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.

Models, Usage, Thin films, Adsorption, Diffusion, Diffusion (Physics), Monte Carlo method, Monte Carlo methods, Etching

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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.

Science & research, Properties

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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.

Observations, Hydrocarbon research, Molecular rotation

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