Combining Mean Field Calculations with Monte Carlo Simulations for Polymer Gels and Dendrimers

PhD defence

Combining Mean Field Calculations with Monte Carlo Simulations for Polymer Gels and Dendrimers

PhD candidate mr. JP (Johan) Bergsma MSc
Promotor prof.dr.ir. FAM (Frans) Leermakers
prof.dr.ir. J (Jasper) van der Gucht
Organisation Wageningen University, Physical Chemistry and Soft Matter
Date

ma 11 februari 2019 13:30 to 15:00

Venue Auditorium, building number 362
Generaal Foulkesweg 1
362
6703 BG Wageningen
0317-483592

Summary

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, compared to the classical mean field approach, however also increased significantly. With this method we studied the structure of polymer gels, which consists of a 3D network of polymers lled with solvent, and highly branched polymers, called dendrimers.