Entanglements via Slip-Springs with Soft, Coarse-Grained Models for Systems Having Explicit Liquid-Vapor Interfaces

With advances in nano-rheology modelling entangled polymeric materials with their unique visco-elastic properties via computer simulations becomes important.

We present a Slip-Spring (SLSP) model capable of describing the dynamics of entangled polymers at interfaces, including explicit liquid-vapor or liquid-solid interfaces.

The highly coarse-graing approach offered by this model enables use to simulate entire nano-rheology systems with a particle base description.

The many-body dissipative particle dynamics (MDPD) non-bonded interaction allows for explicit liquid-vapor interfaces, and the compensating potential of the SLSP model ensures entanglement independent shapes of the liquid-vapor interface.

The usefulness of the model has been illustrated by the deposition of polymer droplets onto a substrate, where it was shown that the wetting dynamics is strongly dependent on the degree of entanglement in the material.

More generally, the model proposed here can provide a foundation for the development of digital twins of experimentally relevant systems, including nano-rheometers based on droplet deformation.