Center Director John Zenghui Zhang and Center faculty Tong Zhu utilized a neural network-based molecular dynamics (MD) simulation to realize high-precision and high-efficiency computer simulation of combustion processes. This method provides atomic-level understanding of every reaction process at unprecedented level of details beyond what traditional computational simulations could achieve. The study was published in an article entitled “Complex Reaction Processes in Combustion Unraveled by Neural Network-Based Molecular Dynamics Simulation“ in a recent issue of Nature Communications.
Zeng, J., Cao, L., Xu, M., Zhu, T., and Zhang. J. Z. H. Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation. Nat. Commun. 11, 5713 (2020)
Source: School of Chemistry and Molecular Engineering, East China Normal University