Polymer dynamics in the polymer-solid interphase: molecular dynamics simulations of 1,4- polybutadiene at graphite and alumina surfaces

• Applicant: Professor Dr. Wolfgang Paul
• Subject Area: Experimental and Theoretical Physics of Polymers
• Term: from 2008 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 67274267

We will study a chemically realistic model of 1,4-polybutadiene Rouse chains using Molecular Dynamics simulations. The chemically realistic approach allows for a quantitative determination of a variety of experimentally accessible relaxation functions (e.g., dielectric response, NMR, scattering). Our simulations yield these experimental observables but in addition can be resolved as a function of distance to the solid interface on a much finer scale than experimentally possible, providing a detailed mechanistic picture of the segmental and large scale motions underlying experimental data. We will extend our study of 1,4-polybutadiene on graphite towards the glass transition temperature to determine to which degree the length scale over which the solid support influences the melt dynamics increases. We will expand this work by also looking at the relaxation behavior of this polymer on an amorphous support, choosing alumina as the model surface. To study the influence of solid confinement onto the dynamics of moderately entangled chains we will employ a coarse-grained model of 1,4-polybutadiene, which we have developed recently, and extend it to incorporate interactions with walls . Furthermore, we will study the structure and dynamics of polymer brushes grafted onto nanoparticles by theoretical and simulation methods.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1369: Polymer Solid Contacts: Interfaces and Interphases
• Participating Persons: Professor Dr. Kurt Binder (†); Dr. Peter Virnau