skip to main content

DOE PAGESDOE PAGES

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

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. Thus, 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. In order 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.
Authors:
 [1] ;  [2] ;  [2] ;  [1] ;  [1] ;  [3]
  1. Syracuse University
  2. Georgia Institute of Technology, Atlanta
  3. ORNL
Publication Date:
Grant/Contract Number:
AC05-00OR22725; NE0008275
Type:
Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Volume: 63; Journal Issue: 11; Journal ID: ISSN 0001-1541
Publisher:
American Institute of Chemical Engineers
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1394219
Alternate Identifier(s):
OSTI ID: 1398843

Nan, Y., Yiacoumi, Sotira, Ladshaw, Austin, Tavlarides, Lawrence L., Lin, Ronghong, and Tsouris, Costas. A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport. United States: N. p., Web. doi:10.1002/aic.15855.
Nan, Y., Yiacoumi, Sotira, Ladshaw, Austin, Tavlarides, Lawrence L., Lin, Ronghong, & Tsouris, Costas. A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport. United States. doi:10.1002/aic.15855.
Nan, Y., Yiacoumi, Sotira, Ladshaw, Austin, Tavlarides, Lawrence L., Lin, Ronghong, and Tsouris, Costas. 2017. "A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport". United States. doi:10.1002/aic.15855. https://www.osti.gov/servlets/purl/1394219.
@article{osti_1394219,
title = {A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport},
author = {Nan, Y. and Yiacoumi, Sotira and Ladshaw, Austin and Tavlarides, Lawrence L. and Lin, Ronghong and Tsouris, Costas},
abstractNote = {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. Thus, 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. In order 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.},
doi = {10.1002/aic.15855},
journal = {AIChE Journal},
number = 11,
volume = 63,
place = {United States},
year = {2017},
month = {7}
}