Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics

Xiaoyu Chen; Paola Carbone; Welchy L. Cavalcanti; Giuseppe Milano; Florian Müller-Plathe

doi:10.1021/ma0707178

Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics

Xiaoyu Chen, Paola Carbone, Welchy L. Cavalcanti, Giuseppe Milano, Florian Müller-Plathe

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

Abstract

The reverse nonequilibrium molecular dynamics (RNEMD) method is implemented to predict the viscosity of a coarse-grained model of short-chain polystyrene. The coarse-grained model has been derived to reproduce the structure of polystyrene. It is therefore not a generic model, but polymer-specific. Here, its performance for dynamical quantities is tested. The zero-shear viscosity is compared with experimental data. The pronounced difference can be mainly attributed to the inherent dynamic properties of the coarse-grained model. The qualitative results are compared to previous results calculated via conventional nonequilibrium molecular dynamics (NEMD) and more generic polymer models, and the agreement is reasonable. The structural alterations under shear are investigated by characterizing the molecular deformation and birefringence extinction angle. © 2007 American Chemical Society.

Original language	English
Pages (from-to)	8087-8095
Number of pages	8
Journal	Macromolecules
Volume	40
Issue number	22
DOIs	https://doi.org/10.1021/ma0707178
Publication status	Published - 30 Oct 2007

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title = "Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics",

abstract = "The reverse nonequilibrium molecular dynamics (RNEMD) method is implemented to predict the viscosity of a coarse-grained model of short-chain polystyrene. The coarse-grained model has been derived to reproduce the structure of polystyrene. It is therefore not a generic model, but polymer-specific. Here, its performance for dynamical quantities is tested. The zero-shear viscosity is compared with experimental data. The pronounced difference can be mainly attributed to the inherent dynamic properties of the coarse-grained model. The qualitative results are compared to previous results calculated via conventional nonequilibrium molecular dynamics (NEMD) and more generic polymer models, and the agreement is reasonable. The structural alterations under shear are investigated by characterizing the molecular deformation and birefringence extinction angle. {\textcopyright} 2007 American Chemical Society.",

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T1 - Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics

AU - Chen, Xiaoyu

AU - Carbone, Paola

AU - Cavalcanti, Welchy L.

AU - Milano, Giuseppe

AU - Müller-Plathe, Florian

PY - 2007/10/30

Y1 - 2007/10/30

N2 - The reverse nonequilibrium molecular dynamics (RNEMD) method is implemented to predict the viscosity of a coarse-grained model of short-chain polystyrene. The coarse-grained model has been derived to reproduce the structure of polystyrene. It is therefore not a generic model, but polymer-specific. Here, its performance for dynamical quantities is tested. The zero-shear viscosity is compared with experimental data. The pronounced difference can be mainly attributed to the inherent dynamic properties of the coarse-grained model. The qualitative results are compared to previous results calculated via conventional nonequilibrium molecular dynamics (NEMD) and more generic polymer models, and the agreement is reasonable. The structural alterations under shear are investigated by characterizing the molecular deformation and birefringence extinction angle. © 2007 American Chemical Society.

AB - The reverse nonequilibrium molecular dynamics (RNEMD) method is implemented to predict the viscosity of a coarse-grained model of short-chain polystyrene. The coarse-grained model has been derived to reproduce the structure of polystyrene. It is therefore not a generic model, but polymer-specific. Here, its performance for dynamical quantities is tested. The zero-shear viscosity is compared with experimental data. The pronounced difference can be mainly attributed to the inherent dynamic properties of the coarse-grained model. The qualitative results are compared to previous results calculated via conventional nonequilibrium molecular dynamics (NEMD) and more generic polymer models, and the agreement is reasonable. The structural alterations under shear are investigated by characterizing the molecular deformation and birefringence extinction angle. © 2007 American Chemical Society.

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EP - 8095

JO - Macromolecules

JF - Macromolecules

IS - 22

ER -

Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics

Abstract

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