Project Details
Projekt
Effect of Chain Stiffness on Dense Polyelectrolyte Systems - A Simulation Approach
Applicant
Dr. Diddo Diddens
Subject Area
Polymer Materials
Term
from 2013 to 2015
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 239899814
The main goal of the research project is the investigation of the influence of the polymer-chain stiffness on the structural and dynamical properties of various polyelectrolyte systems such as concentrated solutions, complexes or multilayers by means of molecular dynamics simulations. In contrast to uncharged polymers, the interaction between polyelectrolytes is essentially characterized by their electric charges and the entropic contributions from the low-molecular counterions. However, recent X-ray and neutron scattering experiments, performed at the host institution (Institut Charles Sadron, Strasbourg), demonstrated that also other, chemical parameters such as the stiffness of the polyelectrolyte chains are relevant for concentrated solutions. Whereas chemically different polyelectrolyte species in dilute solutions behave according to universal theoretical descriptions, clear structural differences between flexible and semiflexible polyelectrolyte chains were observed in the high-concentration regime, which has not yet been explored systematically. Apart from the experimental investigation or the development of novel analytical concepts, molecular dynamics simulations provide an especially powerful tool to study the influence of the polyelectrolyte stiffness on a microscopic scale. The second part of the project aims to utilize molecular dynamics simulations in order to generalize the insights from the concentrated polyelectrolyte solutions to related systems such as polyelectrolyte complexes or polyelectrolyte multilayers. As for the polyelectrolyte solutions, experiments indicate that the intrinsic chain stiffness also plays a decisive role for the properties of these materials. The project is to be carried out in close cooperation with both experimentalists and theoreticians from the host institution, which is supposed to provide a fertile environment for the simulation study. Apart from the investigation of the microscopic origin giving rise to the experimental observations at the host institution, the scope of the proposed research project clearly has a broader relevance, since a profound understanding of dense polyelectrolyte systems is crucial for several issues in materials science or biophysics.
DFG Programme
Research Fellowships
International Connection
France
