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Title: STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION

Abstract

This report is part on the ongoing effort at Brown University and Ohio State University to develop structure based models of coal combustion. A very fundamental approach is taken to the description of coal chars and their reaction processes, and the results are therefore expected to have broad applicability to the spectrum of carbon materials of interest in energy technologies. This quarter, our work on structure development in carbons continued. A combination of hot stage in situ and ex situ polarized light microscopy was used to identify the preferred orientational of graphene layers at gas interfaces in pitches used as carbon material precursors. The experiments show that edge-on orientation is the equilibrium state of the gas/pitch interface, implying that basal-rich surfaces have higher free energies than edge-rich surfaces in pitch. This result is in agreement with previous molecular modeling studies and TEM observations in the early stages of carbonization. The results may have important implications for the design of tailored carbons with edge-rich or basal-rich surfaces. In the computational chemistry task, we have continued our investigations into the reactivity of large aromatic rings. The role of H-atom abstraction as well as radical addition to monocyclic aromatic rings has been examined,more » and a manuscript is currently being revised after peer review. We have also shown that OH radical is more effective than H atom in the radical addition process with monocyclic rings. We have extended this analysis to H-atom and OH-radical addition to phenanthrene. Work on combustion kinetics focused on the theoretical analysis of the data previously gathered using thermogravametric analysis.« less

Authors:
;
Publication Date:
Research Org.:
Federal Energy Technology Center, Morgantown, WV (US); Federal Energy Technology Center, Pittsburgh, PA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
781790
Report Number(s):
DE-FG22-96PC96249-11
TRN: AH200123%%464
DOE Contract Number:  
FG22-96PC96249
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 3 May 2000
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; AROMATICS; ATOMS; CARBONIZATION; CHARS; COAL; COMBUSTION; COMBUSTION KINETICS; PHENANTHRENE; PITCHES

Citation Formats

Robert H. Hurt, and Eric M. Suuberg. STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION. United States: N. p., 2000. Web. doi:10.2172/781790.
Robert H. Hurt, & Eric M. Suuberg. STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION. United States. doi:10.2172/781790.
Robert H. Hurt, and Eric M. Suuberg. Wed . "STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION". United States. doi:10.2172/781790. https://www.osti.gov/servlets/purl/781790.
@article{osti_781790,
title = {STRUCTURE-BASED PREDICTIVE MODEL FOR COAL CHAR COMBUSTION},
author = {Robert H. Hurt and Eric M. Suuberg},
abstractNote = {This report is part on the ongoing effort at Brown University and Ohio State University to develop structure based models of coal combustion. A very fundamental approach is taken to the description of coal chars and their reaction processes, and the results are therefore expected to have broad applicability to the spectrum of carbon materials of interest in energy technologies. This quarter, our work on structure development in carbons continued. A combination of hot stage in situ and ex situ polarized light microscopy was used to identify the preferred orientational of graphene layers at gas interfaces in pitches used as carbon material precursors. The experiments show that edge-on orientation is the equilibrium state of the gas/pitch interface, implying that basal-rich surfaces have higher free energies than edge-rich surfaces in pitch. This result is in agreement with previous molecular modeling studies and TEM observations in the early stages of carbonization. The results may have important implications for the design of tailored carbons with edge-rich or basal-rich surfaces. In the computational chemistry task, we have continued our investigations into the reactivity of large aromatic rings. The role of H-atom abstraction as well as radical addition to monocyclic aromatic rings has been examined, and a manuscript is currently being revised after peer review. We have also shown that OH radical is more effective than H atom in the radical addition process with monocyclic rings. We have extended this analysis to H-atom and OH-radical addition to phenanthrene. Work on combustion kinetics focused on the theoretical analysis of the data previously gathered using thermogravametric analysis.},
doi = {10.2172/781790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {5}
}