The oxidation decom position mechanisms of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment. (15th October 2019) - Huo, Erguang
Abstract: A series of ReaxFF-MD simulations are employed to illuminate the oxidation mechanism of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2 /H2 O environment. The results showed that H2 O molecule has a significant impact on the HFO-1336mzz(Z) oxidation reactions and promotes the rate of HFO-1336mzz(Z) oxidation decomposition. H2 O molecule can react with H and O radicals to form OH radical and will provide more H atoms to combine with F radicals to generate HF molecule. The OH radical plays a crucial role in the HFO-1336mzz(Z) oxidation reactions because the reactivity of OH radical. CO2, COF2 and HF are dominant products and the other radicals COF, O, F, CF3 and CO2 F have a significant impact on the HFO-1336mzz(Z) oxidation reactions. The chemical equations of HFO-1336mzz(Z) oxidation in different conditions are presented to expound the comprehensive oxidation mechanism. Highlights: Oxidation decomposition mechanism of HFO-1336mzz(Z) are investigated by ReaxFF-MD. The effect of temperature and H2 O molecule number on the products are discussed. HF, COF2 and CO2 are the main products. The chemical equations of HFO-1336mzz(Z) oxidation decomposition are discussed.