Capturing Free-Radical Polymerization by Synergetic<i>Ab Initio</i>Calculations and Topological Reactive Molecular Dynamics
Michele Monteferrante, Adriano Tiribocchi, Sauro Succi, Dario Pisignano, Marco Lauricella
Abstract
, reactive molecular dynamics, and the D-NEMD method might lead to a novel and powerful tool to describe photopolymerization processes and to original routes to optimize additive manufacturing methods relying on photosensitive macromolecular systems.
Topics & Concepts
Molecular dynamicsPolymerPolymerizationPhotopolymerRadical polymerizationMaterials scienceAb initioMonomerPolymer chemistryChemical physicsChemistryComputational chemistryComposite materialOrganic chemistryPhotopolymerization techniques and applicationsAdvanced Polymer Synthesis and CharacterizationChemistry and Chemical Engineering