Hybrid Particle-Field Simulations for Mixed Colloid/Nanoparticle-Polymer Systems

• Antragsteller: Dr. Dominik Düchs
• Fachliche Zuordnung: Theoretische Physik der kondensierten Materie
• Förderung: Förderung von 2006 bis 2010
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 23959456

The field-theoretic framework known as self-consistent field (SCF) theory has proven a very efficient tool in the investigation of structured polymeric fluids, both in its original mean-field version as well as in more advanced incarnations including thermal fluctuations referred to as field-theoretic simulations (FTS). Its hallmark feature is the idealization of polymers as continuous coarse-grained chains, glossing over atomistic detail and transforming interactions between the constituents of the fluid into effective fields. Many industrial applications, however, rely on the addition of polymers to colloidal suspensions or nanoparticle systems in order to improve on a host of properties like the structural stability or directional uniformity of the particles, or even to help them assemble in a prescribed way. It has recently been proposed by the Fredrickson group that particles can be incorporated into the SCF/FTS formalism by the use of cavity functions taking on their shapes and modulating the total polymeric density field. Because of the flexibility of the approach, which allows for particles of arbitrary size, shape, and surface treatment, such hybrid particle-field (HPF) simulations are well suited to studies of the morphology and thermodynamics of a wide array of polymer/colloid systems and polymer nanocompositcs. This methodology is still in its infancy, and clearly there is much room for further development, both theoretically and computationally. In particular, we aim to study compound systems containing charged and uncharged polymers and/or anisotropic particles of different shapes, with or without field fluctuations, and the morphologies brought about by these various features.

• DFG-Verfahren: Forschungsstipendien
• Internationaler Bezug: USA
• Gastgeber: Professor Dr. Glenn H. Fredrickson