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

Erguang Huo, Chao Liu, Xiaoxiao Xu, Qibin Li, Chaobin Dang, Shukun Wang and Cheng Zhang

Energy, 2019, vol. 185, issue C, 1154-1162

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/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.

Keywords: HFO-1336mzz(Z); ReaxFF; H2O; Molecular dynamics simulations; Oxidation decomposition (search for similar items in EconPapers)
Date: 2019
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (9)

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0360544219314823
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:185:y:2019:i:c:p:1154-1162

DOI: 10.1016/j.energy.2019.07.140

Access Statistics for this article

Energy is currently edited by Henrik Lund and Mark J. Kaiser

More articles in Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().