New paper published that explains the relative sooting tendencies of bio-derived polycyclic jet fuel compounds

In earlier work with Andy Sutton’s group at Los Alamos National Laboratory we showed that multi-ring cycloalkanes were promising compounds for sustainable aviation fuels, since they can be produced from renewable biomass and have higher energy densities than current jet fuels (http://doi.org/10.1039/C9SE01014A).  In a new publication in the journal Fuel (https://doi.org/10.1016/j.fuel.2020.118548) we use ReaxFF molecular dynamics simulations to explain the initial decomposition mechanisms of these compounds and their relative sooting tendencies.  This work was done in collaboration with the research groups of Yuan Xuan and Adri van Duin at Penn State.