Dynamical and Structural Properties of Comb Long-Chain Branched Polymer in Shear Flow

Wang, Deyin; Wen, Xiaohui; Zhang, Dong; Tang, Jiajun

doi:10.3390/ijms231911290

Cited by 3 publications

(2 citation statements)

References 70 publications

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“…However, it depends on phenomenological settings, for example, parameters such as cell size, particle density and collision frequency 61,62 . SRD is now applied in polymer transport through obstacles and flow induced polymer translocation 63–68 . These lattice based methods naturally violates the translation and rotational symmetry so that the usage is limited.…”

Section: Dynamics Of Coarse‐graining and Dynamical Consistencymentioning

confidence: 99%

“…61,62 SRD is now applied in polymer transport through obstacles and flow induced polymer translocation. [63][64][65][66][67][68] These lattice based methods naturally violates the translation and rotational symmetry so that the usage is limited. In comparison to Equation ( 25), for both methods, the spatio correlation is induced by a adjacent velocity v cell , which can be expressed as P j cell γ ij v j .…”

Section: Dynamics Of Coarse-graining and Dynamical Consistencymentioning

confidence: 99%

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Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Shi

Huang

2023

WIREs Comput Mol Sci

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For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but also these CG models can provide sufficient structural and dynamical properties at both micro‐ and meso‐scopic levels. During the past decades, developments of these CG models are roughly in two directions, that is, generic and chemically system‐specific models. The developme of the formmer focuses on the capability of the model to capature the general properties of the system, for instance, scaling relations between both structural and dynamic properties with respect to chain length. On the other hand, to bridging the gap between physics and chemistry, chemically‐specifi models are also widely developed which are able to retain the inherent chemical–physical properties for a given polymer system. However, due to the reduction of atomistic degree of freedom a faithful reproduction of structure and especialy dynamics properties of the system is the maijor challenge. In this review, after a brief introduction of some widely used generic models, we present an overview of both recent achievements and remainning challendges in the development of chemically‐specific CG approaches, for the simulations of polymer systems.This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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Section: Dynamics Of Coarse‐graining and Dynamical Consistencymentioning

confidence: 99%

Section: Dynamics Of Coarse-graining and Dynamical Consistencymentioning

confidence: 99%

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Shi

Huang

2023

WIREs Comput Mol Sci

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Influence of the rigidity of the backbone and arms on the dynamical and conformational properties of the comb polymer in shear flow

Huang,

Wen,

Likos

et al. 2024

The Journal of Chemical Physics

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The dynamical and conformational properties of the comb polymer with various rigidities of the backbone and arms in steady shear flow are studied by using a hybrid mesoscale simulation approach that combines multiparticle collision dynamics with standard molecular dynamics. First, during the process of the comb polymer undergoing periodic tumbling motion, we find that the rigidity of the arms always promotes the tumbling motion of the comb polymer, but the rigidity of the backbone shifts from hindering to promoting it with increasing the rigidity of the arms. In addition, the comb polymer transitions from vorticity tumbling to gradient tumbling with the increase in shear rate. Second, the range of variation of the end-to-end distance of the backbone and the average end-to-end distance of the arms increases with the increase in the rigidity of the arms and backbone, respectively, and the range of both changes grows with the increase in shear rate. Furthermore, as the rigidity increases, the moldability of the comb polymer decreases and the orientation angle of the comb polymer increases.

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Crystallization and rheological properties of long-chain branched PBS polyesters and effect on multifilament properties

Chen,

Pan,

et al. 2024

Textile Research Journal

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Poly(butylene succinate) (PBS) is a biodegradable material widely used in the field of plastic parts and films. However, its weak molecular entanglement limits its development in several fields, e.g., fibers. To address this issue, in this study, the relationship between macromolecular entanglement and branching structures on the crystallization and rheological properties of PBS were investigated. Both strategies strongly affect the performance of PBS by influencing its crystallinity and crystallization rate, spherulite growth and morphology. The decrease of spherulite growth is about 15 μm s−1 at 85°C of the modified long-chain branched PBS. The structure also has a major influence on the rheological properties of the polymer: the network structure of the branched modified polyester makes PBS exhibit higher melt elasticity, which expands the processing window of PBS. Based on previous research, PBS multifilament were prepared by melt spinning. The existence of branched structure can significantly improve the performance of PBS fibers, the strength of PBS-POY fiber can reach 1.62 cN dtex−1, but it shows greater thermal stress value. This provides a new route for the preparation of degradable PBS fibers.

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Dynamical and Structural Properties of Comb Long-Chain Branched Polymer in Shear Flow

Cited by 3 publications

References 70 publications

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Influence of the rigidity of the backbone and arms on the dynamical and conformational properties of the comb polymer in shear flow

Crystallization and rheological properties of long-chain branched PBS polyesters and effect on multifilament properties

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