Monte Carlo studies (MCLH simulations) of the CO-NO reaction on disordered substrates and their relation with experiments

Article Abstract:

A Monte Carlo study is presented to analyze superficial catalytic reaction of the reduction of NO by CO (CO-NO reaction) is discussed. The CO-NO reaction seems to be highly complex, and a series of controversies related to the mechanism and to the influence of the structural characteristics of the catalyst's surface is highlighted.

Catalytic Reforming, Catalytic Processes NEC, Catalytic Processing

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Effects of diffusional processes on crystal etching: kinematic theory extended to two dimensions

Article Abstract:

The effects of diffusional processes on etching of crystalline materials are investigated using a model that combines an atomistic, kinetic Monte Carlo simulation with a step-density dependent model of diffusional effects. The implications of the observation on experimental measurements are discussed.

Simulation methods, Simulation, Chemical research, Atomism

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Confinement effect in diffusion-controlled stepwise polymerization by Monte Carlo simulation

Article Abstract:

Diffusion-controlled stepwise polymerization of a linear polymer confined in nanoscopic slits is simulated through a Monte Carlo approach. It is observed that the confinement modifies both the spatial pair distribution function and the diffusive properties of the polymers.

Polymerization, Diffusion bonding (Metals)

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