アスファルテン分子の凝集挙動(<総説特集>アスファルテンの凝集)

概要

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Nature of asphaltene aggregates, and behaviors of dissociation of the aggregates by heating and/or soaking in solvents, were analyzed by using molecular mechanics and molecular dynamics calculation methods. The energy-minimum conformation calculated for the asphaltene obtained from a vacuum residue showed that structures aggregated through several noncovalent interactions are the most stable. The simulation by heating without solvents showed that even at 400℃ some stable aggregates remained. Aliphatic chains and polar functional groups contributed to the stability of aggregates, as well as stacking interactions between aromatic clusters. The simulation with solvents showed that in quinoline at 300℃, some stacking interactions could be disrupted, while, in 1-methylnaphthalene it was not observed. The relaxation behavior of asphaltene aggregates in quinoline simulated by the above calculation was in good agreement with the decrease in coke yield in quinoline in autoclave experiments. Thus, nature of asphaltene aggregates can be deeply related to the reactivity of asphaltene.
一般社団法人日本エネルギー学会の論文
2007-10-20