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

TL;DR

This paper introduces a coarse-grained Slip-Spring model capable of simulating entangled polymer dynamics at liquid-vapor and liquid-solid interfaces, enabling detailed nano-rheological studies and potential digital twin development.

Contribution

The novel Slip-Spring model incorporates explicit interfaces and many-body interactions, allowing for comprehensive simulation of entangled polymers in complex interfacial systems.

Findings

Wetting dynamics depend on polymer entanglement degree.

Model accurately captures liquid-vapor interface shape.

Enables simulation of nano-rheological systems with detailed interfacial behavior.

Abstract

Recent advances in nano-rheology require that new methods and models be developed to describe the equilibrium and non-equilibrium properties of entangled polymeric materials and their interfaces at a molecular level of detail. In this work we present a Slip-Spring (SLSP) model capable of describing the dynamics of entangled polymers at interfaces, including explicit liquid-vapor and liquid-solid interfaces. The highly coarse-grained approach adopted with this model enables simulation of entire nano-rheological characterization systems within a particle-level base description. Many-body dissipative particle dynamics (MDPD) non-bonded interactions allow for explicit liquid-vapor interfaces, and compensating potential within the SLSP model ensures unbiased descriptions of the shape of the liquid-vapor interface. The usefulness of the model has been illustrated by studying the deposition of polymer droplets onto a substrate, where it s shown that the wetting dynamics is strongly dependent on the degree of entanglement of the polymer. More generally, the model proposed here provides a foundation for the development of digital twins of experimentally relevant systems, including a new generation of nano-rheometers based on nano- or micro-droplet deformation.