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RESEARCH PRODUCT
On the equation of state for thermal polymer solutions and melts with attractive interaction
M. WolfgardtKurt Bindersubject
Equation of statePolymers and PlasticsChemistryOrganic ChemistryMonte Carlo methodThermodynamicsThermodynamic integrationCondensed Matter PhysicsThermal expansionInorganic ChemistryThermalMaterials ChemistryRadius of gyrationGlass transitionLattice model (physics)description
We perform Monte Carlo simulations of a lattice model for polymer melts, i. e., the bond fluctuation model in three dimensions. By using an energy parameter that prefers relatively long bonds, the model exhibits a glass transition at low temperatures, in close qualitative similarity to experiment. We modify this model by adding an attractive interaction of variable strength. We demonstrate that a small interaction strength has only a very small effect on the static properties of the melt. For a fixed strength of the potential, the chemical potential is measured by a modified particle-insertion method over a large range of temperatures and densities. The osmotic pressure is obtained by thermodynamic integration. In contrast to the original version our extended model exhibits a positive thermal expansion.
year | journal | country | edition | language |
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1996-07-01 | Macromolecular Theory and Simulations |