Computer simulations of dendritic polyelectrolytes: Effects of solvent quality and adsorption

• Applicant: Privatdozent Jaroslaw Sylwester Klos, Ph.D.
• Subject Area: Preparatory and Physical Chemistry of Polymers
• Term: from 2011 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 196777799

The submitted project is supposed to be a follow-up to the current project ,,Simulationen von dendritischen Polyelektrolyten in Wechselwirkung mit Gegenionen, Polymeren und Nano-Teilchen” funded by the DFG. The main goal of the present project is to investigate by means of computer simulation methods the structural and conformational properties of dendritic polyelectrolytes (electrically charged macromolecules with a hierarchical, treelike architecture) in various environments. Our research plan is broken into two parts. First we intend to study both neutral and charged dendrimers and explicit counterions immersed in solvents of varying quality. The solvent will be treated implicitly and its quality varied (from good through Θ to poor) by imposing a temperature-dependent attraction between the monomers. Unlike the neutral case for which some scaling predictions for the behavior of dendrimer size is already known, the effect of solvent on size and structure of charged dendrimers has hardly been dealt with before and its documentation in the literature is rather poor. This is especially the case for dendritic polyelectrolytes accompanied by explicit ions. Second, motivated by a number of experiments on adsorption of charged dendrimers on a variety of surfaces (biomembranes, mica surfaces) and its relation to biosystems as well as technology, the interaction between dendritic polyelectrolytes and model surfaces is planned to be studied. Special focus will be on the role of counterions in the phenomenon of interest. To meet the computational requirements of simulating such complex systems, we will run simulation codes using the computing resources both of the IPF and ZIH of the University of Dresden. Our results are expected to be relevant both to soft matter physics, nanotechnological and biological applications.

• DFG Programme: Research Grants
• Participating Person: Professor Dr. Jens-Uwe Sommer