Publications Details

Chemistry of large molecules

Carlson, G.A.

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.