6533b860fe1ef96bd12c3863
RESEARCH PRODUCT
Computer simulation of the glass transition of polymer melts
H. P. WittmannDieter W. HeermannKurt KremerKurt BinderJörg BaschnagelWolfgang Paulsubject
Self-diffusionMolecular geometryMaterials scienceComputational chemistryMonte Carlo methodRelaxation (NMR)ThermodynamicsCubic crystal systemGlass transitionConstant (mathematics)Square (algebra)description
Bond fluctuation models on square and simple cubic lattices at melt densities are simulated, using potentials depending on the length of the (effective) bond (and also on the bond angle, in d=3 dimensions). Various relaxation functions have the Kohlrausch-Williams-Watts (KWW) form; the associated relaxation time diverges as exp (const/T 2) in d=2 and as exp [const/T−T 0)] in d=3. For d=3 the self-diffusion constant also follows the Vogel-Fulcher law, with T 0=250 K for chain lengths N=20 and potentials adapted to bisphenol-A-polycarbonate [BPA-PC].
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-12-10 |