Screening and Design of Additives for Endothermic Fuels From First Principle Reactive Molecular Dynamics

We report reactive molecular dynamics (MD) simulations on the high-temperature pyrolysis of n-decane and the pyrolysis of n-decane in presence of several additives employing the ReaxFF reactive force field. Apparent first-order kinetics is used to describe pyrolysis of n-decane, and the predicted apparent activation energy and pre-exponential factor show good agreement compared with experimental values. The thermal cracking of n-decane in presence of several additives is also investigated by using MD simulations employing the ReaxFF force field. The different chemical structures of the additives greatly affect the fitted apparent activation energy and pre-exponential factors. The selectivity of the main product distributions can be qualitatively described by ReaxFF reactive MD simulations. These results demonstrate that the ReaxFF can be used to unravel the complex reaction mechanisms of pyrolysis of hydrocarbons, and to screen and design of additives for hydrocarbon fuels for different purposes.