skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on August 28, 2020

Title: Reduction of a detailed soot model for simulations of pyrolysing solid fuels

Abstract

Here, we introduce a computationally inexpensive soot formation model for use in simulating large solid-complex fuel systems. The proposed model evaluates three variables: number density of tars, bulk mass density of soot particles, and particle number density. Each of these variables are influenced by soot formation phenomena, and this model evaluates the most common of these phenomena: soot nucleation, surface reactions, and coagulation. Two separate simulations were carried out using this model and results were compared against simulations using a more detailed and computationally expensive model. Findings are promising and show a meaningful reduction in model complexity and computational cost while still giving comparable results.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Brigham Young Univ., Provo, UT (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of New Mexico, Albuquerque, NM (United States)
  3. Brigham Young Univ., Provo, UT (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (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:
1565857
Report Number(s):
LA-UR-18-29505
Journal ID: ISSN 1364-7830
Grant/Contract Number:  
89233218CNA000001; NA0002375
Resource Type:
Accepted Manuscript
Journal Name:
Combustion Theory and Modelling
Additional Journal Information:
Journal Name: Combustion Theory and Modelling; Journal ID: ISSN 1364-7830
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; soot; coal; biomass

Citation Formats

Josephson, Alexander J., Hopkins, Emily M., Lignell, David O., and Linn, Rod R. Reduction of a detailed soot model for simulations of pyrolysing solid fuels. United States: N. p., 2019. Web. doi:10.1080/13647830.2019.1656823.
Josephson, Alexander J., Hopkins, Emily M., Lignell, David O., & Linn, Rod R. Reduction of a detailed soot model for simulations of pyrolysing solid fuels. United States. doi:10.1080/13647830.2019.1656823.
Josephson, Alexander J., Hopkins, Emily M., Lignell, David O., and Linn, Rod R. Wed . "Reduction of a detailed soot model for simulations of pyrolysing solid fuels". United States. doi:10.1080/13647830.2019.1656823.
@article{osti_1565857,
title = {Reduction of a detailed soot model for simulations of pyrolysing solid fuels},
author = {Josephson, Alexander J. and Hopkins, Emily M. and Lignell, David O. and Linn, Rod R.},
abstractNote = {Here, we introduce a computationally inexpensive soot formation model for use in simulating large solid-complex fuel systems. The proposed model evaluates three variables: number density of tars, bulk mass density of soot particles, and particle number density. Each of these variables are influenced by soot formation phenomena, and this model evaluates the most common of these phenomena: soot nucleation, surface reactions, and coagulation. Two separate simulations were carried out using this model and results were compared against simulations using a more detailed and computationally expensive model. Findings are promising and show a meaningful reduction in model complexity and computational cost while still giving comparable results.},
doi = {10.1080/13647830.2019.1656823},
journal = {Combustion Theory and Modelling},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 28, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Chemical percolation model for devolatilization. 3. Direct use of carbon-13 NMR data to predict effects of coal type
journal, July 1992

  • Fletcher, Thomas H.; Kerstein, Alan R.; Pugmire, Ronald J.
  • Energy & Fuels, Vol. 6, Issue 4
  • DOI: 10.1021/ef00034a011

Modeling of tar thermal cracking in a plasma reactor
journal, August 2016


Conversion of coal tar to soot during coal pyrolysis in a post-flame environment
journal, January 1996


A comparison of simple global kinetic models for coal devolatilization with the CPD model
journal, December 2016


Radiative Transfer in Anisotropically Scattering Media: Allowance for Fresnel Reflection at the Boundaries
journal, February 1968

  • Hottel, H. C.; Sarofim, A. F.; Evans, L. B.
  • Journal of Heat Transfer, Vol. 90, Issue 1
  • DOI: 10.1115/1.3597460

Models of soot formation and oxidation
journal, January 1997


Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons
journal, April 2000


Formation of nascent soot and other condensed-phase materials in flames
journal, January 2011


Nanoparticle collisions in the gas phase in the presence of singular contact potentials
journal, August 2012

  • Ouyang, Hui; Gopalakrishnan, Ranganathan; Hogan, Christopher J.
  • The Journal of Chemical Physics, Vol. 137, Issue 6
  • DOI: 10.1063/1.4742064

Soot in coal combustion systems
journal, January 1997


Joint-scalar transported PDF modeling of soot formation and oxidation
journal, January 2005


Method of moments with interpolative closure
journal, June 2002


Prediction of Sawdust Pyrolysis Yields from a Flat-Flame Burner Using the CPD Model
journal, January 2013

  • Lewis, Aaron D.; Fletcher, Thomas H.
  • Energy & Fuels, Vol. 27, Issue 2
  • DOI: 10.1021/ef3018783

Characteristics and kinetics of biomass tar cracking in a micro fluidized bed
journal, January 2015

  • Mao, Yebing; Dong, Yuping; Wang, Bin
  • RSC Advances, Vol. 5, Issue 101
  • DOI: 10.1039/C5RA13323H

