Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study

被引：9

作者：

Wang, Shukun ^{[1
]}

Huo, Erguang ^{[2
]}

Guan, Zhengjun ^{[1
]}

Cai, Shouyin ^{[3
]}

机构：

[1] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China

[2] Suzhou Univ Sci & Technol, Sch Phys Sci & Technol, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Techn, Suzhou 215009, Peoples R China

[3] Yangzhou Univ, Coll Elect Energy & Power Engn, Yangzhou 225127, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1223卷

基金：

中国国家自然科学基金;

关键词：

HFO-1234yf; Iso-butane; Organic Rankine Cycle; Pyrolysis; Thermal stability; MAIN-GROUP THERMOCHEMISTRY; THERMODYNAMIC ANALYSIS; WORKING FLUID; DECOMPOSITION MECHANISM; THERMAL-DECOMPOSITION; HFO-1336MZZ(Z); OXIDATION; OPTIMIZATION; HYDROCARBONS; REFRIGERANT;

D O I：

10.1016/j.comptc.2023.114098

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

HFO-1234yf/iso-butane mixture is a promising working fluid of organic Rankine cycle, but the working fluid will be pyrolyzed under the high temperature heat source. In this study, the pyrolysis mechanism of HFO-1234yf/isobutane mixture was studied by using density functional theory method and ReaxFF reactive force field. The initial pyrolysis reactions of HFO-1234yf and iso-butane, the pyrolysis process, the effects of HFO-1234yf to isobutane ratio and temperature on the pyrolysis of HFO-1234yf/iso-butane mixture were investigated. The results indicated that the iso-butane of the HFO-1234yf/iso-butane mixture inhibited the pyrolysis of HFO-1234yf, the thermal stability of HFO-1234yf/iso-butane mixture was better than that of pure HFO-1234yf. Therefore, HFO1234yf/iso-butane mixture has better thermal stability than HFO-1234yf and can match higher temperature heat source.

引用

页数：8

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