Coal, model calculation

Aromaticity of coal molecules increases with coal rank. Calculations based on several models indicate that the number of aromatic carbons per cluster varies from nine for lignite to 20 for low volatile bituminous coal, and the number of attachments per cluster varies from three for lignite to five for subbituminous through medium bituminous coal. The value is four for low volatile bituminous (21). 

Accurate knowledge of compositions of particles released by pollution sources is required by receptor modelers, e.g., for Chemical Mass Balances (CMBs). To improve model calculations, we have developed a source-composition library of data from journals, reports, and unpublished work. The library makes the data readily available and also helps to identify what new data are most needed. The library includes data for 21 studies of coal-fired plants. These data were used to investigate effects of coal type, pollution control device, and particle size on plant emissions. 

Figures 4 and 5 present model calculations for a Montana Rosebud coal-fired, potassium carbonate seeded combustor operated under slightly fuel-rich conditions (equivalence ratio = 1.09). Note that KPO2 and KPO3 are the dominant neutral phosphorus species at all temperatures. Negative ion chemistry is dominated by PO2 and PO3 below 2000 K, phosphorus species negative ions outnumber free electrons. The only negative ion which Is comparable in concentration to PO2 is Fe02 and then only at the upper temperature range. The sharp temperature falloff of Fe02 Is caused by the stability of condensed Iron containing species.

Figure 4. Model calculation of neutral phosphorus species for MHD combustion of Montana rosebud coal under fuel-rich conditions equivalence ratio = 1.09, O...

Table 1. Constants Used in Coal Combustion Model Calculations ...

The hrst hve chapters (Part 1) present an overview of some methods that have been used in the recent hterature to calculate rate constants and the associated case studies. The main topics covered in this part include thermochemistry and kinetics, computational chemistry and kinetics, quantum instanton, kinetic calculations in liquid solutions, and new applications of density functional theory in kinetic calculations. The remaining hve chapters (Part II) are focused on apphcations even though methodologies are discussed. The topics in the second part include the kinetics of molecules relevant to combustion processes, intermolecular electron transfer reactivity of organic compounds, lignin model compounds, and coal model compounds in addition to free radical polymerization. 

M. Greenfeld described unique laboratory experiments designed to stimulate and understand the complex chemistry of in-situ coal gasification. Developed at the Alberta Research Council, the gasification simulator was heavily instrumented with calorimeters and gas chromatographs to determine the enthalpy, composition, and kinetics of formation of the product gases. Computer techniques were used to calculate mass and heat balances and to test kinetic models. 

Each person should find the remaining parameters and physical property data for this material required to solve the three models [Eqs. (8.14), (8.19), and (8.20)] for the erosive wear of a coal slurry that is, each person will have three calculations to do and three erosion rates as a result. Assume that the test temperamre is 343°C, the slurry velocity is 100 m/s, and the angle of attack is 50°. 

Four model compounds, n-undecane, tetralin, cis/trans decalin and mesitylene, and a natural gas condensate from the North Sea were also cracked. Analyses and the reference code key of the coal-based feedstocks and the gas condensate are given in Table 1. Paraffin, naphthene, and aromatic-type analyses were calculated from gas chromatographic analyses of the partially hydrogenated anthracene oil and gas condensate whereas, mass spectrometric analysis was performed on the two coal extract hydrogenates and their further hydrogenated products. 

Particulate emissions data for 21 studies of coal-fired power plants were compiled for use in receptor models. Enrichment factors were calculated (relative to Al) with respect to the earth s crust (EFcrust) and to the input coal (EFcoai). Enrichment factors for input coals relative to crustal material were also calculated. Enrichment factors for some elements that are most useful as tracers of coal emissions (e.g., As, Se) vary by more than ten-fold. The variability can be reduced by considering only the types of plants used in a given area, e.g., plants with electrostatic precipitators (ESPs) burning bituminous coal. For many elements (e.g., S, Se, As, V), EFcrust values are higher for plants with scrubbers than for plants with ESPs. For most lithophiles, EFcrust values are similar for the coarse (>2.5 ym) and fine (<2.5 ym) particle fractions. 

The above calculations show a carbon loss of about 4 percent of the coal feed, primarily as fines produced by carbon attrition or by the shrinkage of the coal feed. As coal particle feed size increases the attritted carbon increases (note t in Eq. 21 is proportional to d ) but the elutriated carbon (Eq. 19) decreases. Carbon losses can therefore be minimized by the judicious choice of coal feed size. The simplified model presented above yields the following expression for the optimum size ... 

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