Abstract
This review concerns modeling studies of the fundamental problem of entangled (reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to experiments. In polymer melts, the developed united atom and multibead spring models predict an exponent of the molecular weight dependence to the polymer diffusion very similar to experiments and the tube reptation model. There are rather unexplored parameters that can influence polymer diffusion such as polymer semiflexibility or polydispersity, leading to a different exponent. Models with soft potentials or slip-springs can estimate accurately the tube model predictions in polymer melts enabling us to reach larger length scales and simulate well entangled polymers. However, in polymer nanocomposites, reptational polymer diffusion is more complicated due to nanoparticle fillers size, loading, geometry and polymer-nanoparticle interactions.
Highlights
Another approach to simulate entangled polymer dynamics was based on the slip-link model which was first developed by Hua and Schieber [176]
While CG models such as the Kremer-Grest model can provide us with an understanding of different dynamical regimes and agree with the predictions of the tube reptation model in polymer melts, they lack detailed chemical information
The semiflexibility can be inserted to the CG model, through a bending and a torsion potential, and has an effect on the entangled polymer diffusion and diffusion coefficient dependence on chain length
Summary
While there are numerous simulation studies investigating polymer structure [1,2,3,4,5,6,7], reinforcement [8,9,10], entanglements [11,12,13,14,15] and their effect on macroscopic properties, such as viscosity [16,17,18], and mechanical properties [19], on the contrary, there are much fewer studies focusing to the simulation of entangled polymer diffusion [20]. The self-diffusion coefficient of a reptating polymer chain is D ∼ N −2 according to the tube reptation model, in contrast to the one for a Rouse:. The problem of entangled polymer diffusion [35] with obstacles (nanoparticles) has been addressed by a few studies, but in nanocomposites, there are several parameters that can affect the reptational tube, such as nanoparticle type or loading, confinement, polymer–nanoparticle type of interaction [36]. Is a thorough review of theoretical research and methodologies that have been implemented to address and investigate the reptational linear homopolymer diffusion, in melts and nanocomposites, in comparison to experiments. This review is organized to discuss in order from atomistic to mesoscale and theoretical modeling of polymer melts and nanocomposites (including polymers confined between surfaces)
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