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Coal

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Full-Text Articles in Chemical Engineering

Development And Application Of A Correlation Of 13c Nmr Chemical Structural Analyses Of Coal Based On Elemental Composition And Volatile Matter Content, Dominic Genetti, Thomas H. Fletcher, Ronald J. Pugmire Jan 1999

Development And Application Of A Correlation Of 13c Nmr Chemical Structural Analyses Of Coal Based On Elemental Composition And Volatile Matter Content, Dominic Genetti, Thomas H. Fletcher, Ronald J. Pugmire

Faculty Publications

13C NMR spectroscopy has been shown to be an important tool in the characterization of coal structure. Important quantitative information about the carbon skeletal structure is obtained through 13C NMR spectral analysis of coal. Solid-state 13C NMR analysis techniques have progressed beyond the mere determination of aromaticity and can now describe features such as the number of aromatic carbons per cluster and the number of attachments per aromatic cluster. These 13C NMR data have been used to better understand the complicated structure of coal, to compare structural differences in coal, tar, and char, and to model …

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Modeling Nitrogen Release During Devolatilization On The Basis Of Chemical Structure Of Coal, Dominic Genetti, Thomas H. Fletcher Jan 1999

Modeling Nitrogen Release During Devolatilization On The Basis Of Chemical Structure Of Coal, Dominic Genetti, Thomas H. Fletcher

Faculty Publications

A model that predicts the amount and distribution between tar and light gas of nitrogen released during devolatilization has been developed and incorporated into the chemical percolation devolatilization (CPD) model. This work represents the first volatile nitrogen release model developed on the basis of 13C NMR measurements of coal structure. This work also represents the first volatile nitrogen release model evaluated by comparing model predictions with chemical structural features of the char (determined by 13C NMR spectral analyses). The model is limited to nitrogen release during primary pyrolysis, and assumes that all light-gas nitrogen is HCN. Model predictions …

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Modeling Soot Derived From Pulverized Coal, Alexander L. Brown, Thomas H. Fletcher Jan 1998

Modeling Soot Derived From Pulverized Coal, Alexander L. Brown, Thomas H. Fletcher

Faculty Publications

A semiempirical model has been developed for predicting coal-derived soot. The main feature of the model is a transport equation for soot mass fraction. Tar prediction options include either an empirical or a transport equation approach, which directly impacts the source term for soot formation. Also, the number of soot particles per unit mass of gas may be calculated using either a transport equation or an assumed average. Kinetics are based on Arrhenius rates taken from published measurements. Radiative properties are calculated as a function of averaged optical constants, predicted gas temperatures, predicted gas densities, and the soot mass fractions. …

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Nitrogen Transformations In Coal During Pyrolysis, Simon R. Kelemen, Martin L. Gorbaty, P J. Kwiatek, Thomas H. Fletcher, Mathew Watt, Mark S. Solum, Ronald J. Pugmire Jan 1998

Nitrogen Transformations In Coal During Pyrolysis, Simon R. Kelemen, Martin L. Gorbaty, P J. Kwiatek, Thomas H. Fletcher, Mathew Watt, Mark S. Solum, Ronald J. Pugmire

Faculty Publications

X-ray photoelectron spectroscopy (XPS) was used to identify and quantify the changes in organically bound nitrogen forms present in the tars and chars of coals after pyrolysis. For fresh coal, pyrrolic nitrogen is the most abundant form of organically bound nitrogen, followed by pyridinic, quaternary, and amino types. Some of the quaternary nitrogen species initially present in coal are lost upon mild pyrolysis, prior to hydrocarbon devolatilization. These quaternary species are attributed to pyridinic or basic nitrogen species associated with hydroxyl groups from carboxylic acids or phenols. A portion of the quaternary nitrogen species is lost at the very earliest …

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Release Of Inorganic Material During Coal Devolatilization, Larry L. Baxter, Reginald E. Mitchell, Thomas H. Fletcher Jan 1997

Release Of Inorganic Material During Coal Devolatilization, Larry L. Baxter, Reginald E. Mitchell, Thomas H. Fletcher

Faculty Publications

Experimental results presented in this paper indicate that coal devolatilization products convectively remove a fraction of the nonvolatile components of inorganic material atomically dispersed in the coal matrix. Results from three facilities burning six different coals illustrate this mechanism of ash transformation and release from coal particles. Titanium is chosen to illustrate this type of mass release from coal particles on the basis of its low volatility and mode of occurrence in the coal. During moderate rates of devolatilization (104 K/s heating rate), no significant loss of titanium is noted. At more rapid rates of heating/devolatilization (105 K/s) …

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Nitrogen Release During Coal Combustion, Thomas H. Fletcher, Larry L. Baxter, Reginald E. Mitchell, Robert H. Hurt Jan 1996

Nitrogen Release During Coal Combustion, Thomas H. Fletcher, Larry L. Baxter, Reginald E. Mitchell, Robert H. Hurt

