6533b871fe1ef96bd12d2260
RESEARCH PRODUCT
Monte-Carlo Simulation of 3-Dimensional Glassy Polymer Melts: Reptation Versus Single Monomer Dynamics
M. WolfgardtJ. BaschnagelKurt Bindersubject
chemistry.chemical_classificationQuantitative Biology::BiomoleculesPhysics and Astronomy (miscellaneous)Dynamics (mechanics)Monte Carlo methodGeneral EngineeringThermodynamicsPolymerAtomic and Molecular Physics and OpticsCondensed Matter::Soft Condensed MatterBond lengthchemistry.chemical_compoundReptationMonomerchemistryRadius of gyrationStatistical physicsPolymer meltdescription
A polymer melt is simulated at finite temperature by the Monte-Carlo method. We use a coarse-grained model for the polymer system, the bond-fluctuation model. Static properties of the melt can be obtained by generating configurations not with single-monomer- dynamics which moves individual monomers locally, but reptation-dynamics which allows collec- tive motion of the chains. This algorithm can produce equilibrated configurations much faster. It is demonstrated that static properties do not differ from those obtained by single-monomer- dynamics. Values of the radius of gyration, the mean square bond length and similar quantities for different temperatures and densities are presented.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-07-01 | Journal de Physique II |