计算包含详细反应机理的复杂反应流问题仍然是十分费时的,已有的反应流计算方法通常采用简化的化学反应机理。传统的机理简化方法大多基于反应条件的稳态假设,如主量组分分析法等。近年来,一种基于自适应化学理论的机理简化的新方法被提出。该方法根据设定的化学精度要求,可实现详细反应机理的最优简化。对Sn/O/H/N/C/Cl详细反应机理的简化结果表明Sn+CO2=SnO+CO和Sn+O2=SnO+O为机理中影响Sn氧化最重要的两个基元反应。
The detailed simulation of complex reacting flows remains computationally prohibitive. There have been important recent advances in kinetic model reduction based on Quasi-steady-state approximation approach. Recently, a new model reduction based on Adaptive Chemistry (AdapChem) concept was proposed. This formulation ensures that the solution to the integer program is the smallest possible reduced model consistent with the user-set tolerances. This paper presented a kinetic model of tin oxidation in Sn/O/H/N/C/Cl system. The result of model reduction shows Sn+CO2=SnO+CO and Sn+O2=SnO+O are key reactions for this mechanism.