Dynamical simulations of coarse grain polymeric systems: Rouse and entangled dynamics

Abelardo Ramírez-Hernández; François A. Detcheverry; Brandon L. Peters; Verónica C. Chappa; Kenneth S. Schweizer; Marcus Müller; Juan J. De Pablo

doi:10.1021/ma400526v

Dynamical simulations of coarse grain polymeric systems: Rouse and entangled dynamics

Abelardo Ramírez-Hernández, François A. Detcheverry, Brandon L. Peters, Verónica C. Chappa, Kenneth S. Schweizer, Marcus Müller, Juan J. De Pablo

Research output: Contribution to journal › Article › peer-review

Abstract

A particle-based, theoretically informed coarse-grained model for multicomponent polymeric systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. Their inclusion in the model changes its behavior from Rouse to entangled, with scaling laws for the mean-square displacement and shear viscosity consistent with those observed in tube theories and in experiments.

Original language	English (US)
Pages (from-to)	6287-6299
Number of pages	13
Journal	Macromolecules
Volume	46
Issue number	15
DOIs	https://doi.org/10.1021/ma400526v
State	Published - Aug 13 2013

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1021/ma400526v

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abstract = "A particle-based, theoretically informed coarse-grained model for multicomponent polymeric systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. Their inclusion in the model changes its behavior from Rouse to entangled, with scaling laws for the mean-square displacement and shear viscosity consistent with those observed in tube theories and in experiments.",

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TY - JOUR

T1 - Dynamical simulations of coarse grain polymeric systems

T2 - Rouse and entangled dynamics

AU - Ramírez-Hernández, Abelardo

AU - Detcheverry, François A.

AU - Peters, Brandon L.

AU - Chappa, Verónica C.

AU - Schweizer, Kenneth S.

AU - Müller, Marcus

AU - De Pablo, Juan J.

PY - 2013/8/13

Y1 - 2013/8/13

N2 - A particle-based, theoretically informed coarse-grained model for multicomponent polymeric systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. Their inclusion in the model changes its behavior from Rouse to entangled, with scaling laws for the mean-square displacement and shear viscosity consistent with those observed in tube theories and in experiments.

AB - A particle-based, theoretically informed coarse-grained model for multicomponent polymeric systems is proposed to explore the dynamics of entangled polymeric melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. Their inclusion in the model changes its behavior from Rouse to entangled, with scaling laws for the mean-square displacement and shear viscosity consistent with those observed in tube theories and in experiments.

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U2 - 10.1021/ma400526v

DO - 10.1021/ma400526v

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JO - Macromolecules

JF - Macromolecules

IS - 15

ER -

Dynamical simulations of coarse grain polymeric systems: Rouse and entangled dynamics

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