Berlin 2005 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 6: SYMPOSIUM: Polymer networks and beyond: From molecular structure to materials and biological functions

CPP 6.4: Vortrag

Samstag, 5. März 2005, 09:40–09:55, TU C243

Computer simulation of polymer networks: Swelling by mixtures of explicit solvents and finite size effects — •Enno Oyen and Reinhard Hentschke — Fachbereich Mathematik und Naturwissenschaften, Bergische Universität, Wuppertal

The swelling of regular, tightly meshed model networks is investigated by a molecular dynamics-Monte Carlo hybrid technique. Chemical equilibrium between two simulation boxes, representing the gel phase and a solvent bath, respectively, is obtained by subjecting a binary Lennard-Jones fluid, serving as explicit solvents, to the particle transfer step of Gibbs Ensemble-Monte Carlo. The swelling behaviour, especially preferential absorption of a single component from a binary mixture, is studied depending on temperature, pressure, and fluid composition. In addition we investigate finite size effects comparing our simulations with an analytic theory. The latter yields finite size scaling behaviour in good accord with simulation results for both "dry" networks and gels in contact with solvent baths.