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Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics.

Brandon L Peters1, K Michael Salerno2, Anupriya Agrawal3

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Coarse-grained models for polyethylene (PE) capture polymer motion across scales. Pressure corrections to iterative Boltzmann inversion (IBI) potentials do not significantly alter dynamics but impact transferability across temperatures.

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Area of Science:

  • Polymer Physics
  • Computational Materials Science
  • Coarse-Grained Modeling

Background:

  • Polymer viscoelasticity arises from complex multi-scale dynamics.
  • Accurately simulating these dynamics across broad length and time scales remains a significant challenge.
  • Coarse-grained (CG) modeling offers a computationally efficient approach to study polymer systems.

Purpose of the Study:

  • To investigate the impact of pressure corrections in iterative Boltzmann inversion (IBI) on coarse-grained potentials for polyethylene (PE).
  • To assess the transferability of these coarse-grained potentials across different temperatures.
  • To evaluate the effectiveness of CG models in capturing the dynamics of polymer melts.

Main Methods:

  • Construction of coarse-grained models for polyethylene (PE) with varying bead sizes (3-6 methyl groups).
  • Application of iterative Boltzmann inversion (IBI) to derive nonbonded pair potentials.
  • Implementation of pressure corrections to the IBI-derived potentials.
  • Comparison of simulation results (pair correlation functions, pressure, mean-square displacements, stress autocorrelation functions) between atomistic and coarse-grained models at different temperatures.

Main Results:

  • IBI successfully reproduced atomistic pair correlation functions but resulted in higher pressures for CG models.
  • Pressure corrections led to deeper potential minima and smaller effective bead diameters.
  • Both IBI and pressure-corrected IBI potentials yielded similar mean-square displacements and stress autocorrelation functions.
  • The time rescaling factor required for dynamic matching showed strong temperature dependence, impacting potential transferability.

Conclusions:

  • Pressure corrections in IBI for PE coarse-grained models do not fundamentally alter the simulated dynamics (MSDs, stress relaxation).
  • The transferability of coarse-grained potentials across temperatures is limited, necessitating careful consideration of the simulation temperature during potential development.
  • Coarse-grained modeling, even with pressure corrections, provides a valuable tool for understanding polymer dynamics, but temperature-dependent transferability needs further investigation.