Cellular Automaton (CA) modeling and simulation of solid dynamics is a long-standing difficult problem. In this paper we present a new two-dimensional CA model for solid dynamics. In this model the solid body is represented by a set of…
A cellular automaton is a deterministic and exactly computable dynamical system which mimics certain fundamental aspects of physical dynamics such as spatial locality and finite entropy. CA systems can be constructed which have additional…
A new kind of cellular automaton (CA) for the study of the dynamics of urban systems is proposed. The state of a cell is not described using a finite set, but by means of continuum variables. A population sector is included, taking into…
We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes…
We present lattice-gas modeling of the steady-state behavior in CO oxidation on the facets of nanoscale metal clusters, with coupling via inter-facet CO diffusion. The model incorporates the key aspects of reaction process, such as rapid CO…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
We study a cellular automaton model, which allows diffusion of energy (or equivalently any other physical quantities such as mass of a particular compound) at every lattice site after each timestep. Unit amount of energy is randomly added…
We construct a cellular automaton (CA) model that describes the movement of a particle in a disordered system. The mathematical properties of the CA model were examined by varying the configuration of grid and determining the number of…