不同方案求解非线性化学动力学方程组的比较

在一个简化的气相化学模式的基础上，比较了Hybrid、QSSA、Sklarew三种计算方案求解非线性化学动力学方程组的差异，并引入误差分配和线性组合两种质量守恒技术，分析它们对模拟结果的影响。研究结果表明：不同方案对有机烃类浓度的计算几乎没有影响，但对其它气态物浓度有一定的影响。用QSSA和Slarew方案预测的结果更为相近，而采用Hybrid方案得到的气态物浓度的平衡时间略为提前。从计算效率来看，QSSA方案优于其它两种方案，两种质量守恒技术均能改善模拟结果。

A Comparison of Different Schemes for Solving Nonlinear Chemical Kinetic Equations

Based on a simplified gaseous chemical model, the Hybrid, QSSA and Sklarew schemesare used to solve nonlinear chemical kinetic equations, and the results of different methodsare compared. Also, the mass conservation techniques, such as error distribution and linearcombination are applied to study their influence on the modeling results. It is found thatthree schemes make no difference to the calculations of the concentration of hydrocarbon,but some difference to those of other gaseous species. The result predicted from QSSA issimilar to that from Sklarew, and the balance time of concentration of gaseous species isshorter for Hybrid than that for other two schemes. As a result, the mass conservationtechniques can further improve the results. The error distribution technique is suitable forHybrid and QSSA, and the linear combination is more suitable for QSSA.