Computer-aided molecular design study of coal model molecules. 3. Density simulation for model structures of bituminous Akabira coal

Autor:	Kazuo Nakamura, Satoru Murata, Masakatsu Nomura, Masahiro Miura, Tiaoling Dong
Rok vydání:	1993
Předmět:	Chemistry business.industry General Chemical Engineering Energy Engineering and Power Technology Mineralogy Carbon-13 NMR Solvent Fuel Technology Chemical engineering Asphalt Design study Molecule Coal business Pyrolysis Macromolecule
Zdroj:	Energy & Fuels. 7:1123-1127
ISSN:	1520-5029 0887-0624
Popis:	The physical density of a macromolecular model (C 390 H 362 O 38 ) for Japanese bituminous Akabira coal, which was previously constructed on the basis of the combined data of its Curie-point pyrolysis and CP/MAS 13 C NMR, and of four kinds of the systematically modified models in the linkage fashion was estimated by the method using computer-aided molecular design (CAMD) software which we have previously proposed. The results suggest that (a) molecules consisting of a linear structure with branches are more suitable as the models, compared with those involving some cyclized parts due to the cross-linked bonds, and (b) medium-sized molecules yielded by fragmentation of the macromolecular model to some extent may be considered as the representatives for the solvent extractable parts in the coal
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::24bd2fbd4fd7ada0394cad2ef7181037 https://doi.org/10.1021/ef00042a061 Zobrazit plný text záznamu