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Title: A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure

Abstract

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.

Authors:
;  [1]
  1. SRI International, Menlo Park, CA (USA)
OSTI Identifier:
6963407
DOE Contract Number:  
FG22-84PC70810; FG22-86PC90908
Resource Type:
Journal Article
Journal Name:
Energy and Fuels; (USA)
Additional Journal Information:
Journal Volume: 4:2; Journal ID: ISSN 0887-0624
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; 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

Citation Formats

Malhotra, R, and McMillen, D F. A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure. United States: N. p., Web. doi:10.1021/ef00020a010.
Malhotra, R, & McMillen, D F. A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure. United States. https://doi.org/10.1021/ef00020a010
Malhotra, R, and McMillen, D F. . "A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure". United States. https://doi.org/10.1021/ef00020a010.
@article{osti_6963407,
title = {A mechanistic numerical model for coal liquefaction involving hydrogenolysis of strong bonds. Rationalization of interactive effects of solvent aromaticity and hydrogen pressure},
author = {Malhotra, R and McMillen, D F},
abstractNote = {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.},
doi = {10.1021/ef00020a010},
url = {https://www.osti.gov/biblio/6963407}, journal = {Energy and Fuels; (USA)},
issn = {0887-0624},
number = ,
volume = 4:2,
place = {United States},
year = {},
month = {}
}