Combustion and pyrolysis kinetic models can contain hundreds up to thousands of reactions. Manually finding all these reactions is tedious and very time-consuming. Therefore, the KinBot code has been developed which automatically crawls on the potential energy surface (PES) to find local minima and first-order saddle points, corresponding to stable species and transition states respectively. Typically the location of transition states is done based on pre-defined reactions rules, in other words by only considering expected transformations of the reactants. In this work, KinBot has been extended to blindly search for transition states on the PES. This blind search entails the breaking and forming of multiple bonds in the reactant in a combinatorial fashion as such that all possible combinations of bonds are considered. Several different approaches are implemented, to incorporate either transformation in which the number of bonds for each atom in the reactant is preserved, the creation or destruction of lone electron pairs is allowed, or the valence of atoms can be altered.<br/>These blind searches have been applied to the simplest gammy-ketohydroperoxide (3-hydroperoxypropanal), which has been extensively studied recently.<sup>1</sup> The literature study reports 54 unique products from 75 unique pathways. KinBot was able to find all previously discovered products, and found additional 6 products. This shows the great advantage of a blind search on the PES, without any assumptions about possible transformations.

Combinatorial reaction searches on the PES using KinBot

2019 Fall National Meeting

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