一种基于基团贡献法的气体GWP计算方法  

Gas GWP Calculation Method Based on Group Contribution Method

作　　者：张聪 陈庆国[1] 林林[1] 邱睿 ZHANG Cong, CHEN Qingguo, LIN Lin, QIU Rui(Harbin University of Science and Technology, Harbin 150080, China)

机构地区：[1]哈尔滨理工大学,黑龙江哈尔滨150080

出　　处：《绝缘材料》2018年第10期78-82,共5页Insulating Materials

摘　　要：为了对潜在SF_6替代气体进行筛选,采用基团贡献法计算含有碳碳不饱和键、氢元素等官能团的气体与大气中OH自由基的反应速度。利用气体与OH自由基的反应速度算出气体的大气寿命,并使用密度泛函理论(DFT)在原子和分子层面上计算出气体的辐射效率(RE),然后结合气体的大气寿命与RE值计算出气体的全球变暖潜能值(GWP)。结果表明:使用基团贡献法计算气体的大气寿命相比传统的过渡态法具有计算速度快、计算成本低以及精度高等优点,将计算结果与实验结果进行对比,证明基于基团贡献法可以准确地计算大气寿命,使用DFT方法可以计算出气体的RE值,然后结合气体的RE值和大气寿命可以准确地计算出气体的GWP值。In order to search the potential SF_6 substitute gases, the group contribution method was used to calculate the reaction rate of the gas containing carbon-carbon unsaturated bonds, hydrogen and other functional groups with OH radicals in the atmosphere. The atmospheric lifetime of gas was calculated using the reaction rate, and the radiant efficiency（RE） value of gas was calculated from using density functional theory（DFT）. Then the global warming potential value（GWP） of gas was calculated combining its atmospheric lifetime and RE value. The results show that the group contribution method is faster,cheaper, and more accurate than the traditional transition state method for calculating the atmospheric lifetime of gas. It is proved that the atmospheric lifetime can be accurately calculated based on the group contribution method by comparing the calculation results with experimental results. The RE value can be calculated by the DFT method, and then the GWP value can be accurately calculated combining the RE value and atmospheric lifetime.

关 键 词：SF_6替代气体 基团贡献法 气体辐射效率 大气寿命 GWP 

分 类 号：TM213[一般工业技术—材料科学与工程]