MODELING OF COAL STRUCTURE BY USING COMPUTER-AIDED MOLECULAR DESIGN

Knowledge of coal molecular structure is important in the understanding of coal conversion and coal reactivity. Computer-aided Molecular Design (CAMD) has been used to create and study 3-dimensional models of several postulated coal molecular structures (Given, Wiser, Solomon, and Shinn). Using molecular dynamics calculations, a minimum-energy conformation for each structural model has been determined. Other characteristics of the resulting coal structures such as physical density and hydrogen bond frequency have also been defined. Future applications of this new tool, including combination molecular/macromolecular models and interactions of the models with solvent molecules, will be outlined.