The oxidation decom position mechanisms of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O2/H2O environment. (15th October 2019)

• Record Type: Journal Article
• Authors: Huo, Erguang; Liu, Chao; Xu, Xiaoxiao; Li, Qibin; Dang, Chaobin; Wang, Shukun; Zhang, Cheng
• Is Part Of: Energy. Volume 185(2019)
• Page Start: 1154
• Page End: 1162
• Publication Date: 2019-10-15
• Subjects: HFO-1336mzz(Z) -- ReaxFF -- H2O -- Molecular dynamics simulations -- Oxidation decomposition; Power resources -- Periodicals; Power (Mechanics) -- Periodicals; Energy consumption -- Periodicals; 333.7905
• DOI: 10.1016/j.energy.2019.07.140
• Languages: English
• ISSNs: 0360-5442

Abstract

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.