连续二级反应动力学的计算机模拟研究

The Kinetics of Consecutive Second-order Reaction by Computer Simulating Method

为了获得连续二级反应的速率常数k1和k2,利用C++语言设计了一个计算机模拟程序.二级反应机理为A+Bk1E+D,E+Bk2C+D,反应物初始浓度为cA0,cB0,若t时刻反应物A、B的浓度可以测定,并令k2/k1=K,则有2(cA0-cA)-(cB0-cB)=cA[1-(cA/cA0)K-1]/(K-1),∫cAcA0{(cB0-2cA0)cA+2c2A+c2A[1-(cA/cA0)K-1]/(K-1)}-1dcA=-k1t,根据上述2式用计算机模拟求解出反应的速率常数k1和k2.

In order to obtain the rate constants,k_1 and k_2,for consecutive second-order reaction,a simulating program using C++language is designed.The mechanism of consecutive second-order reaction is A+Bk_1E+D,E+Bk_2C+D.If initial concentration of the reactants is c_ A_0,c_ B_0,the concentrations of reactant A,B at time t could be determined,and k_2/k_1=K,then2(c_ A_0-c_ A)-(c_ B_0-c_B)=c_A[1-c_A/c_ A_0] K-1]/(K-1),∫ c_A_ c_A_ _0{(c_ B_0-2c_ A_0)c_A+2c2_A+c2_A[1-(c_A/c_ A_0) K-1]/(K-1)} -1dc_A=-k_1t The rate constants k_1 and k_2 could be obtained through solving the above equations using the program.