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

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [2];  [2];  [3]
  1. School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta GA 30332
  2. Department of Biomedical and Chemical Engineering, Syracuse University, Syracuse NY 13244
  3. School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta GA 30332, Oak Ridge National Laboratory, Oak Ridge TN 37830
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1398843
Grant/Contract Number:
NE0008275
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Volume: 63; Journal Issue: 11; Related Information: CHORUS Timestamp: 2017-10-10 19:54:07; Journal ID: ISSN 0001-1541
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Ladshaw, Austin P., Yiacoumi, Sotira, Lin, Ronghong, Nan, Yue, Tavlarides, Lawrence L., and Tsouris, Costas. A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport. United States: N. p., 2017. Web. doi:10.1002/aic.15855.
Ladshaw, Austin P., Yiacoumi, Sotira, Lin, Ronghong, Nan, Yue, Tavlarides, Lawrence L., & Tsouris, Costas. A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport. United States. doi:10.1002/aic.15855.
Ladshaw, Austin P., Yiacoumi, Sotira, Lin, Ronghong, Nan, Yue, Tavlarides, Lawrence L., and Tsouris, Costas. 2017. "A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport". United States. doi:10.1002/aic.15855.
@article{osti_1398843,
title = {A mechanistic modeling framework for gas-phase adsorption kinetics and fixed-bed transport},
author = {Ladshaw, Austin P. and Yiacoumi, Sotira and Lin, Ronghong and Nan, Yue and Tavlarides, Lawrence L. and Tsouris, Costas},
abstractNote = {},
doi = {10.1002/aic.15855},
journal = {AIChE Journal},
number = 11,
volume = 63,
place = {United States},
year = 2017,
month = 7
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on July 12, 2018
Publisher's Accepted Manuscript

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  • The double phase representation of Sugawara and Nambu, which assumes some simple analytical properties with respect to momentum transfer for the phase of the amplitude, is applied to the discussion of large-angle scattering. From the assumptions of Regge behavior and finite asymptotic Regge trajectories, one derives the fixed-angle scaling laws F (s,theta) approx. = s/sup ..delta..//sup F/(theta), and the extrapolation to the large-angle region of the Regge formula; the high-momentum-transfer behavior of Regge residues is thereby obtained. As a byproduct, we get the general form of the amplitude (including its phase) in the large-angle region for given values of ..delta..more » and of the three asymptotic leading Regge trajectories in the s, t, and u channels. The angular dependence of various scattering processes is determined, using as input the values of ..delta.. and of the asymptotic trajectories given by the constituent-interchange model. A strong correlation between the forward-backward asymmetry of the angular distribution in a given channel and the ratio of the 90/sup 0/ cross sections in the other two channels is shown to be present in a simple case. Applied to ..pi../sup 0/..pi../sup 0/ scattering the double phase representation shows, together with positivity and the Froissart bound, that the angular distribution can take only two possible forms for each choice of the fixed-angle power ..delta..; in this case one also finds, using the Kinoshita-Loeffel-Martin upper bound, that the asymptotic Pomeron trajectory is bounded from above either by 0 or by 2/3.« less
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  • The oxidation of organics in supercritical aqueous waste streams is an appealing waste treatment complement to the current technologies of incineration, land application, and deep-well injection. A novel kinetics lumping strategy is assessed through the confrontation of experimental kinetics for the hydrothermal oxidation of mixtures of simple alcohols and acetic acid with the predictions of a mechanistic model. According to this lumping strategy, each of the elementary steps in the reaction model was lumped into one of eight reaction families. Each reaction family, in turn, was assigned an Arrhenius A factor, a Polanyi relation slope [alpha] = 0.5, and amore » Polanyi parameter E[sub 0]* determined via optimization to previous pure component experimental data only. Quantitative prediction of the kinetics of mixtures of these components was achieved by adjusting only the A factor for the H-abstraction reaction family to the value log[sub 10] A (L/mol[center dot]s) = 8.3, characteristic of H-abstraction for secondary alcohols. In short, the 167 rate constants of the mechanistic model were predicted by the eight reaction family parameter vectors such that an excellent correlation (r[sup 2] = 0.987) existed between experimental and predicted yields.« less
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