HFO-1234yf热解的反应分子动力学模拟.pdfVIP

HFO-1234yf热解的反应分子动力学模拟 摘要：HFO-1234yf(2，3，3，3- 四氟丙烯)作为一种新型环保工质，将得到广泛应用。但国内外学者对其热稳定性研究甚少。本文采用R eaxFF力场，在不同温度条件下对HFO-1234yf的热解特性进行了分子动力学模拟研究。结果表明HFO- 1234yf分子中C-F键、C-H键及C- C键的断裂是热解的起始反应，HF是主要产物，有四种生成路径。高温同时促进了含石墨烯结构且分子 量较大的碳团簇形成。产物中还有CF H、CF≡CH、CF≡CF和H 等四种小分子形成。本文还计算了HFO- 3 2 1234yf分子内的键离能，为后续的实验研究提供理论基础。 关键字：热解；ReaxFF ；反应分子动力学；HFO-1234yf Thermal Decomposition of HFO-1234yf from reactive molecular dynamics simulations 1 1 1 1 2 Cao Yu , Chao LIU , Zhang Hao , Xu Xiaoxiao , Qibin LI （1. Key Laboratory of Low-grade Energy Utilization Technology System, Ministry of Education, College of Power Engineer, Chongqing University, Chongqing 400030, China; 2. College of Aerospace Engineering, Chongqing University, Chongqing 400030, China） Abstract: HFO-1234yf is a promising refrigerant for its environmentally friendly characteristic. However, there is little study on its thermal stability. So a series of molecular dynamics simulations are performed to study the thermal decomposition characteristics of the HFO-1234yf under the different conditions by using ReaxFF reactive force field. The results show that the cleavages of carbon-carbon, carbon-hydrogen and carbon-fluorine are initiation reactions. It is found that the main product is HF and its three formation pathways are observed. The larger carbon cluster containing graphene-related structure is found under high temperatures. Other small molecular products including CF H, CF≡CH, CF≡CF and H are also observed. 3 2 The bond dissociation energies of HFO-1234yf are calculated in order to provide theoretical basis for further research. Keywords: HFO-1234yf, thermal decomposition, ReaxFF, reactive dynamics simulations.