Mutltiscale Entangled Polymer Dynamics
The fractal universality of long, flexible polymers allows subsuming many atoms into coarse-grained interaction centers, resulting in a Gaussian Chain model. The static polymer conformations are well understood and reproduced by such coarse-grained models. However, the dynamics is not necessarily conserved in this process. Extra models have to be developed to cover dynamics and statics aspects correctly.
The slip-spring (SLSP) model
Coarse-graining the interaction beads of long coarse-grained polymers softens the interactions of the repeat units from strong Pauli repulsion to non-diverging potentials. This procedure reduces the degrees of freedoms dramatically and is necessary to model long polymers with modern compute hardware, even as they are GPU accelerated. Unfortunately, the soft repulsion do not prevent chain crossing anymore. In order to regain the correct entangled dynamics slip-springs can be introduced into the model. The left half shows a simulation with slips-springs in contrast to a simulation without (Rouse).
Slip-Springs for polymer droplets
Most slip-spring models are designed to represent entanglement effects in bulk polymer system.
Here, I present a combination of models that allow modelling an explicit liquid-vapor interface and slip-springs. This is beneficial to model droplets on surfaces and evaporation.
Further details about this model can be found here: Entanglements via Slip Springs with Soft, Coarse-Grained Models for Systems Having Explicit Liquid–Vapor Interfaces