Abstract
The swelling of model polymer networks with different cross-link densities is studied via molecular dynamics simulation. During the simulation, the solvent particles, consisting of one interaction center or six interaction centers, respectively, are transferred between two coupled simulation boxes. The gel box includes both network and solvent particles, whereas the solvent box contains solvent only. The particle transfer is controlled by the solvent chemical potential difference in the two boxes, which is calculated via the Widom test particle method for the one-site solvent and via Rosenbluth sampling for the chainlike solvent. The equilibrium swelling ratio of the network as well as the solvent diffusion coefficient under subcritical and supercritical conditions are computed as functions of the network cross-link density for a wide range of temperatures and pressures. In addition, the simulated swelling behavior is compared to a Flory-Huggins-type theory, which yields qualitative agreement for the systems studied here.
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