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Transferability of coarse-grained force fields: the polymer case.

Paola Carbone1, Hossein Ali Karimi Varzaneh, Xiaoyu Chen

  • 1Eduard-Zintl-Institut für Anorganishe und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany. p.carbone@theo.chemie.tu-darmstadt.de

The Journal of Chemical Physics
|February 20, 2008
PubMed
Summary

This study shows coarse-grained (CG) force fields for polymers have limited transferability. Polyamide-6,6 models are transferable across conditions, unlike polystyrene models, due to finer bead resolution.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Physics

Background:

  • Coarse-graining (CG) simplifies complex molecular systems for large-scale simulations.
  • A critical challenge is determining the transferability of CG force fields across different thermodynamic states and systems.
  • Iterative Boltzmann inversion (IBI) is a common method for developing CG force fields.

Purpose of the Study:

  • To evaluate the transferability of an IBI-developed CG force field for polymers (polystyrene and polyamide-6,6) under varying thermodynamic conditions.
  • To compare the accuracy of CG models against atomistic simulations for static, dynamic, and thermodynamic properties.
  • To identify factors influencing CG force field transferability, such as bead resolution and polymer structure.

Main Methods:

  • Developed CG force fields using iterative Boltzmann inversion (IBI) optimized against atomistic simulation data.
  • Simulated bulk polystyrene and polyamide-6,6 using both CG and atomistic models.
  • Systematically varied temperature and pressure to assess transferability of CG models.
  • Analyzed static (density), dynamic (self-diffusion), and thermodynamic (isothermal compressibility) properties.

Main Results:

  • The CG model for polystyrene showed limited transferability, failing to accurately predict density changes at lower temperatures and overestimating isothermal compressibility.
  • The CG model for polyamide-6,6 demonstrated excellent transferability across a range of temperatures and pressures, accurately capturing structural rearrangements and thermodynamic properties.
  • CG dynamics were generally faster than atomistic dynamics, but the discrepancy reduced at higher temperatures for polyamide-6,6.
  • Finer bead resolution in the polyamide-6,6 model was identified as a key factor for its superior transferability compared to polystyrene.

Conclusions:

  • The transferability of CG force fields is system-dependent and influenced by the level of coarse-graining.
  • The polyamide-6,6 CG model, with its finer resolution, is highly transferable, making it suitable for diverse thermodynamic conditions.
  • The polystyrene CG model requires careful consideration of its limited temperature and pressure transferability.
  • Future CG force field development should prioritize achieving higher transferability through optimized bead definition and parameterization strategies.