Viscoelasticity and primitive path analysis of entangled polymer liquids: From F-actin to polyethylene

Uchida, Nozomu; Grest, Gary S.; Everaers, Ralf

doi:10.1063/1.2825597

Cited by 96 publications

(167 citation statements)

References 29 publications

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“…When increasing the bending stiffness, k bend , from 0 to 2ε, the entanglement length, N e , was reduced from 70 to 20 [97,119], thus increasing the effective chain length. With this bending potential added into the FENE model, a scaling law between the entanglement length and the reduced polymer density was derived from computer simulation results and scaling arguments [120]. The obtained scaling law is found to be consistent with the experimental results on different polymer classes for the entire range, from loosely to tightly entangled polymers [120].…”

supporting

confidence: 59%

“…With this bending potential added into the FENE model, a scaling law between the entanglement length and the reduced polymer density was derived from computer simulation results and scaling arguments [120]. The obtained scaling law is found to be consistent with the experimental results on different polymer classes for the entire range, from loosely to tightly entangled polymers [120]. Therefore, including the bending potential into the FENE model is a very common extension [16,[121][122][123].…”

supporting

confidence: 48%

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Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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confidence: 59%

supporting

confidence: 48%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…Consistent with previous work [20,29], we adopt here the formalism by Uchida et al [30] showing that the entanglement length of the polymer solution, L e , can be expressed as a simple function of the polymer Kuhn length, l K , and the solution density, ρ:…”

Section: Resultsmentioning

confidence: 98%

Density effects in entangled solutions of linear and ring polymers

Nahali

Rosa

2016

J. Phys.: Condens. Matter

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In this paper, we employ Molecular Dynamics computer simulations to study and compare the statics and dynamics of linear and circular (ring) polymer chains in entangled solutions of different densities. While we confirm that linear chain conformations obey Gaussian statistics at all densities, rings tend to crumple becoming more and more compact as density increases. Conversely, contact frequencies between chain monomers are shown to depend on solution density for both chain topologies. Relaxation of chains at equilibrium is also shown to depend on topology, with ring polymers relaxing faster than their linear counterparts. Finally, we discuss the local viscoelastic properties of the solutions by showing that diffusion of dispersed colloid-like particles is markedly faster in the rings case.

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“…79 Concepts and properties such as entanglement density scaling, 58,59,80 entanglement molecular weight, 58,61,[64][65][66][67]81 CLF potential, 62,81 tube potential, 82 dilution exponent, 63 onset of entanglements, 83,84 and even the literal picture of a tube [85][86][87][88][89] enclosing a chain and the associated tube survival probability, have been investigated. Despite the available microscopic information, the many chain nature of entanglement remains unclear.…”

Section: Introductionmentioning

confidence: 99%

Microscopic Description of Entanglements in Polyethylene Networks and Melts: Strong, Weak, Pairwise, and Collective Attributes

2012

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Abstract:We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can be considered as a collective entanglement effect, as in tube model theories, or as certain pairwise uncrossability interactions, as in slip-link models.A pairwise parameter, which varies between these limiting cases, shows that, for the systems studied, the character of the entanglement environment is more pairwise than collective. We employ a novel methodology, which analyzes entanglement constraints into a complete set of pairwise interactions, similar to slip links. Entanglement confinement is assembled by a plethora of links, with a spectrum of confinement strengths, from strong to weak. The strength of interactions is quantified through a link 'persistence', which is the fraction of time for which the links are active. By weighting links according to their strength, we show that confinement is imposed mainly by the strong ones, and that the weak, trapped, uncrossability interactions cannot contribute to the low frequency modulus of an elastomer, or the plateau modulus of a melt. A selfconsistent scheme for mapping topological constraints to specific, strong binary links, according to a given entanglement density, is proposed and validated. Our results demonstrate that slip links can be viewed as the strongest pairwise interactions of a collective entanglement environment. The methodology developed provides a basis for bridging the gap between atomistic simulations and mesoscopic slip link models.

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Viscoelasticity and primitive path analysis of entangled polymer liquids: From F-actin to polyethylene

Cited by 96 publications

References 29 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Density effects in entangled solutions of linear and ring polymers

Microscopic Description of Entanglements in Polyethylene Networks and Melts: Strong, Weak, Pairwise, and Collective Attributes

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