Kinetics of a-Pinene Isomerization

It is known that specialized computer software have been created for solution of different types of kinetic problems. For example, one can find a specialized software suite Dynafit that is capable of solving inverse kinetic problems. Surely, the developers of such programs usually include some tests or sample files to demonstrate advantages of their products. In particular, a real kinetic problem of a-pinene isomerization is given as one of the examples in a Dynafit tutorial. 

Pinenes are colorless liquids. Three isomers differing in the position of a double bond are known a-, (3- and 8-pinene. Pinenes have rather high reactivity. When heated to 250°C, a-pinene mainly isomerizes to limonene at temperatures above 400°C it forms a mixture of allo-ocimene and limonene. The isomerization process can be represented by a scheme with five elementary steps and five substances  

Mean square errorl msel Residual sum of squaresisse1 Correlation coefficienti = corr(x1, y1) 

Mean square error2mse2 Residual sum of squares2sse2 Correlation coefficient2 coir(x2.y2) 

It is known from the preliminary experiments that each step is of the first order. The experimental kinetic data, given by developers of Dynaf it, is shown in Table 4.4. However, authors do not disclose the calculation sequence consequently, we can only compare the final results. A document that solves this problem in Mathcad is shown in Fig. 4.7. First, a stoichiometric matrix and a rate vector are built in order to define the mathematical model of the process. Then a system of equations is formed based on this model and (4.1)  

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