Kinetic Study of Phenyl and Acetylene Addition Reaction

Abstract Detailed temperature and pressure dependent rate constants of phenyl and acetylene addition reaction were calculated under RRKM-ME theory. Results show that pressure dependence has strong influence on the reaction in HACA mechanism. C8H7 radicals, such like 2-phenyl-vinyl radical and 2-vinyl-phenyl radical, are not stable under 1 atm or lower pressure and 1800 K or higher temperature and Bittner-Howard HACA route and modified-Frenklach HACA route are both important at this situation. Only at relatively high pressure and lower temperature, Bittner-Howard HACA route and modified-Frenklach HACA route will be relatively important. However, the traditional Frenklach HACA route is not only dominate at high temperature, but also important at 1 atm or lower pressure and 1200 K or higher temperature. © 2020, Science Press. All right reserved.