ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated
Jun Jiang, Jiang Qiu-li, Yahong Chen, Weizhe Hao, Yubing Liu, S.-H. Zhang
Topics & Concepts
ChemistryReaxFFMechanism (biology)Thermal decompositionComputational chemistryMolecular dynamicsOrganic chemistryInteratomic potentialPhilosophyEpistemologyEnergetic Materials and CombustionRocket and propulsion systems researchThermal and Kinetic Analysis