中文摘要：

应用量子化学从头算方法,在B3LYP/6-311＋＋G（d,p）水平上,对CF3H与火焰相互作用的动力学过程进行了研究,建立了CF3H灭火过程中HF生成量的定量预测模型;采用原位光谱诊断方法对CF3H熄灭乙醇火焰过程中HF的浓度变化进行了研究;并通过HF生成量理论预测值与实验值的对比分析验证了预测模型的可靠性.理论分析和实验测量结果表明,CF3H灭火过程中产生HF的主要路径为CF3H＋.H反应;且在100～400℃之间,HF的生成速率随着温度的提高而迅速增加;超过400℃时,HF生成速率和温度的相关性减弱.

英文摘要：

Trifluoromethane（CF3H,HFC-23） is used commonly now in fire extinguishing agent market.However,when CF3H is discharged into the fire protection area,HF will be produced by the interaction between the flame and CF3H.HF not only has severe erosion to the apparatus,but also makes serious harm to the people in fire scene.In this paper,the decomposition process and the fire extinguishing mechanism of CF3H were calculated by ab initio method at B3LYP/6-311＋＋G（d,p） level and the model for predicting HF productive amount was proposed.And then,by in-situ spectral diagnostics method,the concentration of HF was measured real-timely when CF3H was discharged into cup-burner to extinguish alcohol fire.Finally,by comparing the theoretical prediction results with experimental results,the reliability of HF production predicting model was proved.The studies in this paper not only deepen the understand for the HF productive mechanism,but also gave a strong support for the decrease of HF productive amount and instruct the optimization of CH3H fire extinguishing system designation.