Reactive molecular dynamics simulations of plastics pyrolysis with additives: Comparison of ReaxFF branches and experimental results
Matthieu Wolf, Germain Salvato Vallverdu
Topics & Concepts
ReaxFFThermogravimetric analysisPyrolysisCombustionAqueous solutionPolypropyleneMolecular dynamicsPolymerPolyethyleneForce field (fiction)Materials sciencePolystyreneChemistryChemical engineeringPolymer chemistryThermodynamicsOrganic chemistryComputational chemistryComputer sciencePhysicsArtificial intelligenceInteratomic potentialEngineeringPolymer crystallization and propertiesThermochemical Biomass Conversion ProcessesMicroplastics and Plastic Pollution