Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
Year: 2005
Type: article
Abstract: A dynamically corrected transition state theory method is presented that is capable of computing quantitatively the self-diffusivity of adsorbed molecules in confined systems at nonzero loading. This extension to traditional transition state theory is free of additional assumptions and yields a diffusivity identical to that obtained by conventional molecular-dynamics simulations. While molecular-dynamics calculations are limited to relatively fast diffusing molecules, our approach extends the range of accessible time scales significantly beyond currently available methods. We show results for methane, ethane, and propane in LTL- and LTA-type zeolites over a wide range of temperatures and loadings, and demonstrate the extensibility of the method to mixtures.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1924548
Authors: D. Dubbeldam, E. Beerdsen, T. J. H. Vlugt, B. Smit
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2070016802