Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements

Ge, Ting; Pierce, Flint; Perahia, Dvora; Grest, Gary S.; Robbins, Mark O.

doi:10.1103/physrevlett.110.098301

Cited by 87 publications

(136 citation statements)

References 37 publications

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“…For simplicity, we will consider the chains which are unbreakable and absolutely flexible, whereas the steric restrictions due to excluding volume, are taken into account. Although this coarse‐grained representation of a polymer chain does not account for the chemical structure of specific polymer, it can reproduce many aspects of the mechanical behavior of linear homopolymers …”

Section: Simulation Methodsmentioning

confidence: 99%

Size‐dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations

Deng

Arinstein

Zussman

2017

J Polym Sci B Polym Phys

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The microstructure of polymer matrix under cylindrical confinement is key to understanding the size-dependent thermomechanical behavior of electrospun nanofibers. Coarsegrained molecular dynamics simulation was applied here to probe polymer systems under cylindrical confinement, prepared with or without pre-stretching. Simulation results showed that below a certain radius, a noticeable increase of the elastic modulus is observed with the decrease of the radius of cylindrical confinement. This size-dependent mechanical behavior correlated to the degree of polymer chain orientation. Modulation of density and bond orientation in the radial direction was observed: the density and bond orientation began to oscillate, increasing the oscillation amplitudes with decreases in the radius. Such behavior suggests that the cylindrical confinement enhances the bond alignment of the entire fiber and not in the near-surface layers only. The unstretched fibers had uniform density distribution along the fiber axis, while the stretched fibers demonstrated a fluctuation in density distribution. The crossover radius of size-dependent behavior was two orders of magnitude smaller than observed in real experiments, demonstrating that the confinement affects some internal fiber scale, which exceeds the scale of individual macromolecules, and this internal scale may be related to supramolecular structures of the polymer matrix rather than the individual macromolecules.

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Section: Simulation Methodsmentioning

confidence: 99%

Size‐dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations

Deng

Arinstein

Zussman

2017

J Polym Sci B Polym Phys

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“…Self-healing materials are able to partially or completely heal damage inflicted on them, in particular by repairing cracks 1 2 3 4 5 6 7 8 9 . Stiff materials that self-heal in wet environment would greatly benefit biomedical applications, in particular by extending the lifetime of implants, but most self-healing polymeric chemistries are not suitable for aqueous environments 10 .…”

mentioning

confidence: 99%

Segmented molecular design of self-healing proteinaceous materials

Sariola

Pena‐Francesch

Jung

et al. 2015

Sci Rep

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Hierarchical assembly of self-healing adhesive proteins creates strong and robust structural and interfacial materials, but understanding of the molecular design and structure–property relationships of structural proteins remains unclear. Elucidating this relationship would allow rational design of next generation genetically engineered self-healing structural proteins. Here we report a general self-healing and -assembly strategy based on a multiphase recombinant protein based material. Segmented structure of the protein shows soft glycine- and tyrosine-rich segments with self-healing capability and hard beta-sheet segments. The soft segments are strongly plasticized by water, lowering the self-healing temperature close to body temperature. The hard segments self-assemble into nanoconfined domains to reinforce the material. The healing strength scales sublinearly with contact time, which associates with diffusion and wetting of autohesion. The finding suggests that recombinant structural proteins from heterologous expression have potential as strong and repairable engineering materials.

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“…Aside from including a bending potential, there have now been a number of studies of the FENE model where the cutoff has been increased to include the attractive well, i.e., r cutoff =1.5∼2.5 σ. With the attractive well, the FENE model has been applied to study the glass transition temperature [127][128][129][130], scission and recombination in worm-like micelles and equilibrium polymers [131][132][133][134], surface tension [135], dielectric relaxation [136], polymer welding [137,138], strain hardening [121,122] and other properties.…”

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confidence: 99%

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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Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements

Cited by 87 publications

References 37 publications

Size‐dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations

Size‐dependent mechanical properties of glassy polymer nanofibers via molecular dynamics simulations

Segmented molecular design of self-healing proteinaceous materials

Challenges in Multiscale Modeling of Polymer Dynamics

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