主催: 日本エネルギー学会, 石炭科学部会, コークス工学研究部会, 重質油部会
共催: 日本学術振興会 石炭・炭素資源利用技術第 148 委員会, 化学工学会 エネルギー部会, （公財）北九州観光コンベンション協会, ガス化部会, 燃焼部会, 「エネルギー学」部会
会議名: 第55回石炭科学会議
回次: 55
開催地: 北九州国際会議場
開催日: 2018/10/29 - 2018/10/30
p. 34-35
The objective of this study is to construct three dimensional aggregated structural model of bituminous coal to clarify the mechanism of relaxation of coal aggregation by heating. Our approach consists of a combination of experimental and simulational mehod. We obtained two dimensional average molecular structures of fractionation samples which were obtained by acetone, pyridine, and magic solvent (CS2/NMP mix solvent) extraction of coal. Two types of three dimensional aggregated structures of each fraction were constructed by Molecular Dynamics (MD) simulation where the interactions among molecules are considered. Since the calculated Tg (glass transition temperature) calculated for the cubic-cell is closer to the experimental Tg than the one for the orthorhombic-cell, it is suggested that the former cell is more suitable for the prediction of three-dimensional coal structure.
