Assessing accelerated reaction network exploration with ChemTraYzer-TAD and PESmapping

Developing chemical combustion mechanisms for novel bio- and e-fuels is a challenge, given that many established mechanism analogies originate from fossil fuels. This work studies the ability of two new reaction network exploration methods, ChemTraYzer-TAD and PESmapping, to suggest potentially important reaction paths to combustion mechanisms, highlighting the differences and similarities of the two methods. In the reaction space of ethyl-2-yl formate radical combustion, all expected important reactions are found, while many new reactions are detected by one of the two methods. This shows that the combination of the two methods provides an optimal exploration result, i.e., detection of both expected and novel reaction pathways.