复杂气相化学反应动力学的数值模拟  

Numerical simulation of chemical kinetics for the complex gas-phase reactions

作　　者：齐斌[1] 王竹青[1] 

机构地区：[1]陕西师范大学化学与材料科学学院,陕西西安710062

出　　处：《计算机与应用化学》2008年第8期993-995,共3页Computers and Applied Chemistry

摘　　要：用VBA与Matlab编写程序,数值模拟了复杂气相化学反应动力学过程。该程序不但能实时显示输出结果,还有灵敏度分析、估计误差传递等功能。用该程序计算了海洋大气边界HO_2自由基的浓度及日变化曲线。计算得到的HO_2自由基的浓度水平及日变化规律在方法误差范围内与实验测定结果基本一致。A computational program was compiled based on VBA and Matlab to simulate chemical kinetics process for complex gasphase reactions. The program can give real-time results and has function of sensitivity analysis and estimation of the error transmission. The diumal profile of HO2 radicals in the marine boundary layer was calculated using the program and the results were in agreement with those measured experimentally within the error bar of the two methods.

关 键 词：VBA MATLAB 蒙特卡罗算法 化学动力学 数值模拟 

分 类 号：O6[理学—化学]