Mesoscopic modeling of transport and reaction in microporous crystalline membranes

Authors

MA Snyder
DG Vlachos
MA Katsoulakis, University of Massachusetts - AmherstFollow

Publication Date

2003

Journal or Book Title

CHEMICAL ENGINEERING SCIENCE

Abstract

A mesoscopic framework, derived from first principles via a rigorous coarse-graining of an underlying master equation, has proven to be a powerful tool in bridging the disparate scales between atomistic simulations and practical applications involving diffusion of interacting species through microporous films. This mesoscopic framework is validated here via gradient continuous time Monte Carlo (G-CTMC) simulations for realistic boundary conditions in the limit of thin, single crystal membranes. It is shown that intermolecular forces have a non-Arrhenius effect on the permeation flux, and a stationary concentration pattern develops for strong repulsive interactions. It is found that diffusion through complex multiple site lattices, such as those encountered in diffusion of benzene in Na–Y zeolite films, exhibits strongly nonlinear behavior even in the absence of interactions between molecular species. Finally, the mesoscopic framework is applied to diffusion/reaction systems, where excellent agreement between G-CTMC and mesoscopic solutions is demonstrated for the first time.

Comments

The published version is located at

http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFK-47RJCV3-6&_user=1516330&_coverDate=03%2F31%2F2003&_rdoc=1&_fmt=high&_orig=gateway&_origin=gateway&_sort=d&_docanchor=&view=c&_searchStrId=1672001868&_rerunOrigin=google&_acct=C000053443&_version=1&_urlVersion=0&_userid=1516330&md5=a5a7cfd30b38faa3e86106c74eef1bcf&searchtype=a

Pages

895-901

Volume

58

Issue

3-6

Recommended Citation

Snyder, MA; Vlachos, DG; and Katsoulakis, MA, "Mesoscopic modeling of transport and reaction in microporous crystalline membranes" (2003). CHEMICAL ENGINEERING SCIENCE. 463.
Retrieved from https://scholarworks.umass.edu/math_faculty_pubs/463