5D Entanglement in Star Polymer Dynamics

Korolkovas, Airidas

doi:10.1002/adts.201800078

Cited by 3 publications

(4 citation statements)

References 48 publications

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“…The model is based on a new original approach to simulate entangled of polymer in melt or concentrated solution conditions, reported in an earlier work, which was recently successfully used to study polymer brushes under shear flow and also has been extended to simulate star polymers …”

Section: Model and Methodsmentioning

confidence: 99%

“…The model is based on a new original approach to simulate entangled of polymer in melt or concentrated solution conditions, reported in an earlier work, 22 which was recently successfully used to study polymer brushes under shear flow 23 and also has been extended to simulate star polymers. 24 The main idea is to use a pseudocontinuous model of a polymer solution, consisting of long chains interacting through a soft potential field. The motion is then resolved using Brownian dynamics with large time steps.…”

Section: ■ Model and Methodsmentioning

confidence: 99%

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Entanglement Reduction Induced by Geometrical Confinement in Polymer Thin Films

García

Barrat

2018

Macromolecules

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We report simulation results on melts of entangled linear polymers confined in a freestanding thin film. We study how the geometric constraints imposed by the confinement alter the entanglement state of the system compared to the equivalent bulk system using various observables. We find that the confinement compresses the chain conformation uniaxially, decreasing the volume pervaded by the chain, which in turn reduces the number of the accessible inter-chain contact that could lead to entanglements. This local and non-uniform effect depends on the position of the chain within the film. We also test a recently presented theory that predicts how the number of entanglements decreases with geometrical confinement. arXiv:1809.03831v1 [cond-mat.soft]

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Section: Model and Methodsmentioning

confidence: 99%

Section: ■ Model and Methodsmentioning

confidence: 99%

Entanglement Reduction Induced by Geometrical Confinement in Polymer Thin Films

García

Barrat

2018

Macromolecules

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“…AFM image of a 1 day aged solution revealed a network of flat tape-like fibers (Figures d and S17d), due to the chain entanglement between the multiple arms above a certain chain length. Such a cross-linking effect is a very common phenomenon in the synthesis of highly branched covalent polymers and is usually observed above a critical polymerization time . Thus, time-dependent morphological studies clearly showcase the temporal formation of the blocky core-multiarmed star copolymer via the kinetic route.…”

Section: Resultsmentioning

confidence: 86%

Pathway Complexity in Supramolecular Copolymerization and Blocky Star Copolymers by a Hetero-Seeding Effect

et al. 2023

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This study unravels the intricate kinetic and thermodynamic pathways involved in the supramolecular copolymerization of the two chiral dipolar naphthalene monoimide (NMI) building blocks (O-NMI and S-NMI), differing merely by a single heteroatom (oxygen vs sulfur). O-NMI exhibits distinct supramolecular polymerization features as compared to S-NMI in terms of its pathway complexity, hierarchical organization, and chiroptical properties. Two distinct self-assembly pathways in O-NMI occur due to the interplay between the competing dipolar interactions among the NMI chromophores and amide−amide hydrogen (H)-bonding that engenders distinct nanotapes and helical fibers, from its antiparallel and parallel stacking modes, respectively. In contrast, the propensity of S-NMI to form only a stable spherical assembly is ascribed to its much stronger amide−amide H-bonding, which outperforms other competing interactions. Under the thermodynamic route, an equimolar mixture of the two monomers generates a temporally controlled chiral statistical supramolecular copolymer that autocatalytically evolves from an initially formed metastable spherical heterostructure. In contrast, the sequence-controlled addition of the two monomers leads to the kinetically driven hetero-seeded block copolymerization. The ability to trap O-NMI in a metastable state allows its secondary nucleation from the surface of the thermodynamically stable S-NMI spherical "seed", which leads to the core-multiarmed "star" copolymer with reversibly and temporally controllable length of the growing O-NMI "arms" from the S-NMI "core". Unlike the one-dimensional self-assembly of O-NMI and its random co-assembly with S-NMI, which are both chiral, unprecedentedly, the preferred helical bias of the nucleating O-NMI fibers is completely inhibited by the absence of stereoregularity of the S-NMI "seed" in the "star" topology.

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“…The longest trajectory so far reported for a hardcore model of Kremer-Grest type 41 is 7 × 10 4 τ e , and for a smaller softcore system of star polymers 9 × 10 6 τ e was achieved. 42 At present, not even a glimpse of the slow mode is within reach of such models containing internal chain motion.…”

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confidence: 99%

Giant fluctuations in sheared viscoelastic fluids emerging in a mesoscale simulation

Korolkovas

2018

Preprint

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Shear flow is known to induce huge density fluctuations in otherwise clear and uniform polymer solutions. This effect is rooted in the elasticity of the entangled polymer network, and can span distances over a thousand chains wide. It has been observed in many scattering experiments, and later explained by mathematical theories.Here we inspect this phenomenon from a direct particle simulation viewpoint. The main novelty is a velocity dependent friction force, coupling the entire system and solved efficiently with sparse matrix algebra. Our minimalist model runs on a desktop PC and the results agree well with experiments.A sugar cube in a cup of tea dissolves faster by stirring with a spoon. In contrast, certain non-Newtonian fluids defy this common sense and become less homogeneous under shear. It is evidenced by a butterfly-shaped scattering pattern of light (SALS) 2 and neutrons (SANS) 3 emerging under a strong deformation. Examples include clay, 4-7 nanoparticle 8 and 1

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5D Entanglement in Star Polymer Dynamics

Cited by 3 publications

References 48 publications

Entanglement Reduction Induced by Geometrical Confinement in Polymer Thin Films

Entanglement Reduction Induced by Geometrical Confinement in Polymer Thin Films

Pathway Complexity in Supramolecular Copolymerization and Blocky Star Copolymers by a Hetero-Seeding Effect

Giant fluctuations in sheared viscoelastic fluids emerging in a mesoscale simulation

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