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

ABSTRACT: Recent advances in nano-rheology require that new techniques and models be developed to precisely describe the equilibrium and non-equilibrium characteristics of entangled polymeric materials and their interfaces at a molecular level. In this study, a slip-spring (SLSP) model is proposed to capture the dynamics of entangled polymers at interfaces, including those between liquids, liquids and vapors, and liquids and solids. The SLSP model employs a highly coarse-grained approach, which allows for comprehensive simulations of entire nano-rheological characterization systems using a particle-level description. The model relies on many-body dissipative particle dynamics (MDPD) non-bonded interactions, which permit explicit description of liquid-vapor interfaces; a compensating potential is int

SUBMITTER: Schneider L 

PROVIDER: S-EPMC10538480 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature