Coal thermolysis modeling: The effects of restricted diffusion on thermal reaction pathways
The technique of model compound immobilization by covalent surface attachment is being employed to investigate the potential impact of restricted diffusional mobility on the thermal reactivity of coal. This restricted mobility may be imposed in coal as a consequence of its cross-linked, macromolecular structure. A detailed study of the thermolysis of surface-immobilized bibenzyl showed that the rate of unimolecular C-C homolysis is similar to that in fluid phases. Recent studies have foucused on the thermally induced, free radical chain decomposition reactions for surface-immobilized 1,3-diphenylpropane and 1,4-diphenylbutane. For 1,4-diphenylbutane both the reaction rate and product composition are strongly dependent on surface coverage and, hence, the proximity of 1.4-diphenylbutane molecules and hydrogen abstracting radicals on the surface. The rates and selectivities of these key bimolecular reaction steps on the surface might also be affected by the structure of neighboring molecules. In the current study, we are beginning to probe this feature by examining the influence of the structure of co-attached aromatic molecules such as biphenyl and diphenylmethane on the reaction rate and regioselectivity in the thermolysis of 1,4-diphenylbutane. 7 refs. , 1 fig., 2 tabs.
- Research Organization:
- Oak Ridge National Lab., TN (USA)
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 5864225
- Report Number(s):
- CONF-890902-3; ON: DE89011229
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
010600* -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
AROMATICS
CARBONACEOUS MATERIALS
CHALCOGENIDES
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COAL
DECOMPOSITION
DIFFUSION
ENERGY SOURCES
FOSSIL FUELS
FUELS
KINETICS
MATERIALS
MINERALS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
RADICALS
REACTION KINETICS
SILICA
SILICON COMPOUNDS
SILICON OXIDES
SURFACES
YIELDS