Modeling Soot Oxidation and Gasification with Bayesian Statistics
Abstract
This paper presents a statistical method for model calibration using data collected from literature. The method is used to calibrate parameters for global models of soot consumption in combustion systems. This consumption is broken into two different submodels: first for oxidation where soot particles are attacked by certain oxidizing agents; second for gasification where soot particles are attacked by H _{2}O or CO _{2} molecules. Rate data were collected from 19 studies in the literature and evaluated using Bayesian statistics to calibrate the model parameters. Bayesian statistics are valued in their ability to quantify uncertainty in modeling. The calibrated consumption model with quantified uncertainty is presented here along with a discussion of associated implications. The oxidation results are found to be consistent with previous studies. Significant variation is found in the CO _{2} gasification rates.
 Authors:
 Brigham Young Univ., Provo, UT (United States)
 Univ. of Utah, Salt Lake City, UT (United States)
 Publication Date:
 Research Org.:
 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Sponsoring Org.:
 USDOE National Nuclear Security Administration (NNSA)
 OSTI Identifier:
 1406214
 Report Number(s):
 LAUR1722618
Journal ID: ISSN 08870624
 Grant/Contract Number:
 AC5206NA25396
 Resource Type:
 Journal Article: Accepted Manuscript
 Journal Name:
 Energy and Fuels
 Additional Journal Information:
 Journal Volume: 31; Journal Issue: 10; Journal ID: ISSN 08870624
 Publisher:
 American Chemical Society (ACS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 01 COAL, LIGNITE, AND PEAT; Soot, Oxidation, Gasification, Bayes' Law
Citation Formats
Josephson, Alexander J., Gaffin, Neal D., Smith, Sean T., Fletcher, Thomas H., and Lignell, David O. Modeling Soot Oxidation and Gasification with Bayesian Statistics. United States: N. p., 2017.
Web. doi:10.1021/acs.energyfuels.7b00899.
Josephson, Alexander J., Gaffin, Neal D., Smith, Sean T., Fletcher, Thomas H., & Lignell, David O. Modeling Soot Oxidation and Gasification with Bayesian Statistics. United States. doi:10.1021/acs.energyfuels.7b00899.
Josephson, Alexander J., Gaffin, Neal D., Smith, Sean T., Fletcher, Thomas H., and Lignell, David O. 2017.
"Modeling Soot Oxidation and Gasification with Bayesian Statistics". United States.
doi:10.1021/acs.energyfuels.7b00899.
@article{osti_1406214,
title = {Modeling Soot Oxidation and Gasification with Bayesian Statistics},
author = {Josephson, Alexander J. and Gaffin, Neal D. and Smith, Sean T. and Fletcher, Thomas H. and Lignell, David O.},
abstractNote = {This paper presents a statistical method for model calibration using data collected from literature. The method is used to calibrate parameters for global models of soot consumption in combustion systems. This consumption is broken into two different submodels: first for oxidation where soot particles are attacked by certain oxidizing agents; second for gasification where soot particles are attacked by H2O or CO2 molecules. Rate data were collected from 19 studies in the literature and evaluated using Bayesian statistics to calibrate the model parameters. Bayesian statistics are valued in their ability to quantify uncertainty in modeling. The calibrated consumption model with quantified uncertainty is presented here along with a discussion of associated implications. The oxidation results are found to be consistent with previous studies. Significant variation is found in the CO2 gasification rates.},
doi = {10.1021/acs.energyfuels.7b00899},
journal = {Energy and Fuels},
number = 10,
volume = 31,
place = {United States},
year = 2017,
month = 8
}

The global evolution of a microgravity diffusion flame is detailed. Gas species evolution is computed using a reduced finite rate chemical mechanism. Soot evolution is computed using various combinations of existing soot mechanisms. Radiative transfer is coupled to the soot and gas phase chemistry processes using a P1 spherical harmonics radiation model. The soot agglomeration model was examined to note the dependence of soot growth and oxidation processes on soot surface area predictions. For limiting cases where agglomeration was excluded from the soot evolution model, soot primary particle sizes and number concentrations were calculated, and the number of primary particlesmore »

Determination of kinetic data for soot oxidation: Modeling of competition between oxygen diffusion and reaction during thermogravimetric analysis
Kinetic data concerning carbon black oxidation in the temperature range between 600 and 900 C have been obtained using thermogravimetric analysis. Modeling of diffusion in a boundary layer above the pan and inside the porous medium coupled to oxygen reaction with carbon black is necessary to obtain kinetic constants as a function of temperature. These calculations require the knowledge of the oxidation rate at a given constant temperature as a function of the initial mass loading m[sub o]. This oxidation rate, expressed in milligrams of soot consumed per second and per milligram of initial soot loading, decreases when m[sub o]more » 
Bayesian statistics, factor analysis, and PET images; Part I; mathematical background
This paper deals with the problem of image reconstruction in positron emission tomography (PET), although the approach is quite general and may have other applications. The authors start from the maximum likelihood method of Shepp and Vardi, with their assumption that the number of image pixels is greater than the number of data points. In this situation a (nonunique) solution can be written down directly, although it is not guaranteed to be positive definite. The arbitrariness in this solution can be precisely characterized by a geometric argument. A unique solution can be obtained only by introducing prior information. They suggestmore »