@article{TEXTUAL,
      recid = {11365},
      author = {Schneider, Ludwig and de Pablo, Juan J.},
      title = {Entanglements via Slip Springs with Soft, Coarse-Grained  Models for Systems Having Explicit Liquid–Vapor Interfaces},
      journal = {Macromolecules},
      address = {2023-09-01},
      number = {TEXTUAL},
      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 introduced to ensure an unbiased  representation of the shape of the liquid–vapor interface  within the SLSP model. The usefulness of the proposed MDPD  + SLSP approach is illustrated by simulating a capillary  breakup rheometer (CaBR) experiment, in which a liquid  droplet splits into two segments under the influence of  capillary forces. We find that the predictions of the MDPD  + SLSP model are consistent with experimental measurements  and theoretical predictions. The proposed model is also  verified by comparison to the results of explicit molecular  dynamics simulations of an entangled polymer melt using a  Kremer–Grest chain representation, both at equilibrium and  far from equilibrium. Taken together, the model and methods  presented in this study provide a reliable framework for  molecular-level interpretation of high-polymer dynamics in  the presence of interfaces.},
      url = {http://knowledge.uchicago.edu/record/11365},
}