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Experimental and ReaxFF-based molecular dynamics studies of the reaction of oxygen with DR-2 as a low global warming potential working fluid
  • +4
  • Neng Tao,
  • Yuan Cheng,
  • Song Lu,
  • Haoran Xing,
  • Muhammad Shahid,
  • Siuming Lo,
  • Heping Zhang
Neng Tao
University of Science and Technology of China
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Yuan Cheng
University of Science and Technology of China
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Song Lu
University of Science and Technology of China
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Haoran Xing
University of Science and Technology of China
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Muhammad Shahid
University of Science and Technology of China
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Siuming Lo
City University of Hong Kong
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Heping Zhang
University of Science and Technology of China
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Abstract

The cis-1,1,1,4,4,4-hexafluoro-2-butene (DR-2 or HFO-1336mzz(Z)) is a novel environmentally friendly working fluid with appropriate physicochemical characteristics. The present work firstly investigates decomposition mechanism and thermal stability of DR-2 under the atmosphere containing oxygen (O2) and high temperature experimentally. The oxidative degradation features of DR-2 were explored at the temperature of 473-1073 K and the products were monitored by GC-MS and IC. The experimental and ReaxFF-based molecular dynamics results demonstrated the promotion effects of O2 on the DR-2 decomposition. The participation of O2 molecules was supposed to lower the initial thermal decomposition temperature by 240 K approximately and also would increase the number of products such as hydrogen fluoride (HF), but the enhancement effect was weakened by the increasing reaction temperature. The reasonable Arrhenius parameters calculated from the first-order kinetic analyses-based reactive molecular dynamics (RMD) simulations. Combined with density functional theory, the pathways of initial oxidation decomposition product firstly observed in the experimental and RMD simulations were proposed in this study. These results may pave the way for further study of DR-2 as a working fluid with lower global warming potential.

Peer review status:UNDER REVIEW

13 May 2021Submitted to International Journal of Quantum Chemistry
13 May 2021Submission Checks Completed
13 May 2021Assigned to Editor
26 Jun 2021Review(s) Completed, Editorial Evaluation Pending
05 Jul 2021Editorial Decision: Revise Minor
13 Jul 20211st Revision Received
15 Jul 2021Assigned to Editor
15 Jul 2021Submission Checks Completed
15 Jul 2021Reviewer(s) Assigned
20 Jul 2021Review(s) Completed, Editorial Evaluation Pending
20 Jul 2021Editorial Decision: Revise Minor
20 Jul 20212nd Revision Received
22 Jul 2021Assigned to Editor
22 Jul 2021Submission Checks Completed
22 Jul 2021Reviewer(s) Assigned