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《Materials Review》 2018-S1
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Mechanism of Thermal Decomposition of Working Fluid HFO-1216

ZHANG Liyuan;LIU Chao;GAO Kunfeng;ZHANG Hao;Key Laboratory of Low-grade Energy Utilization Technology & System,Ministry of Education,College of Power Engineering,Chongqing University;  
The pyrolytic feature of hexafluoropropylene(HFO-1216,CF3 CF=CF2)was performed by utilizing ReaxFF molecular dynamics(RMD)simulations under different temperature conditions and the result was compared by density functional theory(DFT)simulations.The result indicates that the main path of the beginning reaction is the ground state molecular CF3 CF=CF2 being excited into the triple state CF3 CF-CF2.The effect of temperature on the pyrolytic product was discussed.The main products of the pyrolysis are CF4 and CF2=CF2,while there is also the formation of three small molecules,F2,CF3-CF3 and CF≡CF.The formation of CF4 has four mechanisms,the reaction of the free radical attacking,inter-molecular elimination,intra-molecular elimination(1,2-elimination and 2,3-elimination),and the reaction of the combination of the free radicals.The formation mechanism of C2 F4 differs from one of CF4,including radical attacking mechanisms,radical combination reaction and defluorination.Our work presents the mechanism of thermal decomposition of HFO-1216 from a molecule level and provides a reference for studying the thermal stability of organic working fluids.
【Fund】: 拔尖创新人才培养计划-基于SBE&S实验班培养能动类专业拔尖创新人才
【CateGory Index】: TB61
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