Effects of tube persistence length on dynamics of mildly entangled polymers

Qin, Jian; Milner, Scott T.; Stephanou, Pavlos S.; Mavrantzas, Vlasis G.

doi:10.1122/1.4708594

Cited by 23 publications

(23 citation statements)

References 35 publications

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“…The details of these ring rebridging moves were explained in our previous work. 23 In the second stage, the equilibrated systems are deformed (stretched or compressed) affinely and uniaxially, in a sequence of steps. At each deformation step, the systems are equilibrated with MD simulation for a time much longer than the Rouse time of the ring, before the next deformation is applied.…”

Section: ■ Simulation and Methodologymentioning

confidence: 99%

Tube Diameter of Stretched and Compressed Permanently Entangled Polymers

Qin

Milner

2012

Macromolecules

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Entangled ring polymers behave like gels. By applying uniaxial compression and stretching to such gels initially equilibrated with molecular rebridging Monte Carlo moves, and using isoconfigurational ensemble simulations to explore the tube confinement, we studied the strain dependence of the tube contour and tube diameter. It is found that the tube contour length increases with both compression and stretching, the tube diameter increases with strain monotonically, and the strain dependences of both tube contour length and tube segment orientation are well described by the independent alignment approximation (IAA). For strains ranging between 0.5 and 2.0, fractional changes of the tube contour length and the tube diameter are less than 10%. The orientation dependence of the tube diameter is also analyzed and found to be weak. These results should prove useful for constructing theories of gel elasticity.

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Section: ■ Simulation and Methodologymentioning

confidence: 99%

Tube Diameter of Stretched and Compressed Permanently Entangled Polymers

Qin

Milner

2012

Macromolecules

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“…Such complex topological constraints resulting in entanglements play an essential role for dynamical and rheological properties of polymer melts. [1][2][3][4][5][6][7][8] In the linear viscoelastic regime these are well described by reptation theory (the tube model), 1,2,9 and have been confirmed by many simulations [10][11][12][13][14][15][16][17][18][19][20] and experiments. [21][22][23][24][25] However, despite this remarkable achievement, a precise definition of an entanglement within the reptation concept still is lacking and attempts to include multichain effects analytically were of very limited success only.…”

Section: Introductionmentioning

confidence: 95%

Clustering of Entanglement Points in Highly Strained Polymer Melts

Hsu

Kremer

2019

Macromolecules

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Polymer melts undergoing large deformation by elongation are studied by molecular dynamics simulations of bead–spring chains in melts. By applying a primitive path analysis to strongly deformed polymer melts, the role of topological constraints in highly entangled polymer melts is investigated and quantified. We show that the overall, large scale conformations of the primitive paths (PPs) of stretched chains follow affine deformation while the number and the distribution of entanglement points along the PPs do not. Right after deformation, PPs of chains retract in both directions parallel and perpendicular to the elongation. Upon further relaxation we observe a long-lived clustering of entanglement points. Together with the delayed relaxation time this leads to a metastable inhomogeneous distribution of topological constraints in the melts.

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“…While such reports present valuable model-agnostic data, recent studies on polyethylene (PE) and polybutadiene (PB) melts allowed us to critically examine system-specific effects and directly compare to experimental characterization. PE melts were one of the first systems for which the crossover behavior to entangled melts was studied in atomistic detail by equilibrium simulations, and significant effort is now focused on microscopic features present under flow conditions. , PB has also been examined in detail by atomistic modeling; among the recent simulation studies, we highlight the work by Stephanou and co-workers who examined the role of CLF and semiflexibility of the tube in polyethylene and cis - and trans -polybutadiene systems. − …”

Section: Introductionmentioning

confidence: 99%

Dynamics of Long Entangled Polyisoprene MeltsviaMultiscale Modeling

et al. 2021

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A recently proposed hierarchical triple-scale simulation methodology (Behbahani et al., Macromolecules, 2021, 54, 2740–2762) is applied to cis-1,4 polyisoprene melts of a broad range of molecular weights, from oligomers to commercial-grade entangled materials. Dynamics are systematically probed over 12 orders of magnitude in time using a combination of atomistic and bottom-up parameterized coarse-grained and slip-spring simulations. Following calibration of the slip-spring simulations using the end-to-end autocorrelation function, generated data are contrasted to dielectric relaxation spectroscopy experiments and rheological measurements in the literature. A good agreement is found, particularly for highly entangled polymer melts, supporting the ability of the scheme to provide bottom-up parameter-free predictions on the dynamics of polymeric materials. Finally, we systematically examine the application of theoretical models to our strictly monodisperse cis-1,4 polyisoprene melts and provide estimates of the phenomenological parameters employed.

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Effects of tube persistence length on dynamics of mildly entangled polymers

Cited by 23 publications

References 35 publications

Tube Diameter of Stretched and Compressed Permanently Entangled Polymers

Tube Diameter of Stretched and Compressed Permanently Entangled Polymers

Clustering of Entanglement Points in Highly Strained Polymer Melts

Dynamics of Long Entangled Polyisoprene MeltsviaMultiscale Modeling

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