以便澄清 CF3H 的化学抑制机制,试验性、理论的研究在这份报纸分别地被进行。第一,在有 CF3H 增加的低压力 laminar premixed 公寓甲烷火焰的燃烧种类被同步加速器放射测量分子的横梁团 spectrometry (SR-MBMS ) 试验性地。CF3H 的火抑制化学被燃烧激进分子和中介的选择察觉在试验性的过程调查。第二,量化学计算被执行与自由的基一起为 CF3H unimolecular 分离反应和 CF3H 的反应计算势能表面(足) 哦并且在 B3LYP/6-311++G * 的 H * 并且 QCISD (T)/6-311++G ** 层次。最后, CF3H 的化学抑制机制被把理论计算与试验性的测量作比较讨论。
In order to clarify the chemical suppression mechanisms of CF3H, experimental and theoretical studies were conducted respectively in this paper. Firstly, the combustion species in low pressure laminar premixed flat methane flames with CF3H addition is measured by synchrotron radiation molecular beam mass spectrometry (SR-MBMS) experimentally. Fire suppression chemistry of CF3H is investigated by selective detection of combustion radicals and intermediates in experimental process. Secondly, quantum chemistry calculations are performed to calculate the potential energy surfaces (PES) for the CF3H unimolecular dissociation reaction and reactions of CF3H with free radical OH and H at the B3LYP/6-311-F +G** and QCISD(T)/6-311++G** levels. Finally, the chemical suppression mechanism of CF3H was discussed by comparing the theoretical calculation with experimental measurement.