Paving the Way to Establish Protocols: Modeling and Predicting Mechanochemical Reactions

Abstract

Parametrization of mechanochemical reactions, or relating the evolution of the reaction progress to the supplied input power, is required both to establish protocols and to gain insight into mechanochemical reactions. Thus, results could be compared, replicated, or scaled up even under different milling conditions, enlarging the domains of application of mechanochemistry. Here, we propose a procedure that allows the parametrization of mechanochemical reactions as a function of the supplied input power from the direct analysis of the milling experiments in a model-free approach, where neither the kinetic model function nor the rate constant equation are previously assumed. This procedure has been successfully tested with the mechanochemical reaction of CH3NH3PbCl3, enabling the possibility to make predictions regardless of the milling device as well as gaining insight into the reaction dynamic. This methodology can work for any other mechanical reaction and definitely paves the way to establish mechanochemistry as a standard synthetic procedure