探讨了利用CHEMKIN4.1与FLUENT6.2软件耦合预测烟道中气相汞氧化过程。根据气相汞的氧化模型，结合CHEMKIN的敏感性分析方法对Hg0氧化化反应机制进行了分析，得到与汞氧化关联度高的反应。对烟气中不同Cl2 和HCl浓度下汞的氧化进行了数值计算，模拟获得了汞在三维圆柱烟道内的浓度分布以及温度对汞氧化的影响规律，并与相关的实验结果进行了比较。结果表明：耦合计算很好地解决了计算流体力学(computation fluid dynamics，CFD)与复杂反应动力学机制结合的问题，少量Cl2对单质汞氧化的促进作用明显优于HCl，单质汞氧化率较高的温度窗口集中在950~1 150 K。

The numerical simulation for the oxidation of the elemental mercury in flue gas using CHEMKIN4.1 coupled with FLUENT6.2 software was discussed. According to the oxidizing model of the elemental mercury vapor, the reactions which were in close relationship with mercury oxidation were determined by the sensitivity analysis method in CHEMKIN. The mercury oxidation was simulated under the atomsphere with different concentration of Cl2 and HCl. The three- dimensional concentration distribution of mercury within the cylindrical stack and the impact of the temperature on the mercury oxidation were also obtained. The simulated results were compared with the ralated experimental results. The results show that coupling calculation solves the problem of the combination of the computation fluid dynamics (CFD) with the complex kinetic mechanism, the promotion effect of a small amount of Cl2 on the oxidation of elemental mercury is much better than HCl, the temperature window for the higher oxidizing rate of the elemental mercury focused on the 950~1 150 K.

国家重点基础研究发展计划项目(973项目)(2006CB200302)；国家自然科学基金项目(50976049)；教育部留学回国人员科研启动基金资助。