Computer studies of coal molecular structure
CAMD (computer-aided molecular design) modeling of coal is beginning to show promise in providing computational results for comparison with data from various experimental techniques. In work to date, the importance of hydrogen-bonding in defining and maintaining three-dimensional structure in coal has been clearly demonstrated, and the less well-recognized, but apparently considerable, role of van der Waals interactions has been noted. The strengths, as well as the weaknesses, of various molecular models in representing accurately the average structure of bituminous coal have been explored. The importance of three-dimensional cross-linking in defining porosity within coal is implied by the current results, and some profitable future directions of CAMD research have been outlined. Because of the intimate relationship of structure to reactivity, accurate knowledge of coal structure is key to understanding the processes involved in coal conversion. Coal-solvent interactions during initial reactions of coal must be heavily influenced by the details of cross-linked structure. Solvent effectiveness will be strongly related to the non-covalent-bonded interactions in coal (such as hydrogen bonding and van der Waals interactions) that must be disrupted for swelling to occur. Likewise, the recently-demonstrated effectiveness of highly dispersed catalysts in the liquefaction process is likely to be intimately connected to characteristics of coal structure and porosity that may be determined by CAMD methods. Thus, continued computer modeling of coal structure and new studies of coal-solvent and coal-catalyst interactions may make important contributions to the understanding and definition of superior coal conversion processes in the future. 18 refs., 1 fig., 1 tab.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (USA)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (USA)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5539649
- Report Number(s):
- SAND-90-2197C; CONF-910902--1; ON: DE91011323
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
010600* -- Coal
Lignite
& Peat-- Properties & Composition
ACTIVATION ENERGY
BITUMINOUS COAL
BLACK COAL
CARBONACEOUS MATERIALS
CATALYSIS
CHEMICAL BONDS
CHEMICAL REACTIONS
COAL
COAL GASIFICATION
COAL LIQUEFACTION
COMPUTER-AIDED DESIGN
COMPUTERIZED SIMULATION
CROSS-LINKING
DESIGN
DISSOLUTION
ELEMENTS
ENERGY
ENERGY SOURCES
FOSSIL FUELS
FUELS
GASIFICATION
HYDROGEN
LIQUEFACTION
MATERIALS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NONMETALS
POLYMERIZATION
POROSITY
SIMULATION
SWELLING
THERMOCHEMICAL PROCESSES
THREE-DIMENSIONAL CALCULATIONS
VAN DER WAALS FORCES