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This study combines bottom-up coarse-grained (CG) polymer models with dissipative potentials to achieve dynamically accurate simulations. A parameterizable friction factor corrects accelerated dynamics, with rotational motion offering a practical approach for longer chains.

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Area of Science:

  • Computational Chemistry and Materials Science
  • Polymer Physics and Simulation

Background:

  • Coarse-grained (CG) polymer models simplify all-atom (AA) representations for computational efficiency.
  • Bottom-up CG model parameterization methods, like iterative Boltzmann inversion (IBI), preserve chemical specificity but often result in artificially accelerated dynamics compared to AA models.

Purpose of the Study:

  • To investigate the combination of a bottom-up CG model with a dissipative potential for dynamically accurate simulations.
  • To determine a parameterizable friction factor to correct the unphysically fast dynamics of IBI-generated force fields.

Main Methods:

  • Generated the conservative force field using iterative Boltzmann inversion (IBI).
  • Augmented the IBI force field with a dissipative Langevin thermostat, introducing a friction factor.
  • Studied linear polystyrene oligomer melts (11, 21, 41 monomers) with one monomer per CG site.
  • Parameterized the friction factor using translational monomer diffusion, translational chain diffusion, and rotational chain motion from AA dynamics.

Main Results:

  • The required friction parameter value varied depending on the dynamic mode used for parameterization.
  • Short-time monomer dynamics required higher friction, long-time chain dynamics required lower friction, and rotational dynamics fell in between.
  • Friction range narrowed with increasing chain length; rotational dynamics provided a practical parameter value for longer chains.
  • Equilibrium chain structures were non-Gaussian, with longer chains approximating ideal chain dimensions more closely.

Conclusions:

  • Combining bottom-up CG models with dissipative potentials offers a route to chemically specific and dynamically correct simulations.
  • Rotational dynamics provide a robust method for parameterizing the friction factor for longer polymer chains.
  • The separability of conservative and dissipative potentials is maintained in this approach.