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A multiple time step scheme for multiresolved models of macromolecules.

Nicodemo Di Pasquale1, Richard J Gowers, Paola Carbone

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This study introduces a multiple time step (MTS) scheme for hybrid particle models, efficiently simulating polymer melts by treating coarse-grained beads and atoms at different integration speeds. The method accurately preserves model properties.

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Area of Science:

  • Computational chemistry and materials science.
  • Multiscale modeling and simulation techniques.

Background:

  • Hybrid particle models combine coarse-grained beads and atoms, leading to disparate time scales.
  • Molecular dynamics simulations of these models necessitate efficient integration schemes to handle multiple time scales.

Purpose of the Study:

  • To propose and validate a simple multiple time step (MTS) algorithm for hybrid particle models.
  • To assess the impact of the proposed MTS scheme on the structural and dynamic properties of polymer melts.

Main Methods:

  • Developed a novel MTS algorithm approximating slow coarse-grained bead-bead interactions using Taylor series expansion.
  • Integrated fast atom-atom interactions at each time step.
  • Applied the MTS scheme to a hybrid model of atactic polystyrene melt.

Main Results:

  • The MTS scheme successfully simulated the hybrid model without altering its structure.
  • Local dynamics and free diffusion properties remained unchanged after applying the MTS integration.
  • The proposed algorithm demonstrates efficiency for multiresolved polymer melt simulations.

Conclusions:

  • The developed MTS algorithm is a robust and accurate method for simulating multiresolved polymer melts.
  • This approach enables confident and efficient simulation of complex polymer systems using hybrid particle models.