Off-lattice hybrid kinetic Monte Carlo/molecular dynamics simulations on iron polyphosphate films from tricresyl phosphate molecules

This dataset contains data from our hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulations on the thermal decomposition of (lubricant additive) tricresyl phosphate molecules on Fe (110). The dataset can be used to obtain growth rates, surface (e.g., Fractal Dimension, Root Mean Squared Roughness) as well as structural/chemical properties (Radial Distribution Function, Phosphate Chain Length, chemical composition) of thin films from TCP. The assumptions, limitations, and methods associated with the kMC/MD model of the present work are provided in our preprint titled "A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth" (https://doi.org/10.26434/chemrxiv-2023-9fl0k-v2).