Effect of transiently bound collision on binary diffusion coefficients of free radical species

The influence of transiently bound collision on the diffusion coefficient of free radicals was examined using molecular dynamics simulations and the Green–Kubo formula. It was found that transiently bound collisions significantly increase the diffusion coefficients of free radicals at temperatures relevant to combustion. The present study suggests that a molecular theory beyond the Chapman–Enskog equation is needed to evaluate the diffusion coefficients of free radicals in laminar flame and other high-temperature reacting flow simulations.