67.石炭の溶媒膨潤のコンピュータシミュレーション

抄録

Upper Freeport coal, one of Argonne Premium Coal Samples, was extracted with a carbon disulfide-N-methyl-2-pyrrolidinone mixed solvent at room temperature. The extract obtained was further fractionated with pyridine to get pyridine-insoluble (PI) fraction. The PI fraction is known to swell in methanol and benzene, although it is a part of the extracts, i.e., a solvent-soluble constituent. A computer simulation method of solvent swelling of the PI fraction is proposed. The swelling behavior was estimated from the volume increase followed by conformational changes of the aggregates of the PI by introducing a swelling solvent, methanol. The swelling ratio estimated from the simulation was consistent with the experimental value observed by a vapor sorption measurement. Physical network structure of coal extract fraction is discussed.