Influence of water on HFO-1234yf oxidation pyrolysis via ReaxFF molecular dynamics simulation

摘要

The effect of water molecules on HFO-1234yf oxidation pyrolysis was investigated by ReaxFF-molecular dynamics simulation from 1900 to 4200 K. The initial pyrolysis of HFO-1234yf starts around 2500 K and the water molecules participate in chemical reactions at 2800 K when the reactants pyrolysis reached the highest reaction rate. The primary products including HF, COF2 and CO2 are observed at 2600, 2700 and 2900 K, respectively. The influence of water molecules on products is mainly reflected in the promotion activity on the conversion from COF2 to CO2 and the generation of HF molecules. Four formation pathways are observed and calculated to further elucidate the procedure of pyrolysis. The main conversion process from H2O to HF is the center dot F + H2O = HF+center dot OH reaction, and the paths from H2O to center dot OH radical and COF2 to center dot CFO radical which are promoted by center dot F and center dot H radical, respectively, have relatively low energy barriers of 10.44 and 40.29 kJ/mol, and both reaction processes released HF molecules.