抄録
A computer-aided molecular design method was utilized to evaluate the change in macromolecular structure and association of a model molecule of brown coal along with a progress of moisture release. The calculated molecular conformation showed an extensive shrinkage of the size from the initial expanded to the contracted as well as deformation of the shape with a decrease in the number of water molecules interacting with the model molecule. The conformation change was found to be irreversible and sensitive to the number of water molecules. It was also found that the hydrogen bonding interaction plays a relatively important role in formation and stabilization of the structure of the model molecule as well as interactions between the model molecule and water.
