High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics
Nikita Orekhov, Gulnaz Ostroumova, Vladimir Stegailov
Topics & Concepts
ReaxFFMolecular dynamicsNanoparticleCarbon fibersMaterials scienceChemical physicsDensity functional theoryCarbon NanoparticlesAb initioWork (physics)Gas phaseChemistryNanotechnologyInteratomic potentialComputational chemistryThermodynamicsPhysical chemistryOrganic chemistryPhysicsComposite numberComposite materialCarbon Nanotubes in CompositesFullerene Chemistry and ApplicationsGraphene research and applications