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RESEARCH PRODUCT
Construction and characterization of models of hypercrosslinked polystyrene
Dario DucaFrancesco FerranteFabrizio Lo Celsosubject
Hypercrosslinked polystyrene crosslinking degree molecular dynamicsMaterials sciencePolymers and PlasticsRelaxation (NMR)Substrate (chemistry)02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesSmall-angle neutron scattering0104 chemical sciencesCharacterization (materials science)chemistry.chemical_compoundMolecular dynamicsColloid and Surface ChemistryChemical engineeringchemistryPolymer chemistryMaterials ChemistryPolystyrenePhysical and Theoretical Chemistry0210 nano-technologySIMPLE algorithmMacromoleculedescription
A simple algorithm involving classical molecular dynamics (MD) simulations is here suggested to build up models of hypercrosslinked polystyrene showing macroporous structure. The algorithm is composed by three consecutive stages: MD simulation of a single polystyrene coil, crosslink formation, and finally relaxation of the structure. The models, which are differentiated by the crosslinker concentration in the initial polystyrene chain, can be characterized by employing tools of the small angle neutron scattering analysis and procedures associated to the crosslinking algorithm, which allows one to discriminate among the different kinds of crosslinks between phenyl rings and to calculate the crosslinking degree. A model of hypercrosslinked polystyrene so characterized is useful to simulate the behavior of a great number of systems of use in the applications of this macromolecule as substrate.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-06-28 | Colloid and Polymer Science |