A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of HFO-1336mzz(Z)

Abstract

A series of ReaxFF molecular dynamics simulations are performed to investigate the pyrolysis mechanisms of HFO-1336mzz(Z). Five initiation reaction pathways are observed in the process of pyrolysis. By comparing the activation energy of the reactions, the ground state CF3CH=CHCF3 exciting into the triplet state CF3CH-CHCF3 is the main initial reaction pathway with the activation energy of 238.553 kJ mol−1. HF and C2F2 are the dominant products and other final products including CF4, CHF3 and C2F4 are detected in the process of pyrolysis as well. The intra-molecular elimination (1, 2-elimination), radical attacking mechanism and radical combination reaction are three formation mechanisms of HF. The formation mechanism of C2F2 is slightly different from HF, including fluorine transfer reaction, radical combination reaction and defluorination. By the kinetic analysis of HFO-1336mzz(Z) pyrolysis, the pre-exponential factor and activation energy are obtained from ReaxFF simulations.