Theoretical and experimental studies on the combustion mechanism of Trans-1, 3, 3, 3-tetrafluoroprop-1-ene

Rui Zhai, Zhao Yang, Yubo Chen, Biao Feng, Zijian Lv and Wenzhong Zhao

Energy, 2019, vol. 189, issue C

Abstract: The combustion mechanism of trans-1,3,3,3-tetrafluoroprop-1-ene (R1234ze(E)) has been investigated theoretically and experimentally. Firstly, The theoretical model of R1234ze(E) combustion was revealed in unimolecular decomposition, collision with oxygen, and addition with radicals (hydrogen and hydroxyl radical). All the reaction pathways were calculated by density function theory method on M06-2X/6–311 + G (d, p) level. Then, combustion experiments were performed to verify the transformation law of volume fractions of R1234ze(E), CO, CO2 and O2 as the volume fractions of R1234ze(E) were changed from 8.4% to 13.6%. Combined with the theoretical calculation model, a mechanism map was established for the combustion reaction of R1234ze(E) into stable products (electric spark ignition, 298.15 K, 1 bar). Furthermore, new chemical reaction equations were proposed to describe the stoichiometric combustion of R1234ze(E) in different conditions.

Keywords: R1234ze(E); Combustion mechanism; Theoretical; Experiment (search for similar items in EconPapers)
Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:189:y:2019:i:c:s0360544219317827

DOI: 10.1016/j.energy.2019.116087

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