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Comprehensive Theoretical and Experimental Studies on the CF3H Fire-extinguishing Mechanism
  • ISSN号:1001-604X
  • 期刊名称:《中国化学:英文版》
  • 时间:0
  • 分类:TQ569[化学工程—炸药化工] TQ533.9[化学工程—煤化学工程]
  • 作者机构:[1]College of Environmental Science and Engineering, Nankai University, Tianjin 300071, China
  • 相关基金:Project supported by the National Natural Science Foundation of China (No. 50706018) and Tianjin Research Program of Application Foundation and Advanced Technology (No. 08JCYBJC10700).
中文摘要:

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。

英文摘要:

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.

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期刊信息
  • 《中国化学:英文版》
  • 主管单位:
  • 主办单位:中国化学会
  • 主编:
  • 地址:上海市枫林路354号中科院上海有机化学研究所
  • 邮编:200032
  • 邮箱:
  • 电话:021-54925243
  • 国际标准刊号:ISSN:1001-604X
  • 国内统一刊号:ISSN:31-1547/O6
  • 邮发代号:4-646
  • 获奖情况:
  • 中国期刊方阵“双高”期刊
  • 国内外数据库收录:
  • 美国化学文摘(网络版),荷兰文摘与引文数据库,美国科学引文索引(扩展库),日本日本科学技术振兴机构数据库,英国英国皇家化学学会文摘
  • 被引量:175