High Temperature Pyrolysis of Toluene under Electromagnetic Fields at Different Frequencies

To investigate the influence of electromagnetic (EM) fields on toluene decomposition, ReaxFF molecular dynamics simulations have been performed. With Arrhenius analysis, it is observed that Arrhenius parameters can be influenced by EM fields, characterizing a microwave frequency selectivity. On the basis of the collision theory, it is found that the frequency selectivity is due to the perturbation of the orientation factor and collision frequency of a related reaction caused by the polarization effect of electric fields. The rotation performance of toluene dipoles has been studied under microwaves at different frequencies. The normalized amplitude of time evolution of toluene dipoles under microwave conditions is independent of microwave frequency, while the phase lag between the EM field and the time evolution increases along with the rising frequency. Compared with the condition without microwave, introducing EM fields can reduce the total population of C–C bonds and restrain carbon buildup of pyrolysis residue. Finally, a combined EM field with rotation angle of 90° was constructed. It is shown that the combined EM field introduces less influence than a conventional EM field with a rotation angle of 180°.