Recommendations for computer-aided data extraction and model search in homogeneous non-isothermal reaction kinetics

Abstract

Detailed procedures for the kinetic evaluation and interpretation of thermoanalytical experiments are proposed in order to determine the mechanistic concentration code, which is an efficient tool for data extraction in homogeneous reaction kinetics. The representation includes aspects of decision theory and is complemented by the experimental conditions and mathematical expressions needed for suitable computer software. The description is aimed at (1) the direct determination of the best-fitted one-step or two-step models, (2) the determination of their evidence factors and the (often apparent) activation data, (3) suggestions for three- and four-step models by distinguishing low and high concentration ranges, and (4) the comparison of the validity of presumed five-step or multistep mechanisms. The concepts refer to non-isothermal kinetics, but may also be used for isothermal kinetics; extrapolation to solid phase is also possible.