A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure
- SRI International, Menlo Park, CA (USA)
Experimental results have recently shown that bond scission of coal structures under liquefaction conditions is not limited to spontaneous thermal scission and that hydrogen transfer from a solvent or coal radical (radical hydrogen transfer, or RHT) must now be added to the H-transfer processes that can bring about hydrogenolysis of strong bonds. In this paper, the authors use thermochemical considerations to help delineate the factors that control this competition between (1) RHT, (2) a sequence of elimination of a free H atom followed by addition of the free H atom, and (3) the reverse of radical disproportionation (RRD). These various reactions have been included in a mechanistic numerical model for describing the cleavage of strong (i.e. nonthermolyzable) bonds using dinaphthylmethane as the substrate.
- DOE Contract Number:
- FG22-84PC70810; FG22-86PC90908
- OSTI ID:
- 6963407
- Journal Information:
- Energy and Fuels; (USA), Vol. 4:2; ISSN 0887-0624
- Country of Publication:
- United States
- Language:
- English
Similar Records
Factors controlling hydrogenolysis in coal liquefaction: Quarterly report No. 3 for the period January 1, 1987 to March 31, 1987. [1,2'dinaphthylmethane]
Factors controlling hydrogenolysis in coal liquefaction: Quarterly report No. 1 for the period July 16, 1986 to September 30, 1986
Related Subjects
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
COAL LIQUEFACTION
NUMERICAL ANALYSIS
CALCULATION METHODS
CHEMICAL BONDS
DATA ANALYSIS
HYDROGEN TRANSFER
MATHEMATICAL MODELS
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
DATA
INFORMATION
LIQUEFACTION
MATHEMATICS
NUMERICAL DATA
010405* - Coal
Lignite
& Peat- Hydrogenation & Liquefaction
990200 - Mathematics & Computers