Modeling of coal structure using computer-aided molecular design

Conference · Sat Dec 31 23:00:00 EST 1988

OSTI ID:6022881

Carlson, G A; Granoff, B

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 3-dimensional models of several postulated coal structures. Using molecular dynamics calculations, a minimum-energy conformation for each structural model has been determined. Characteristics of the resulting coal structures will be discussed. Interactions of the structures with polar and non- polar solvent molecules are being explored to provide insight into coal pre-conversion chemistry. Future studies possible with this new tool will be outlined. 9 refs., 2 figs., 1 tab.

• Research Organization: Sandia National Labs., Albuquerque, NM (USA)
• DOE Contract Number: AC04-76DP00789
• OSTI ID: 6022881
• Report Number(s): SAND-89-0725C; CONF-890902-4; ON: DE89011511
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
010600* -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990210 -- Supercomputers-- (1987-1989)
CARBONACEOUS MATERIALS
COAL
COMPUTER ARCHITECTURE
COMPUTER-AIDED DESIGN
ENERGY SOURCES
FOSSIL FUELS
FUELS
MATERIALS
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
REACTIVITY