Nano-Architecture of Polymers
Polymer chains can have branch points that connect three or more segments. Branched polymers can have very different architecture ranging from graft or comb polymers to star polymers or polymer networks. The architecture is encoded in the distribution of branching points and further composition indices. Population balance models describing not only the chain-length distribution of a polymer but also additional properties like branching or composition are still difficult to solve numerically. For simulation of such systems two essentially different approaches are discussed in the literature: deterministic solvers based on rate equations and stochastic Monte-Carlo (MC) strategies based on chemical master equations. We are working on novel hybrid approaches to polymer reaction kinetics that combine the best of these two worlds and lead to simulation methods that are much more efficient than full-scale MC solvers.
- Schuette, Ch. and Wulkow, M. (2010) A Hybrid Galerkin-Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics. Macromol. React. Eng., 4 (9-10). pp. 562-577.