Chemistry of large molecules
- Sandia National Labs., Albuquerque, NM (USA)
Knowledge of coal molecular structure is important in the understanding of coal reactivity. Computer-aided Molecular Design (CAMD) has been used to create and study three-dimensional models of several postulated coal structures (Given, Wiser, Solomon, and Shinn). Using molecular dynamics calculations, the minimum-energy conformations for each structural model have been compared. The physical densities of the minimum-energy conformations have been calculated, and are in agreement with experimental evidence. The frequencies of cross-linking hydrogen bonds have been evaluated for these structures. Finally, we have also begun to use CAMD to study model polymeric compounds, whose structure and reactivity may give new insights into coal conversion processes. 15 refs., 5 figs., 2 tabs.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (USA)
- Sponsoring Organization:
- DOE/DP
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5725219
- Report Number(s):
- SAND-89-2401C; CONF-891081--3; ON: DE90000813
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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Lignite
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99 GENERAL AND MISCELLANEOUS
990220 -- Computers
Computerized Models
& Computer Programs-- (1987-1989)
ACTIVATION ENERGY
B CODES
BITUMINOUS COAL
BLACK COAL
BOND ANGLE
BOND LENGTHS
CARBONACEOUS MATERIALS
COAL
COMPUTER CODES
DIMENSIONS
ENERGY
ENERGY SOURCES
FOSSIL FUELS
FUELS
LENGTH
MATERIALS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE