It is still a challenge to elucidate the dominant reaction pathways of pyrolysis of polymer via utilizing experimental analysis alone because pyrolysis of polymer involves a number of complicated reactions. A complementary way to investigate pyrolysis of polymer is possible via combinating computer simulation with conventional experimental characterization. In this paper

ReaxFF molecular dynamics(ReaxFF-MD)simulations were used to clarify the pyrolysis process of a dipropargyl ether of bisphenol A based boron-containing polymer(PB). The results from ReaxFF-MD simulation were then compared with the data obtained from experiments. The order of the break of chemical bond in the PB thermoset was obtained by observing the structural changes during cook-off simulation. The main small molecule products found in the simulation included CH4

H2O

H2 and CO. In addition

typical mechanisms for the formation of small molecules were observed via simulating and tracking their generation processes. This ReaxFF-MD simulation complemented experimental characterization of PB thermoset pyrolysis and provided detail predictions of evolution of pyrolyzed products at the atomistic level.