Communication: Polymer entanglement dynamics: Role of attractive interactions

Grest, Gary S.

doi:10.1063/1.4964617

Cited by 64 publications

(63 citation statements)

References 35 publications

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“…However searching for the reptation power laws 1 as predicted by reptation theory, through molecular dynamics simulations, is difficult [32][33][34][35][36][37][38] . For example by using the Kremer-Grest model 31 the reptation regime can not be reached for very long polymers 33 .…”

Section: Introductionmentioning

confidence: 99%

Polymer and spherical nanoparticle diffusion in nanocomposites

Karatrantos

Composto

Winey

et al. 2017

The Journal of Chemical Physics

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Nanoparticle and polymer dynamics in nanocomposites containing spherical nanoparticles were investigated by means of molecular dynamics simulations. We show that the polymer diffusivity decreases with nanoparticle loading due to an increase of the interfacial area created by nanoparticles, in the polymer matrix. We show that small sized nanoparticles can diffuse much faster than that predicted from the Stokes-Einstein relation in the dilute regime. We show that the nanoparticle diffusivity decreases at higher nanoparticle loading due to nanoparticle -polymer interface. Increase of the nanoparticle radius slows the nanoparticle diffusion.

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Section: Introductionmentioning

confidence: 99%

Polymer and spherical nanoparticle diffusion in nanocomposites

Karatrantos

Composto

Winey

et al. 2017

The Journal of Chemical Physics

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“…These unimers (1-mers) to docosamers (22-mers) are from here on referred to as DP 1t o2 2. [17] With discrete oligomers at hand it is also possible to create precisely defined artificial oligomer distributions.T he design of tailored molecular weight distributions (MWD) has found substantial interest over the years as the MWD governs the resulting thermal and mechanical properties. [16] This transition toward oligomers coincides with amuch stronger dependencyofphysical properties on molecular weight.…”

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confidence: 99%

Deconstructing Oligomer Distributions: Discrete Species and Artificial Distributions

et al. 2019

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The separation of an oligo(methyl acrylate) distribution, obtained from reversible addition-fragmentation chain transfer (RAFT) polymerization, in ad iscrete (dispersity = 1) oligomeric library (degree of polymerization between 1a nd 22) is presented. The properties of this library in terms of diffusivity,g lass transition temperature,a nd viscosity are determined, filling as ignificant knowledge gap associated with these materials.T he obtained oligomer library is used to construct artificial oligomer distributions on demand. These artificial oligomer distributions are used to highlight the potential to tailor physical properties of am aterial, while concomitantly demonstrating the limitations associated with size-exclusion chromatography analysis of molecular weight and dispersity in particular.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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“…The dataset spans over ten orders of magnitude in time and showcases a rich variety of dynamical phenomena. [35] The computational performance achieved by Bačová et al is representative of the state-of-the-art capabilities across different polymer topics, like linear [36] and ring polymers, [37] which is roughly 10 9 KG time steps per month. On the very large timescale, it is again a random walk, but with a strong N dependence of the pre-factor: g ∝ t/τ a .…”

Section: Resultsmentioning

confidence: 94%

“…Their computation on the PRACE supercomputer has lasted 3 to 4 months (private communication). ESPResSo software package was used, which is a common choice for polymer simulations and has a performance similar to LAMMPS, another widely used option . The computational performance achieved by Bačová et al.…”

Section: Resultsmentioning

confidence: 99%

5D Entanglement in Star Polymer Dynamics

Korolkovas

2018

Advcd Theory and Sims

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Star polymers are within the most topologically entangled macromolecules. For a star to move the current theory is that one arm must retract to the branch point. The probability of this event falls exponentially with molecular weight, and a quicker relaxation pathway eventually takes over. With a simulation over a hundred times faster than earlier studies, it is demonstrated that the mean square displacement scales with a power law 1/16 in time, instead of the previously assumed zero. It suggests that star polymer motion is the result of two linear relaxations coinciding in time. By analogy to linear polymers, which reptate with a random walk embedded in a 3D network, we show that star polymers relax by a random walk in a 5D network.

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Communication: Polymer entanglement dynamics: Role of attractive interactions

Cited by 64 publications

References 35 publications

Polymer and spherical nanoparticle diffusion in nanocomposites

Polymer and spherical nanoparticle diffusion in nanocomposites

Deconstructing Oligomer Distributions: Discrete Species and Artificial Distributions

5D Entanglement in Star Polymer Dynamics

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