Publications Details

Molecular modeling studies of bituminous coal structure

Carlson, G.A.

Computer-aided molecular design (CAMD) has been used to define the structural conformations and intramolecular interactions of bituminous coal models. Molecular dynamics studies have produced representative minimum energy conformations for several published molecular models. These studies show the importance of van der Waals (vdW) and hydrogen-bonding interactions as cohesive forces responsible for the three-dimensional (folded) structures of the coal methods. Calculations on pairs of small ring compounds representative of those found in coal clusters demonstrate that aromatics exhibit stronger vdW interactions compared with saturated ring compounds. Correlations of the vdW interactions compared with saturated ring compounds. Correlations of vdW interactions with boiling points also show differences between aromatics and saturated rings. 23 refs., 2 figs., 1 tab.