Book Description
"Static and dynamic properties of polymers are affected by the stiffness of the chain molecules. In this work, we investigate static and dynamic properties of a lattice model for semiflexible polymer chains. The model is an extension of Shaffer's bond-fluctuation model and includes attractive interactions between monomers and an adjustable bending energy that determines the Kuhn segment length. For this work, we performed Monte Carlo simulations for polymer melts with a range of values of the bending energy, density, and temperature. We find that the Kuhn segment length increases monotonically with the bending energy for a wide range of bending energies. This allows us to model melts of flexible and semiflexible chains. Results for self diffusion coefficients show that the translational mobility is strongly reduced by increasing chain stiffness. We implemented a bead insertion method and a chain insertion method to calculate the pressure of the melts. While chain insertion is a reliable method to determine the pressure at low filling fractions of the lattice, it becomes very inefficient at higher densities. Bead insertion, on the other hand, yields good statistics, even at high densities, but the evaluation depends on an assumption that breaks down for semiflexible chains. We find that bead and chain insertion give comparable results for the pressure of melts of flexible chains at sufficiently high densities."--Abstract.
