Combining mean field calculations with Monte Carlo simulations for polymer gels and dendrimers

Abstract

We have developed a hybrid computational method to describe polymeric systems, such as polymeric surfactants and gels, which can, for example, be used to make soft contact lenses and absorbents. This method uniquely combines mean field theory and Monte Carlo (MC) simulations. It divides the molecular degrees of freedom in two sets. The positional degrees of freedom of the few segments in the first set are controlled by a MC simulation. For the the degrees of freedom of the remaining segments we solve for the mean field solution. In this way we have upgraded the classical mean field theory so that we can model gels and account better for inter and intra molecular excluded volume interactions. The computational costs, however, also increased significantly, compared to the classical mean field approach. With this method we studied the structure of polymer gels, which consist of a 3D network of polymers filled with solvent, and highly branched polymers, called dendrimers.