Modeling Hydrogen-Oxygen Combustion via Programmable 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. Here, we demonstrate how the programmable potentials methodology can be utilized to develop approximate molecular-level bond energy 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 potentials are then inputted into a molecular dynamics simulation package, known as LAMMPS, for verification. Our results demonstrate that the developed programmable potentials generalize beyond the sparse EST training dataset and provide a feasible manner of producing molecular-level simulations of hydrogen-oxygen combustion at quantum-level accuracy. Among many of the elementary reactions involved in the combustion process, we have developed a molecular-level bond energy potential for water formation. Our molecular-level potential for water is informed by and in agreement with EST simulation bond energies and water formation is verified via LAMMPS simulations.