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

被引：40

作者：

Huo, Erguang ^{[1
]}

Liu, Chao ^{[1
]}

Xu, Xiaoxiao ^{[1
]}

Li, Qibin ^{[1
]}

Dang, Chaobin ^{[2
]}

Wang, Shukun ^{[1
]}

Zhang, Cheng ^{[1
]}

机构：

[1] Chongqing Univ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Minist Educ, Chongqing 400030, Peoples R China

[2] Univ Tokyo, Dept Human & Engn Environm Studies, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778563, Japan

来源：

ENERGY | 2019年 / 185卷

基金：

中国国家自然科学基金;

关键词：

HFO-1336mzz(Z); ReaxFF; H2O; Molecular dynamics simulations; Oxidation decomposition; REACTIVE MOLECULAR-DYNAMICS; THERMAL-DECOMPOSITION; FLAMMABILITY LIMITS; FORCE-FIELD; REAXFF; COMBUSTION; PYROLYSIS; TEMPERATURE; HFO-1234YF; GAS;

D O I：

10.1016/j.energy.2019.07.140

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A series of ReaxFF-MD simulations are employed to illuminate the oxidation mechanism of HFO-1336mzz(Z) as an environmentally friendly refrigerant in O-2/H2O environment. The results showed that H2O molecule has a significant impact on the HFO-1336mzz(Z) oxidation reactions and promotes the rate of HFO-1336mzz(Z) oxidation decomposition. H2O 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 CO2F 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. (C) 2019 Elsevier Ltd. All rights reserved.

引用

页码：1154 / 1162

页数：9

共 40 条

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[Anonymous], ASHRAE UNEP C ROAD C

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