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 δ E , 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 Δ E , 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 Δ E are changing during the course of reaction, and it is shown that the proposed method gives good recovery of Δ E for such reactions.