Interplay Between Inhibited Transport and Reaction in Nanoporous Materials

dc.contributor.advisor James W. Evans
dc.contributor.advisor Mark S. Gordon Ackerman, David
dc.contributor.department Chemistry 2018-08-11T19:15:18.000 2020-06-30T02:49:47Z 2020-06-30T02:49:47Z Tue Jan 01 00:00:00 UTC 2013 2015-09-01 2013-01-01
dc.description.abstract <p>This work presents a detailed formulation of reaction and diffusion dynamics of molecules in confined pores such as mesoporous silica and zeolites. A general reaction-diffusion model and discrete Monte Carlo simulations are presented. Both transient and steady state behavior is covered. Failure of previous mean-field models for these systems is explained and discussed. A coarse-grained, generalized hydrodynamic model is developed that accurately captures the interplay between reaction and restricted transport in these systems. This method incorporates the non-uniform chemical diffusion behavior present in finite pores with multi-component diffusion. Two methods of calculating these diffusion values are developed: a random walk based approach and a driven diffusion model based on an extension of Fick's law.</p> <p>The effects of reaction, diffusion, pore length, and catalytic site distribution are investigated. In addition to strictly single file motion, quasi-single file diffusion is incorporated into the model to match a range of experimental systems. The connection between these experimental systems and model parameters is made through Langevin dynamics modeling of particles in confined pores.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 4455
dc.identifier.contextkey 4615957
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/13448
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 19:52:50 UTC 2022
dc.subject.disciplines Chemistry
dc.subject.disciplines Physical Chemistry
dc.subject.keywords catalysis
dc.subject.keywords mesoporous
dc.subject.keywords nanoporous
dc.subject.keywords reactivity
dc.subject.keywords simulation
dc.subject.keywords transport
dc.title Interplay Between Inhibited Transport and Reaction in Nanoporous Materials
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 dissertation Doctor of Philosophy
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