毕业论文（设计）HFO-1234yf热解的反应分子动力学模拟.docVIP

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ReaxFF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CF3H、CF≡CH、CF≡CF和H2等四种小分子形成。本文还计算了HFO-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 Cao Yu1, Chao LIU1, Zhang Hao1, Xu Xiaoxiao1, Qibin LI2 （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 CF3H, CF≡CH, CF≡CF and H2 are also observed. 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. 基金项目：国家自然科学基金资助项目（No.和 No 作者简介：曹宇（1993-），男，湖南人，硕士研究生，主要从事工质热稳定性的分子动力学模拟研究。 0 前言 随着温室效应不断加剧，地球气候已经大大超出地球生态警戒线，为应对气候混乱状态，欧盟的[1]《移动空调指令》和《含氟气体法》规定在2011年以后，GWP（温室效应潜值）超过150的制冷剂将被禁止。在2017年，则禁止所有汽车使用GWP超过150的制冷剂。目前常用的，以HFC-134a为代表的第三代制冷剂GWP值都在1400左右，远远达不到控制温室效应的标准。HFO-1234yf 分子量和 HFC-134a 相近，应用于汽车空