Polymer Entanglement Dynamics: Role of Attractive Interactions
arXiv:1610.00391 · doi:10.1063/1.4964617
Abstract
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. Here using large scale molecular dynamics simulations the effect of including the attractive interaction between monomers on the dynamics of entangled polymers melts is explored for the first time over wide temperature range. Attractive interactions has little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition Tg. These results, across a broad range of molecular weight, show that to study the dynamics of entangled polymers melts the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.
arXiv comment11 Pages, 5 Figures; Journal of Chemical Physics (accepted)
References in corpus (8)
- Equilibration of Long Chain Polymer Melts in Computer Simulations
- Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length
- Molecular Dynamics Simulations of the Thermal Glass Transition in Polymer Melts: Alpha-Relaxation Behaviour
- What is the Entanglement Length in a Polymer Melt ?
- Monte Carlo Simulation of Long Chain Polymer Melts: Crossover from Rouse to Reptation Dynamics
- Static and dynamic properties of large polymer melts in equilibrium
- Local chain ordering in amorphous polymer melts: Influence of chain stiffness
- Scaling of the dynamics of flexible Lennard-Jones chains
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