| The atmosphere is a very complex system. It contains a great number of chemical species and reations.The transient species such as free radicals, is of faster reaction rate and short life. Numerical simulation was an important research method in atmospheric chemistry. It was used to calculate the concentration of transient species and simulate dynamics of atmospheric chemistry.With VBA and Matlab mix programming technology, used Excel forms as the input and output contact surface, compiled computational procedure, and used it in simulating the concentration and the diurnalvariation of the atmospheric transient state species. VBA procedure read the reaction mechanism information (including response species, response equation coefficient, reactant initial density, constant of action, elementary reaction and so on) in the Excel form, and established two m files. One m file is the function file. It included the function name, the ODEs' dimension and the ordinary differential equation. Another is the command file. It was used to solve the function file. And used VBA langues to begin the ActiveX automation service function of Matlab, and used the Execute method to execute order document. Then Matlab operation result was transmited to VBA variable, and output to the Excel form. Calculated the dynamics curve of peroxy radical and the water effect curve of HO2 radical in C2H4-O3 system, the results was consistent with the experiment. Program had been built-in function of sensitivity analysis; it can be used to analyze the influence of single variable and double variant to the analogue results. The data sample insensitivity analysis had been used normal distribution and uniform distribution separately. The analogue results showed that normal distribution was more suitable for insensitivity analysis. We used the single variable sensitivity analysis to analyze the sensitivity of various elementary reactions' rate constant to HO2 and RO2 in C2H4-O3 system, and Ascertained variation range of the elementary reaction that caused water effect with double variant insensitivity analysis. Simultaneously ascertained the influence of monoterpenes and NO to the atmospheric ozone production speed P(O3). Established contribution analysis method which based on the counting species method, used it in analyzing various elements reactions' production and consumption contribution to peroxy radical species. Using the Monte Carlo method and random number function, established error transmits analysis method, and analyzed that the error of analogue result when all parameters such as species initial concentration, rate constant were of 10% errors in the C2H4-O3 system.Established the method of chemical reaction mechanism's computer auxiliary establishment, and compiled the corresponding program. The program can be used to establish the mechanism which contained only three elements ( C,H,O ). Used it in the C2H4-O3 system and obtained a mechanism what was consistent with the literature result.With the aid of oriented graph, established the method to the chemical reaction mechanism's structure analysis, and analyzed each species' weightiness through this oriented graph; obtained all data which the oriented graph needed, and realized the automatic drawing; and put forward the concept of reactant rank..This article added the reactions of monoterpenes and O3 in RACM (regional atmospheric chemistry mechanism), and established a box model which can be used in numerical simulation of the troposphere atmosphere transient state species. The model altogether had 79 model species, 239 elementary reactions. Simulated HO and HO2 radical concentration and the diurnalvariation in clean atmospheric and pollution atmosphere separately, and analyzed the result using statistical analysis methods such as the relevant analysis, the analogue results and the actual results were of linear correlation, and the relevance was remarkable. The model results was consistent with the experiment results. |
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