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Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based

David D Hsu1, Wenjie Xia2, Steven G Arturo3

  • 1Department of Mechanical Engineering, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208-3109, United States.

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|November 19, 2015
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This summary is machine-generated.

We developed a new coarse-grain model for simulating methacrylate polymers. This efficient strategy accurately captures thermomechanical properties at larger scales than atomistic simulations.

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Area of Science:

  • Polymer Science
  • Materials Science
  • Computational Chemistry

Background:

  • Atomistic simulations are computationally expensive for large-scale polymer behavior.
  • Coarse-grain (CG) models offer a way to bridge length and time scales.
  • Developing accurate and transferable CG models for diverse polymers remains a challenge.

Purpose of the Study:

  • To present a versatile, systematic two-bead-per-monomer coarse-grain modeling strategy.
  • To enable simulation of thermomechanical behavior of methacrylate polymers at scales beyond atomistic methods.
  • To establish a transferable and efficient scale-bridging approach.

Main Methods:

  • Generic bonded interaction parameters were established via Boltzmann inversion.
  • Lennard-Jones nonbonded potentials with specific parameters captured side-chain features.
  • Parameters were validated against density and glass-transition temperature from all-atomistic simulations.

Main Results:

  • The model successfully simulates thermomechanical behavior at significantly larger scales.
  • Validated force field using Flory-Fox scaling, self-diffusion coefficients, and modulus of elasticity for poly(methyl methacrylate) (p(MMA)).
  • Demonstrated transferability across five different methacrylate polymers.

Conclusions:

  • The developed CG strategy is versatile, efficient, and accurate for methacrylate polymers.
  • This scale-bridging approach facilitates investigation of complex polymer systems.
  • Enables future studies on copolymers, polymer blends, and nanocomposites.