Computational prediction of the molecular configuration of three-dimensional network polymers
Lies De Keer, Karsu I. Kilic, Paul Van Steenberge, Lode Daelemans, Daniel Kodura, Hendrik Frisch, Karen De Clerck, Marie‐Françoise Reyniers, Christopher Barner‐Kowollik, Reinhold H. Dauskardt, Dagmar D’hooge
Topics & Concepts
Intramolecular forceMaterials scienceKinetic Monte CarloMolecular dynamicsBiological systemComputer scienceStatistical physicsMonte Carlo methodComputational chemistryChemistryPhysicsMathematicsStatisticsBiologyStereochemistryMesoporous Materials and CatalysisPolyoxometalates: Synthesis and ApplicationsPolymer composites and self-healing