The network simulation method: a useful tool for locating the kinetic–thermodynamic switching point in complex kinetic schemes

Abstract

The kinetic-thermodynamic switching point of a multistep process, whose reaction mechanism has been elucidated by DFT calculations, can be calculated by means of an efficient model based on the Network Simulation Method (NSM). This method can solve, fast and effectively, a difficult system of differential equations derived from a complex kinetic scheme by establishing a formal equivalence between the chemical system and an electrical network. The NSM employs very short simulation times to determine the dependence of the switching time on the temperature, a fundamental topic to take control over the product composition which has not been treated exhaustively so far, and that could be applied for synthetic purposes avoiding laborious and costly experimental trials.