Monte Carlo simulation of surface adsorption-diffusion-reaction kinetics
Article Abstract:
The surface adsorption-diffusion-reaction kinetics resulting from the etching of SAM from the silica-water interface has been studied with a new model derived by using Monte Carlo simulations. An anomalous power law of t raised to the 1/2 power has also been developed for the amount of material removed from the surface versus time. The formula describes the interaction between vacancy growth and fusion at the surface. Results indicated close agreement between etching experiments and Monte Carlo simulations results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Adsorption of acetylene on Si(100)-(2x1)
Article Abstract:
The adsorption of acetylene on Si(100)-(2x1) is presented by a MCSCF plus MRMP2 wave function that is shown to be multiconfigurational over large sections of the potential energy surface. The multireference results predict that the lowest energy arrangement for acetylene adsorbed on Si(100)-(2x1) surface is the di-sigma on-top dimerized configuration.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Correlated excimer formation and molecular rotational dynamics in phenylacetylene dendrimers
Article Abstract:
Thee protophysical characteristics of a series of phenylacetylene dendrimers are investigated, using steady-state and time-resolved fluorescence data.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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