Comprehensive Theoretical and Experimental Studies on the CF3H Fire-extinguishing Mechanism  

作　　者：周晓猛 周彪 

机构地区：[1]College of Environmental Science and Engineering, Nankai University, Tianjin 300071, China

出　　处：《Chinese Journal of Chemistry》2011年第7期1335-1340,共6页中国化学（英文版）

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）.

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.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.

关 键 词：HALON CF3H fire-suppression mechanism quantum chemistry molecular beam mass spectrometry 

分 类 号：TQ569[化学工程—炸药化工] TQ533.9