铬/氢/氧燃烧火焰中的热力学参数计算和平衡分析

CALCULATION OF THERMODYNAMIC PARAMETERS AND EQUILIBRIUM ANALYSIS FOR Cr/H2/O2 FLAME

为研究含铬废物在焚烧过程的氧化行为,用Gaussian98软件计算了七个气态铬氧化物和氢氧化物从200K到6000K的热力学参数,焓差和熵。并对燃氧比分别为0.95,0.80和0.60的三个焚烧工况进行了热力学平衡分析,火焰温度从800K到2500K。计算结果表明,随着燃氧比的降低,高温下六价铬的含量增加,在2100K左右达到最大值。

The thermodynamic parameters of seven gaseous chromium oxides and oxyhydroxides were calculated for application to the Cr-containing waste incineration process. The program Gaussian 98 was employed to calculate thermodynamic parameters, the enthalpy and the entropy for gaseous chromium compounds with the temperature ranging from 200 K to 6000 K. The thermodynamic equilibrium calculations have been made with the equivalence ratios 0.95, 0.80 and 0.60 at the flame temperature range from 800 K to 2500 K. The equilibrium results appear that, with the equivalence ratio decreasing, the fraction of Cr(6+) increases in high temperature, and reaches up to its maximal value at about 2100 K.