Simulation of Kinetics by Numerical Integration

In the experiment described in the preceding section, the reactant species A was prepared from the final product C. The absorbance of the experiment at f = 0 showed that the solution contained a small amoimt of unconverted C. Instead of [A]o = 1.43 mM and [B]q = [C]q = 0, the initial conditions were actually [A]q = 1.37 mM, [B]o = 0, [C]q = 0.06 mM. This set of initial condition cannot be accurately treated by using equations 23-15,23-16 and 23-17, but it can be treated by using RK integration. 

Following the layout suggested in Chapter 9, the initial concentration of A was entered in cell C18 cell C19 contains the formula =H18. Similar formulas were used for [B]t and [CJf. 

The ISERROR function was used with range lookup = 0 otherwise VLOOKUP returns N/A for all values of t for which there is no corresponding entry in DataTable. 

An IF statement was used to calculate the squares of residuals only for rows that contained an Aobsd value. 

Calculation time will be significantly longer for a solution by direct numerical integration than for a solution using analytical expressions. 

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