分别运用总括非均相反应机理和详细非均相反应机理,结合均相反应机理(包括285种气相组分,1 074个气相可逆基元反应)来模拟C3H8在CVI工艺条件下炭纤维表面热解炭的沉积过程,进而对实验中的气相组分和热解炭的形成过程进行预测.总括非均相反应机理对炭沉积反应进行了简化处理,气相中的烃组分直接在表面脱氢沉积为热解炭;而详细非均相反应机理则利用表面基元反应来描述热解炭沉积过程,包括66种表面组分和250个表面基元反应.本文以C3H8为炭源,N2为稀释气体,温度1 173～1 323 K、低压(2.6 kPa)和滞留时间为0.5 ～4 s条件下的连续搅拌釜反应器为模型进行模拟,气相组成和沉积动力学两方面的预测与实验结果都较好吻合.计算表明在该设定条件下热解炭的前驱体主要为不饱和小分子(C2H2和C2H4)和甲基,进而利用这些组分定量解释热解炭的沉积动力学.
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