6533b7ddfe1ef96bd127519a

RESEARCH PRODUCT

Statics and Dynamics of Bidisperse Polymer Melts:  A Monte Carlo Study of the Bond-Fluctuation Model

Kurt BinderWolfgang PaulV. TriesJörg Baschnagel

subject

Self-diffusionPolymers and PlasticsChemistryOrganic ChemistryMonte Carlo methodThermodynamicsInorganic ChemistryBond lengthMolecular geometryLattice (order)Excluded volumeVolume fractionMaterials ChemistryRadius of gyrationStatistical physics

description

As a first step toward the computer simulation of polydisperse polymeric melts, a lattice model containing two types of chains with lengths N1 = 20 − x and N2 = 20 + 4x (0 ≤ x ≤ 10 ) is studied. This variation of x, together with the fixed composition of 80% of short and 20% of long chains, leads to a polydispersity of 1 ≤ Nw/Nn ≤ 2 (Nw, Nn:  weight-, number-average chain lengths). To represent dense melts, the bond-fluctuation model at a volume fraction, φ = 1/2, of occupied lattice sites is used. The simulation treats both the athermal case (chain connectivity and excluded volume interaction only) and a thermal case, where additionally a choice for the bond length and bond angle potentials is made, which has recently been proposed to mimic polyethylene. For both cases number-, mass-, and z-averages of various static and dynamic quantities are calculated and compared with the results of the monodisperse melt. The main results are as follows. Whereas structural properties of the mono- and bidisperse melts...

yearjournalcountryeditionlanguage
1998-05-23Macromolecules
https://doi.org/10.1021/ma9718863