Regensburg 2002 – wissenschaftliches Programm
CPP 16.7: Vortrag
Donnerstag, 14. März 2002, 11:20–11:40, H38
Swelling of model polymer networks: Computer simulation and Flory-Huggins theory — •Zhong-Yuan Lu and Reinhard Hentschke — Physics Department and Institute for Materials Science, Wuppertal University, Gauss-Strasse 20, 42097 Wuppertal, Germany
A molecular dynamics-particle transfer method is used to study the swelling of a model polymer network by a one-site as well as a six-site solvent. The solvent molecules are transfered depending on the difference between the solvent chemical potentials in the coupled simulation boxes, containing pure solvent and gel, respectively. The chemical potentials are computed via the Widom test particle method for the one-site solvent, and via the Rosenbluth sampling method for the chain-like solvent. The simulated swelling ratio of the network under subcritcal and supercritical conditions is compared with the predictions of a modified Flory-Huggins theory. Furthermore, the effect of the crosslink density on the network swelling is investigated.