Faculty Publications

Experiments in entrained flow reactors at combustion temperatures are performed to resolve the rank dependence of nitrogen release on an elemental basis for a suite of 15 U.S. coals ranging from lignite to low-volatile bituminous. Data were obtained as a function of particle conversion, with overall mass loss up to 99 % on a dry, ash-free basis. Nitrogen release rates are presented relative to both carbon loss and overall mass loss. During devolatilization, fractional nitrogen release from low-rank coals is much slower than fractional mass release and noticeably slower than fractional carbon release. As coal rank increases, fractional nitrogen release …

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Conversion Of Coal Tar To Soot During Coal Pyrolysis In A Post-Flame Environment, Thomas H. Fletcher, Jinliang Ma, Brent W. Webb Jan 1996

Conversion Of Coal Tar To Soot During Coal Pyrolysis In A Post-Flame Environment, Thomas H. Fletcher, Jinliang Ma, Brent W. Webb

Faculty Publications

Coal pyrolysis experiments were performed in the postflame region of a CH4/H2/air flat-flame burner operating under fuel-rich conditions, where the temperature and gas compositions were similar to those in the near-burner region of a large-scale coal-fired furnace. Volatiles released from the coal particles formed a cloud of soot particles at high temperatures in the absence of oxygen. The soot particles in the cloud were collected at different residence times using a water-cooled, nitrogen-quenched suction probe. Test variables included the reaction temperature and coal type. Soot yields in terms of weight percentage of dry ash-free coal were measured based on bulk …

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Chen, W., L. D. Smoot, S. C. Hill, And T. H. Fletcher, “Global Rate Expression For Nitric Oxide Reburning. Part 2,” Energy And Fuels, 10, 1046-1052 (1996)., Wei Chen, L Douglas Smoot, Scott C. Hill, Thomas H. Fletcher Jan 1996

Chen, W., L. D. Smoot, S. C. Hill, And T. H. Fletcher, “Global Rate Expression For Nitric Oxide Reburning. Part 2,” Energy And Fuels, 10, 1046-1052 (1996)., Wei Chen, L Douglas Smoot, Scott C. Hill, Thomas H. Fletcher

Faculty Publications

An investigation of a global reburning-NO reaction, sum(CiHj) + NO => HCN + . . ., which is a reduction pathway of nitric oxide (NO) by reaction with gaseous hydrocarbons, was conducted. The global reburning-NO rate expression was deduced from a combination of elemental reactions. The global rate expression and its rate constants were then determined by correlating predicted species profiles from simple hydrocarbon flames. This global reburning-NO rate constant can be expressed as 2.7x106 exp(-18,800/RT) (gmol/cm3 s). This expression and constants are applicable to atmospheric pressure with an equivalence ratio range of 1.0-2.08 …

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A Computational Method For Determining Global Fuel-No Rate Expressions. Part 1, Wei Chen, L Douglas Smoot, Thomas H. Fletcher, Richard D. Boardman Jan 1996

A Computational Method For Determining Global Fuel-No Rate Expressions. Part 1, Wei Chen, L Douglas Smoot, Thomas H. Fletcher, Richard D. Boardman

Faculty Publications

Global chemical reaction rates used in the modeling of NOx formation in comprehensive combustion codes have traditionally been obtained through correlation of experimental data. In this paper, a computational approach for obtaining global rates is presented. Several premixed flames were simulated, and sensitivity analysis of species concentration profiles was used to suggest global pathways in fuel-nitrogen conversion to NO. Based on these analyses, the global reaction rates were formulated. The predicted species concentration profiles and their derivatives were then used in the determination of the global rate constants. The correlation of rate constants for the two fuel-NO global rates …

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Effects Of Pyrolysis Heating Rate On Intrinsic Reactivities Of Coal Chars, Thomas K. Gale, Calvin H. Bartholomew, Thomas H. Fletcher Jan 1996

Effects Of Pyrolysis Heating Rate On Intrinsic Reactivities Of Coal Chars, Thomas K. Gale, Calvin H. Bartholomew, Thomas H. Fletcher

Faculty Publications

The main objective of this work was to determine the effects of pyrolysis heating rate on intrinsic O2 reactivity of coal chars. Relationships of intrinsic reactivity to other pyrolysis conditions and char physical and chemical structure were also investigated, and empirical correlations were obtained. Two different entrained flow reactors (a flat flame methane/air burner and a drop tube reactor) were used to prepare chars under a variety of different pyrolysis conditions at maximum particle temperatures and heating rates of 840-1627 K and 104 to 2x105 K/s, respectively. Intrinsic reactivities of a lignite and two bituminous coal chars …

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Chemical Structure Of Coal Tar During Devolatilization, Thomas H. Fletcher, Mathew Watt Jan 1996

Chemical Structure Of Coal Tar During Devolatilization, Thomas H. Fletcher, Mathew Watt

Faculty Publications

Three coals of different rank were pyrolyzed in a drop-tube reactor at a maximum temperature of 900 K and a residence time of 160 ms. The coal and char were analyzed with solid-state 13C NMR. The tar was dissolved in deuterated methylene chloride. It was found that the tar was only partially soluble in CD2Cl2. The nonsoluble tar portion was analyzed in the same manner as the coal and char, while the soluble tar portion was analyzed using a recently developed high-resolution 13CNMRtechnique developed for liquid phases. The tar structure was found to be significantly …

