Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction-Diffusion Processes: 1D Nanoporous and 2D Surface Systems.

Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reactionâ•fiDiffusion Processes: 1D Nanoporous and 2D Surface Systems

Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts

Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants val...

Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling.

Statistical mechanical modeling is developed to describe a catalytic conversion reaction A→B^{c} or B^{t} with concentration-dependent selectivity of the products, B^{c} or B^{t}, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces ...

Coarse-Grained Kinetic Monte Carlo Simulation of Copper Electrodeposition with Additives

A (2+1)D kinetic Monte Carlo (KMC) code was developed for coarse-grained as well as atomic-scale simulations that require detailed consideration of complex surface-reaction mechanisms associated with electrodeposition of copper in the presence of additives. The physical system chosen for simulation is similar to that used by the microelectronics industry to fabricate on-chip interconnects, wher...

Kinetic Monte Carlo simulations of 1D and 2D traffic flows: Comparison of two look-ahead rules

We employ an efficient list-based kinetic Monte Carlo (KMC) method to study traffic flow models on one-dimensional (1D) and two-dimensional (2D) lattices based on the exclusion principle and Arrhenius microscopic dynamics. This model implements stochastic rules for cars’ movement based on the configuration of the traffic ahead of each car. In particular, we compare two different lookahead rules...