<i>Ab initio</i> neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT
Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, John Z. H. Zhang
Abstract
molecular dynamics (AIMD) simulation by more than 3 orders of magnitude while preserving the accuracy of density functional theory (DFT) calculations. This enabled us to perform longer-time simulations at more realistic temperatures that traditional AIMD methods cannot achieve. With the advantage of the NNP in its powerful fitting ability and transferability, the NNP-based MD simulation can be widely applied to energetic material systems.
Topics & Concepts
Ab initioThermal decompositionComputational chemistryDecompositionAb initio quantum chemistry methodsThermalChemistryThermodynamicsPhysical chemistryPhysicsMaterials scienceOrganic chemistryMoleculeEnergetic Materials and CombustionThermal and Kinetic AnalysisRocket and propulsion systems research