Quantum Molecular Dynamics Validation of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles

This study uses ab initio quantum molecular dynamics (QMD) simulations to validate multimillion-atom reactive molecular dynamics (RMD) simulations, and predicts unexpected condensation of carbon atoms during high-temperature oxidation of silicon-carbide nanoparticles (nSiC). For the validation process, a small nSiC in oxygen environment is chosen to perform QMD simulation. The QMD results provide the number of Si-O and C-O bonds as a function of time. RMD simulation is then performed under the identical condition. The time evolutions of different bonds are compared between the QMD and RMD simulations. We observe the condensation of large number of C-cluster nuclei into larger C clusters in both simulations, thereby validating RMD. Furthermore, we use the QMD simulation results as an input to a multi-objective genetic algorithm to train the RMD force-field parameters. The resulting force field far better reproduces the ground-truth QMD simulation results.