Investigation of the dynamics of benzene in silicalite using transition-state theory

Randall Q. Snurr; Alexis T. Bell; Doros N. Theodorou

doi:10.1016/S0167-2991(06)81172-9

Investigation of the dynamics of benzene in silicalite using transition-state theory

Randall Q. Snurr, Alexis T. Bell, Doros N. Theodorou

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

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Abstract

Transition-state theory has been applied to predict the self-diffusivity of benzene in silicalite. Starting with an atomistic model of the system, adsorption sites were identified and rate constants were calculated for transitions between the sites. The rate constants were used in a dynamic Monte Carlo simulation to obtain the self-diffusivity. Details of the molecular motion were investigated.

Original language	English (US)
Pages (from-to)	240-241
Number of pages	2
Journal	Studies in Surface Science and Catalysis
Volume	98
Issue number	C
DOIs	https://doi.org/10.1016/S0167-2991(06)81172-9
State	Published - Jan 1 1995

ASJC Scopus subject areas

Catalysis
Condensed Matter Physics
Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/S0167-2991(06)81172-9

Cite this

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abstract = "Transition-state theory has been applied to predict the self-diffusivity of benzene in silicalite. Starting with an atomistic model of the system, adsorption sites were identified and rate constants were calculated for transitions between the sites. The rate constants were used in a dynamic Monte Carlo simulation to obtain the self-diffusivity. Details of the molecular motion were investigated.",

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N2 - Transition-state theory has been applied to predict the self-diffusivity of benzene in silicalite. Starting with an atomistic model of the system, adsorption sites were identified and rate constants were calculated for transitions between the sites. The rate constants were used in a dynamic Monte Carlo simulation to obtain the self-diffusivity. Details of the molecular motion were investigated.

AB - Transition-state theory has been applied to predict the self-diffusivity of benzene in silicalite. Starting with an atomistic model of the system, adsorption sites were identified and rate constants were calculated for transitions between the sites. The rate constants were used in a dynamic Monte Carlo simulation to obtain the self-diffusivity. Details of the molecular motion were investigated.

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Investigation of the dynamics of benzene in silicalite using transition-state theory

Abstract

ASJC Scopus subject areas

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