Coal flash pyrolysis: secondary cracking of tar vapours in the range 870–2000 K☆
journal, April 1987


Mechanisms of soot nucleation in flames—A critical review
journal, January 1981


Development and Application of a Correlation of 13 C NMR Chemical Structural Analyses of Coal Based on Elemental Composition and Volatile Matter Content
journal, January 1999

  • Genetti, Dominic; Fletcher, Thomas H.; Pugmire, Ronald J.
  • Energy & Fuels, Vol. 13, Issue 1
  • DOI: 10.1021/ef980074k

Modeling Soot Derived from Pulverized Coal
journal, July 1998

  • Brown, Alexander L.; Fletcher, Thomas H.
  • Energy & Fuels, Vol. 12, Issue 4
  • DOI: 10.1021/ef9702207

Development and application of a comprehensive soot model for 3D CFD reacting flow studies in a diesel engine
journal, October 2005


Kinetics of vapor-phase secondary reactions of prompt coal pyrolysis tars
journal, September 1987

  • Serio, Michael A.; Peters, William A.; Howard, Jack B.
  • Industrial & Engineering Chemistry Research, Vol. 26, Issue 9
  • DOI: 10.1021/ie00069a019

Transformations of Coal-Derived Soot at Elevated Temperature
journal, January 2001

  • Rigby, J.; Ma, J.; Webb, B. W.
  • Energy & Fuels, Vol. 15, Issue 1
  • DOI: 10.1021/ef000111j

Effects of cellulose, hemicellulose and lignin on thermochemical conversion characteristics of the selected biomass
journal, June 2012


A simplified model for soot formation and oxidation in CFD simulation of non-premixed hydrocarbon flames
journal, March 2005


Detailed modeling of soot particle nucleation and growth
journal, January 1991


Effects of radiation on spray flame characteristics and soot formation
journal, January 2008


The roles of pah and acetylene in soot nucleation and growth
journal, January 1992


A joint volume-surface model of soot aggregation with the method of moments
journal, January 2009

  • Mueller, Michael Edward; Blanquart, Guillaume; Pitsch, Heinz
  • Proceedings of the Combustion Institute, Vol. 32, Issue 1
  • DOI: 10.1016/j.proci.2008.06.207

Catalytic combustion of soot
journal, January 1998

  • Trawczynski, Janusz
  • Reaction Kinetics and Catalysis Letters, Vol. 63, Issue 1
  • DOI: 10.1007/BF02475428

Modeling Formation and Oxidation of Soot in Nonpremixed Flames
journal, March 2013

  • Sirignano, Mariano; Kent, John; D’Anna, Andrea
  • Energy & Fuels, Vol. 27, Issue 4
  • DOI: 10.1021/ef400057r

Modeling soot formation in premixed flames using an Extended Conditional Quadrature Method of Moments
journal, June 2015


A component-based architecture for parallel multi-physics PDE simulation
journal, January 2006


Coal devolatilization at high temperatures
journal, January 1977


Numerical simulation of soot formation in pulverized coal combustion with detailed chemical reaction mechanism
journal, May 2018


Large eddy simulation of a pulverized coal jet flame ignited by a preheated gas flow
journal, January 2011

  • Yamamoto, Kenji; Murota, Tomoya; Okazaki, Teruyuki
  • Proceedings of the Combustion Institute, Vol. 33, Issue 2
  • DOI: 10.1016/j.proci.2010.05.113

Soot Formation in Combustion Processes (Review)
journal, November 2005


Aerosol dynamics modeling using the method of moments
journal, July 1987


Characterization of pyrolysis products from fast pyrolysis of live and dead vegetation native to the Southern United States
journal, October 2018


Modeling Soot Oxidation and Gasification with Bayesian Statistics
journal, September 2017


The mechanism of the formation of soot and other pollutants during the co-firing of coal and pine wood in a fixed bed combustor
journal, December 2009


Line of sight soot volume fraction measurements in air- and oxy-coal flames
journal, January 2013

  • Stimpson, Curtis K.; Fry, Andrew; Blanc, Trevor
  • Proceedings of the Combustion Institute, Vol. 34, Issue 2
  • DOI: 10.1016/j.proci.2012.07.060

Tar Formation and Destruction in a Fixed Bed Reactor Simulating Downdraft Gasification: Effect of Reaction Conditions on Tar Cracking Products
journal, February 2014

  • Dabai, Fadimatu; Paterson, Nigel; Millan, Marcos
  • Energy & Fuels, Vol. 28, Issue 3
  • DOI: 10.1021/ef402293m

An assessment of gas-phase reaction mechanisms and soot models for laminar atmospheric-pressure ethylene–air flames
journal, January 2009

  • Mehta, R. S.; Haworth, D. C.; Modest, M. F.
  • Proceedings of the Combustion Institute, Vol. 32, Issue 1
  • DOI: 10.1016/j.proci.2008.06.149

Modeling soot formation from solid complex fuels
journal, October 2018


Combustion kinetics of coal chars in oxygen-enriched environments
journal, March 2006