Hydrogen-Oxygen Combustion: Data-Driven Generation of Quantum-Accurate Interatomic Potentials

Although quantum scale simulations of hydrogen-oxygen combustion offer an accurate description of the process, a multi-atom quantum simulation of combustion is unfeasible as it would not terminate in a scientist's lifetime. Multi-atom simulations of combustion are feasible at the molecular scale, however, the potential bond energies are inaccurate and results often fail to match quantum data. We demonstrate how the programmable potentials methodology can be utilized to develop quantum accurate molecular level potentials for several intermediate reactions involved in hydrogen-oxygen combustion. Sparse Electronic Structure Theory (EST) simulation data is utilized to train our programmable potentials. The developed potentials are then inputted into the molecular dynamics simulation package LAMMPS for verification. Our results demonstrate that the developed programmable potentials generalize beyond the sparse EST training dataset. Most importantly, the developed potentials lead to feasible and quantum-accurate molecular dynamics simulations of hydrogen-oxygen combustion.