- Group Name:
- Project A08: Roberto – Improved dynamics in hybrid particle-field molecular dynamics simulations of polymers
- URL Slug:
- project-a08-roberto-improved-dynamics-in-hybrid-particle-field-molecular-dynamics-simulations
- Description:
- We pursue one of the approaches to generate coarse-grained polymer models with correct dynamical properties. If such models can be made predictive for, say, polymer melt viscosities and other rheological characteristics they will make their important contribution toward, e.g., energy-efficient plastics processing or mechanical recycling of plastics waste. In funding period 2 (FP2), we have developed and implemented the Roberto method, a combination of hybrid-particle-field (hPF) molecular dynamics and slip-springs. The hPF method by itself is computationally fast, yet it allows coarse-grained or even atomistic accuracy for the base models. It performs excellent for static polymer properties, but provides a qualitatively wrong molecular mobility. As the field treatment of intermolecular interactions makes them effectively soft-core, atoms can superpose, and polymer chains can cut through one another. The artificial dynamics is remedied by the slip-springs, which restore ntangled dynamics to the polymer chains. The Roberto method combination has been validated for atomistic and coarse-grained descriptions of melts of linear and branched polymers.
- Parent Group: