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Michael Andrew Seaton1, Benjamin Thomas Speake1, Ilian T Todorov1

  • 1Scientific Computing, UKRI Science and Technology Facilities Council, STFC Daresbury Laboratory, Sci-Tech Daresbury, Keckwick Lane, Warrington WA4 4AD, United Kingdom.

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This study introduces a new method for coarse-grained molecular dynamics (CG-MD) models of polar solvents like water. It ensures accurate dielectric properties for simulations of electrolytes and membranes.

Keywords:
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Area of Science:

  • Soft condensed matter physics
  • Computational chemistry
  • Materials science

Background:

  • Accurate modeling of polar solvents, such as water, is crucial for understanding soft condensed matter properties.
  • Representing the dielectric nature, including molecular charge distributions and network structuring, is essential for polar solvents.
  • Integrating these dielectric phenomena into larger-than-atomistic simulation techniques like coarse-grained molecular dynamics (CG-MD) and dissipative particle dynamics (DPD) remains a challenge.

Purpose of the Study:

  • To develop and justify a suitable coarse-graining level for polar solvents in CG-MD simulations.
  • To enable comparison of polar CG models against underlying atomistic models.
  • To adapt a non-polar DPD water model for simulations involving liquid electrolytes and solvated organic membranes.

Main Methods:

  • Polarization of a previously developed non-polar DPD water model.
  • Simulation of liquid electrolytes and solvated organic membranes using the polarized DPD water model.
  • Comparison of the polarized DPD water model's dielectric properties against the TIP3P water model.
  • Assessment of changes in properties already well-represented by the non-polar model.

Main Results:

  • A novel approach to determine the appropriate coarse-graining level for polar solvents in CG-MD simulations.
  • Successful polarization of a non-polar DPD water model, making it suitable for dielectric medium simulations.
  • Quantitative comparison of the new polar CG model's performance against an atomistic model (TIP3P water).

Conclusions:

  • The proposed method provides a viable strategy for coarse-graining polar solvents, capturing essential dielectric properties.
  • The polarized DPD water model demonstrates fitness as a dielectric medium for simulating complex systems like electrolytes and membranes.
  • This work advances the application of CG-MD and DPD methods in studying soft condensed matter systems with polar components.