2-06　多環芳香族化合物の空気酸化機構

抄録

Autoxidation mechanism for methyl-hexabenzocoronene was investigated by a reactive molecular hyperdynamics simulation. The simulation results at 270°C and 0.1 MPa for 16 ns were consistent with weight gain and product distribution experimentally obtained at 270°C and 0.1 MPa in 30 minutes. The atom trajectory analyses indicated that hydrogen peroxide and water play critical roles to form oxygen-containing functional groups, which could be overlooked in conventional autoxidation mechanisms.