What question did this study set out to answer?

To evaluate and improve theoretical models of entangled polymer dynamics using nonequilibrium molecular dynamics simulations of Kremer–Grest polymer chains subjected to nonlinear shear flow.

November 25, 2019Journal of Polymer Science Part B Polymer PhysicsOpen Access

Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics

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Authors

MAMuhammad Anwar RGR. Graham

Discussion

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Overview

Computational simulation study reveals rheological deviations from tube models in sheared entangled polymers, highlighting mechanisms governing nonlinear melt dynamics.

Key Points

To evaluate and improve theoretical models of entangled polymer dynamics using nonequilibrium molecular dynamics simulations of Kremer–Grest polymer chains subjected to nonlinear shear flow.
Conducted equilibrium and nonequilibrium molecular dynamics simulations of Kremer–Grest chains of 512 and 1000 beads, corresponding to 8 and 15 entanglements.
Calculated linear rheological properties via stress autocorrelation to extract tube model parameters, and evaluated nonlinear shear viscosity, normal stress differences, and chain contour length.
Applied rapid reversing flow protocols to quantify recoverable strain and compared transient shear stress maxima against the GLaMM model, the Xie and Schweizer model, and experimental melt data.
Simulation outputs revealed systematic deviations from GLaMM model predictions that intensified with longer chain lengths of 1000 beads.
Kremer–Grest simulations reproduced experimental transient shear stress maximum data for polystyrene melts more closely than either the GLaMM or Xie and Schweizer models.
Flow reversal simulations successfully captured recoverable strain values, providing a direct probe of the structural melt state immediately prior to reversal.

Cite This Study

Anwar et al. (2019) studied this question.

synapsesocial.com/papers/6a9631105ab83fbd48d7c4cd https://doi.org/10.1002/polb.24904

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November 25, 2019Journal of Polymer Science Part B Polymer PhysicsOpen Access

Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics

View Full Paper

Ask AI

Bookmark

Authors

MAMuhammad Anwar RGR. Graham

Discussion

Member takes

Overview

Computational simulation study reveals rheological deviations from tube models in sheared entangled polymers, highlighting mechanisms governing nonlinear melt dynamics.

Key Points

To evaluate and improve theoretical models of entangled polymer dynamics using nonequilibrium molecular dynamics simulations of Kremer–Grest polymer chains subjected to nonlinear shear flow.
Conducted equilibrium and nonequilibrium molecular dynamics simulations of Kremer–Grest chains of 512 and 1000 beads, corresponding to 8 and 15 entanglements.
Calculated linear rheological properties via stress autocorrelation to extract tube model parameters, and evaluated nonlinear shear viscosity, normal stress differences, and chain contour length.
Applied rapid reversing flow protocols to quantify recoverable strain and compared transient shear stress maxima against the GLaMM model, the Xie and Schweizer model, and experimental melt data.
Simulation outputs revealed systematic deviations from GLaMM model predictions that intensified with longer chain lengths of 1000 beads.
Kremer–Grest simulations reproduced experimental transient shear stress maximum data for polystyrene melts more closely than either the GLaMM or Xie and Schweizer models.
Flow reversal simulations successfully captured recoverable strain values, providing a direct probe of the structural melt state immediately prior to reversal.

Cite This Study

Anwar et al. (2019) studied this question.

synapsesocial.com/papers/6a9631105ab83fbd48d7c4cd https://doi.org/10.1002/polb.24904

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