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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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