Melts of supra-molecular polymers: A study of their thermodynamics, structure and dynamics by Monte Carlo simulations

• Applicant: Professor Dr. Wolfgang Paul
• Subject Area: Experimental and Theoretical Physics of Polymers ; Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: from 2016 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 283911262

In this project we will study the thermodynamics, structure and dynamics of melts of supra-molecular polymers based on hydrogen bonding. When one bases these polymers on linear precursors with a head-tail binding motif, the properties of the melt will depend on the resulting chain length distribution and the fraction and length distribution of rings present in the melt. Also, the effects of branching possibility on the aggregation statistics need to be explored. Experimental results indicate that melt aggregation can not always be inferred from the aggregation behavior in solution, and also theoretically there exists so far only a limited understanding of the aggregation statistics in these systems. By employing advanced Wang-Landau Monte Carlo simulations we will determine the equilibrium behavior of simple models for supra-molecular polyethylene-glycol (PEG) and polybutylene-glycol (PBG) melts, which are also studied in a parallel experimental project applied for by Dr. Ana Brás from the Forschungszentrum Jülich. We will furthermore perform dynamic Monte Carlo simulations of these systems at selected state points to study their relaxation behavior and compare these the dynamic experiments (neutron scattering, dielectric spectroscopy and nuclear magnetic resonance experiments).

• DFG Programme: Research Grants