Cite this publication
A multi-chain polymer slip-spring model with fluctuating number of entanglements: Density fluctuations, confinement, and phase separation
Ramirez-Hernandez, A.; Peters, B. L.; Schneider, L. ; Andreev, M.; Schieber, J. D.; Mueller, M. & de Pablo, J. J. (2017)
The Journal of Chemical Physics, 146(1) art. 014903. DOI: https://doi.org/10.1063/1.4972582
Documents & Media
- Ramirez-Hernandez, Abelardo; Peters, Brandon L.; Schneider, Ludwig ; Andreev, Marat; Schieber, Jay D.; Mueller, Marcus; de Pablo, Juan J.
- Coarse grained simulation approaches provide powerful tools for the prediction of the equilibrium properties of polymeric systems. Recent efforts have sought to develop coarse-graining strategies capable of predicting the non-equilibrium behavior of entangled polymeric materials. Slip-link and slip-spring models, in particular, have been shown to be capable of reproducing several key aspects of the linear response and rheology of polymer melts. In this work, we extend a previously proposed multi-chain slip-spring model in a way that correctly incorporates the effects of the fluctuating environment in which polymer segments are immersed. The model is used to obtain the equation of state associated with the slip-springs, and the results are compared to those of related numerical approaches and an approximate analytical expression. The model is also used to examine a polymer melt confined into a thin film, where an inhomogeneous distribution of polymer segments is observed, and the corresponding inhomogeneities associated with density fluctuations are reflected on the spatial slip-spring distribution.
- Issue Date
- Amer Inst Physics
- The Journal of Chemical Physics
- 1089-7690; 0021-9606