在Maple平台上应用最小二乘法估算动力学参数

以大量实验数据为基础在Maple平台上运用最小二乘法,估算了气相苯加氢反应中反应速率常数及苯的吸附平衡常数,结果较为满意;并且估算了CO与Cl_2在活性炭表面上催化合成光气的反应中动力学的最优参数,计算值与实验值的最大相对误差不超过5%;最后推算了NO与H_2反应的反应速度方程式,计算值与文献值很相似。应用这种方法既克服手工计算的繁琐、工作量大的缺点,还能提高计算的精度,大大地方便了化学反应速率式的确定。

Application of Maple to evaluate kinetic parameters with the least square method used

Based on the sufficient experimental data and with the least square method used,the rate constant for the reaction of gaseous benzene with hydrogen and the absorption constant of benzene were evaluated with Maple,and the calculated values are fairly satisfied. With this method parameters contained in kinetic equation for the catalyzed reaction of carbon monoxide with chlorine,which occurred on the surface of activated charcoal,are optimized,and the maximum relative error between the calculated values and the experimental data is less than 5%.Finally the rate equation for the reaction of nitrous oxide with hydrogen is determined,and the calculated values are similar to those from literature concerned.It was proven that application of this method could help researchers not only avoid tedious and enormous calculation tasks but also improve calculation precision,and determine rate equations more conveniently as well.