CAMD STUDY OF COAL MODEL MOLECULES .1. ESTIMATION OF PHYSICAL DENSITY OF COAL MODEL MOLECULES

An improved method to estimate the physical density of the coal model molecules using CAMD (computer-aided molecular design) software is proposed. The calculated density of styrene oligomer (C88H90) by this method was 1.02-1.04 g.cm-3, agreeing with the measured value of the amorphous part of polystyrene, 1.04-1.065 g.cm-3. This method was applied to simplified coal model molecules, and the relationship between the calculated density and the structure of the model molecules was studied. The calculated density was found to strongly depend on the length of the bridges of the model molecules.