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Thermophoretic Sampling Of Coal-Derived Soot Particles During Devolatilization, Jinliang Ma, Thomas H. Fletcher, Brent W. Webb Jan 1995

Thermophoretic Sampling Of Coal-Derived Soot Particles During Devolatilization, Jinliang Ma, Thomas H. Fletcher, Brent W. Webb

Faculty Publications

Thermophoretic sampling of soot particles formed during high-temperature coal devolatilization is performed in order to examine soot particle sizes and shapes. Coal particles are injected along the centerline of a laminar flow flat flame burner, where a fuel-rich methane-air flame is used as a heat source. Volatiles released from the coal particles form a cloud of soot particles at high temperatures in the absence of oxygen. A carbon-coated microscope grid is briefly inserted into the soot cloud, where the temperature gradient between the soot particles and the cold grid surface causes the migration of soot particles and results in deposition. …

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The Impact Of Coal Pyrolysis On Combustion, Peter R. Solomon, Thomas H. Fletcher Jan 1994

The Impact Of Coal Pyrolysis On Combustion, Peter R. Solomon, Thomas H. Fletcher

Faculty Publications

The pyrolysis process has impacts throughout coal combustion. The roles of pyrolysis in various aspectsof the coal combustion process are described, including the devolatilization yield, nitrogen release, softening and swelling, soot formation, and char reactivity. These processes can be understood and quantitatively predicted using recently developed network pyrolysis models that describe the transformation of the coal's chemical structure. The models are described and examples of their predictive ability for important coal combustion phenomena are presented.

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An Overview Of Acerc Research In Fuel Characterization And Reaction Mechanisms, Ronald J. Pugmire, Thomas H. Fletcher Jan 1993

An Overview Of Acerc Research In Fuel Characterization And Reaction Mechanisms, Ronald J. Pugmire, Thomas H. Fletcher

Faculty Publications

A major objective of the Advanced Combustion Engineering Research Center is the development and verification of data on fuel characterization and reaction mechanisms and rates that can be incorporated into submodels for use in the comprehensive combustion codes. As technology has advanced, the levels of analytical sophistication has also advanced, making it possible to augment the existing body of information with new data. From this new data it is possible to draw new insights regarding the complex nature of coal and the various processes associated with combustion. The ACERC program has made it possible to bring different disciplines together to …

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Progress In Coal Pyrolysis, Peter R. Solomon, Thomas H. Fletcher, Ronald J. Pugmire Jan 1993

Progress In Coal Pyrolysis, Peter R. Solomon, Thomas H. Fletcher, Ronald J. Pugmire

Faculty Publications

The heterogeneous nature of coal and the complexity of the pyrolysis process have made it very difficult to perform unambiguous experiments to determine the rates and mechanisms in coal pyrolysis. However, recent years have seen a number of new experimental and theoretical approaches which shed new light on the subject. This paper considers the recent progress on kinetics, the formation of volatile products, network models, cross-linking, rank effects, and the ‘two-component’ model of coal structure. Recent experiments which measured coal particle temperatures at high heating rates provide reasonable agreement on kinetic rate constants. These rates also agree with those derived …

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Chemical Structural Features Of Pyridine Extracts Of The Argonne Premium Coals Using 13c Nmr Spectroscopy, Thomas H. Fletcher, S Bai, Ronald J. Pugmire, Steven Wood, David M. Grant Jan 1993

Chemical Structural Features Of Pyridine Extracts Of The Argonne Premium Coals Using 13c Nmr Spectroscopy, Thomas H. Fletcher, S Bai, Ronald J. Pugmire, Steven Wood, David M. Grant

Faculty Publications

Soxhlet extractions were performed on the eight Argonne Premium coals using pyridine purged with argon and followed by a novel washing procedure to remove the pyridine. Mass closure (extracts plus residues) on duplicate experiments accounted for 94-96% of the original coal, repeatable to within 2%. Chemical structural features determined from 13C NMR analyses of the extracts and residues showed more attachments per aromatic cluster for the residues, indicating a greater degree of covalent bonding in the residue than in the extract. 1H NMR analysis of the extracts showed a gradual increase in the hydrogen aromaticity with rank, along …

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Chemical Structure Of Char In The Transition From Devolatilization To Combustion, Thomas H. Fletcher, Mark S. Solum, David M. Grant, Ronald J. Pugmire Jan 1992

Chemical Structure Of Char In The Transition From Devolatilization To Combustion, Thomas H. Fletcher, Mark S. Solum, David M. Grant, Ronald J. Pugmire

Faculty Publications

Coal devolatilization experiments are generally conducted separately from char oxidation experiments, and the relationship between the chars generated in the two types of research is often ignored. However, char is one of the most important products of coal devolatilization and must be characterized as a function of temperature and heating rate in a manner similar to that for gaseous devolatilization products. The chemical structure of the parent coal directly affects devolatilization behavior. In this work, the chemical structure of chars from five coals of different rank are examined, and implications on char reactivity are discussed. Chars were obtained as a …

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