A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport

Austin P. Ladshaw; Sotira Yiacoumi; Ronghong Lin; Yue Nan; Lawrence L. Tavlarides; Costas Tsouris

doi:10.1002/aic.15855

A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport

Austin P. Ladshaw, Sotira Yiacoumi, Ronghong Lin, Yue Nan, Lawrence L. Tavlarides, Costas Tsouris

Chemical Process Scale Up

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

11 Scopus citations

Abstract

Adsorption is a complex physicochemical process involving interparticle transport, interphase mass-transfer, intraparticle diffusion, and surface reactions. Although the exact description of the adsorption process will inevitably vary from system to system, it will always be governed by those primary mechanisms. Therefore, by devising a model framework that can inherently include those mechanisms, it would be possible to create a modeling platform on which many different adsorption problems could be solved numerically. To accomplish this task, a generalized 1-D conservation law model was created to include the necessary mechanisms of adsorption on several different geometrical domains. Specific model applications for adsorption were developed under that framework and validated using experimental data available in literature or obtained in this work. This modeling platform makes it easier to model various adsorption problems and develop new adsorption models because of the common treatment of the mathematics governing the physical processes.

Original language	English
Pages (from-to)	5029-5043
Number of pages	15
Journal	AIChE Journal
Volume	63
Issue number	11
DOIs	https://doi.org/10.1002/aic.15855
State	Published - Nov 2017

Funding

This research was supported by the Nuclear Energy University Program, Office of Nuclear Energy, U.S. Department of Energy. The authors are thankful to Jack Law, Amy Welty, and Kevin Lyon from Idaho National Laboratory, and David DePaoli from Oak Ridge National Laboratory for their insightful comments. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05– 00OR22725 with the US Department of Energy. The publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/ doe-public-access-plan). This research was supported by the Nuclear Energy University Program, Office of Nuclear Energy, U.S. Department of Energy. The authors are thankful to Jack Law, Amy Welty, and Kevin Lyon from Idaho National Laboratory, and David DePaoli from Oak Ridge National Laboratory for their insightful comments. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05?00OR22725 with the US Department of Energy. The publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Funders	Funder number
DOE Public Access Plan
LLC	00OR22725
US Department of Energy
UT-Battelle
United States Government
U.S. Department of Energy
Office of Nuclear Energy
Oak Ridge National Laboratory
Nuclear Energy University Program
Idaho National Laboratory

Keywords

adsorption
diffusion kinetics
fixed-bed
gaseous
modeling

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10.1002/aic.15855

Cite this

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abstract = "Adsorption is a complex physicochemical process involving interparticle transport, interphase mass-transfer, intraparticle diffusion, and surface reactions. Although the exact description of the adsorption process will inevitably vary from system to system, it will always be governed by those primary mechanisms. Therefore, by devising a model framework that can inherently include those mechanisms, it would be possible to create a modeling platform on which many different adsorption problems could be solved numerically. To accomplish this task, a generalized 1-D conservation law model was created to include the necessary mechanisms of adsorption on several different geometrical domains. Specific model applications for adsorption were developed under that framework and validated using experimental data available in literature or obtained in this work. This modeling platform makes it easier to model various adsorption problems and develop new adsorption models because of the common treatment of the mathematics governing the physical processes.",

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A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport

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