6533b855fe1ef96bd12b0732
RESEARCH PRODUCT
Molecular dynamics simulations of the glass transition in polymer melts
Wolfgang Paulsubject
chemistry.chemical_classificationPolymers and PlasticsChemistryOrganic ChemistryPolymerDihedral angleInterpretation (model theory)Condensed Matter::Soft Condensed MatterMolecular dynamicsChemical physicsMaterials ChemistryPhysical chemistryVitrificationGlass transitionPolymer meltdescription
Computer simulations of polymer models have contributed strongly to our understanding of the glass transition in polymer melts. The ability of the simulation to provide information on experimentally not directly accessible quantities like the detailed spatial arrangement of the particles allows for stringent tests of theoretical concepts about the glass transition and provides additional insight for the interpretation of experimental data. Comparing coarse-grained simulations of a bead-spring model and chemically realistic simulations of 1,4-polybutadiene the importance of dihedral barriers for the glass transition phenomenon can be elucidated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-05-01 | Polymer |