Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations
Anas Karuth, Amirhadi Alesadi, Wenjie Xia, Bakhtiyor Rasulev
Topics & Concepts
CheminformaticsMolecular dynamicsGlass transitionPolymerMolecular descriptorQuantitative structure–activity relationshipIntermolecular forceMaterials scienceAmorphous solidMolecular modelComputational chemistryChemical physicsChemistryThermodynamicsMoleculeComputer scienceMachine learningOrganic chemistryPhysicsComposite materialPolymer crystallization and propertiesMaterial Dynamics and PropertiesPolymer Nanocomposites and Properties