Neural Network Based in Silico Simulation of Combustion Reactions

Understand

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems.

• Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details and can help us better interpret chemical reaction mechanisms.
• In this study, two reference datasets were constructed and corresponding neural network (NN) potentials were trained based on them.
• For given large-scale reaction systems, the NN potentials can predict the potential energy and atomic forces of DFT precision, while it is orders of magnitude faster than the conventional DFT calculation.