Evaluation of kinetic parameters from TVA data. A computer simulation approach

A simple computer simulation of linear temperature-programmed thermal volatilization analysis (TVA) provides useful insights into the effects of the order of reaction n, the Arrhenius preexponential factor A, the overall activation energy δE, and the linear rate of heating β on the position and shape of TVA thermograms. Analysis of the numerical results of simulation experiments leads to a method for evaluating ΔE, A, and n from TVA data. The computer-simulation approach can easily incorporte mechanistic complexity. The latter possibility is applied to cases where n and ΔE are changing during the course of reaction, and it is shown that the proposed method gives good recovery of ΔE for such reactions.