Theoretical insight into density and stability differences of RDX, HMX and CL-20
Siwei Song, Xiaolan Tian, Yi Wang, Xiujuan Qi, Qinghua Zhang
Abstract
In this work, density and stability differences of RDX, HMX and CL-20 are exploited and addressed through static calculations from views of monomolecular parameters, intermolecular interactions (by the proposed BEC method) and crystal packing.
Topics & Concepts
Intermolecular forceMaterials scienceStability (learning theory)Work (physics)Chemical physicsCrystal (programming language)Sphere packingComputational chemistryDensity functional theoryThermodynamicsChemistryOrganic chemistryMoleculeComputer sciencePhysicsComposite materialProgramming languageMachine learningEnergetic Materials and CombustionThermal and Kinetic AnalysisCrystallography and molecular interactions