Roberto – Improved dynamics in hybrid particle-field molecular dynamics simulations of polymers (A08)

• Subject Area: Preparatory and Physical Chemistry of Polymers
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

We pursue an approach to generate extremely coarse-grained models of entangled polymers with correct dynamical properties. In the past, we have developed and implemented the Roberto method, which combines hybrid-particle-field (hPF) molecular dynamics with slip-springs to account for entanglement effects. In the future, Roberto is going to be extended to systems not covered so far, such as polymer mixtures, interfaces, nanocomposites and elastomers. Furthermore, we intend to revisit the foundations of Roberto in particular with respect to the hPF part of the description.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Co-Applicant Institution: Technische Universität Darmstadt
• Project Head: Professor Dr. Florian Müller-Plathe