A Study of Oxidation Process of Pyrene by ReaxFF Molecular Dynamics Simulation
The oxidation process of pyrene(A4)was studied by reactive force field molecular dynamics(ReaxFF MD).The effect of catalyst in the oxidation process was investigated and the detailed oxidation mechanism of A4 was investigated.The results show that the ring opening is mainly carried out at the free-edge site,where dehydro-genation and oxygenation are more likely to occur.As the number of rings increases,the number of hydrogen at-oms in the ring decreases gradually.The number of hydrogen atoms decreases more significantly when the last ring is opened.
pyrenecatalyst oxidationoxidation mechanismreactive force field molecular dynamics
万方数据
维普
