Structure-Based Predictive Model for Coal Char Combustion Quarterly Technical Progress Report: January - March 1997

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During the second quarter of this project, progress was made on both major technical tasks. Three parallel efforts were initiated on the modeling of carbon structural evolution. Structural ordering during carbonization was studied by a numerical simulation scheme proposed by Alan Kerstein involving molecular weight growth and rotational mobility. Work was also initiated to adapt a model of carbonaceous mesophase formation, originally developed under parallel NSF funding, to the prediction of coke texture. This latter work makes use of the FG-DVC model of coal pyrolysis developed by Advanced Fuel Research to specify the pool of aromatic clusters that participate in … continued below

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Hurt, R.; Calo, J.; Essenhigh, R.; Hadad, C. & Stanley, E. June 25, 1997.

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During the second quarter of this project, progress was made on both major technical tasks. Three parallel efforts were initiated on the modeling of carbon structural evolution. Structural ordering during carbonization was studied by a numerical simulation scheme proposed by Alan Kerstein involving molecular weight growth and rotational mobility. Work was also initiated to adapt a model of carbonaceous mesophase formation, originally developed under parallel NSF funding, to the prediction of coke texture. This latter work makes use of the FG-DVC model of coal pyrolysis developed by Advanced Fuel Research to specify the pool of aromatic clusters that participate in the order/disorder transition. Boston University has initiated molecular dynamics simulations of carbonization processes and Ohio State has begun theoretical treatment of surface reactions. Experimental work has also begun on model compound studies at Brown and on pilot-scale combustion systems with widely varying flame types at OSE. The work on mobility / growth models shows great promise and is discussed in detail in the body of the report.

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33 p.; Other: FDE: PDF; PL:

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OSTI as DE98051840

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  • Other Information: PBD: 25 Jun 1997

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  • June 25, 1997

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Hurt, R.; Calo, J.; Essenhigh, R.; Hadad, C. & Stanley, E. Structure-Based Predictive Model for Coal Char Combustion Quarterly Technical Progress Report: January - March 1997, report, June 25, 1997; Providence, Rhode Island. (https://digital.library.unt.edu/ark:/67531/metadc698074/: accessed April 13, 2026), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.

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