PolySMart: a general coarse-grained molecular dynamics polymerization scheme
Seyyed Mohammad Mousavifard, Hassan Ghermezcheshme, Alireza Mirzaalipour, Mohsen Mohseni, Gijsbertus de With, Hesam Makki
Abstract
PolySMart enables modeling of real-size (linear, branched and network) polymers through mimicking a great variety of chemistry. It unlocks simulation of co-occurring polymerization reactions under non-stoichiometric conditions.
Topics & Concepts
PolymerizationMolecular dynamicsDynamics (music)Materials scienceScheme (mathematics)ChemistryPolymerPhysicsComputational chemistryComposite materialMathematicsMathematical analysisAcousticsAdvanced Polymer Synthesis and CharacterizationPolymer Surface Interaction StudiesDendrimers and Hyperbranched Polymers