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Coarse-grained (CG) models using local density (LD) potentials improve simulations. Optimizing the LD potential

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Area of Science:

  • Computational chemistry and materials science
  • Development of advanced simulation methodologies

Background:

  • Low-resolution coarse-grained (CG) models are essential for simulating complex systems beyond the reach of all-atom (AA) models.
  • One-body potentials of local density (LD) are increasingly used alongside traditional pair potentials in CG models.
  • LD potentials enhance CG model transferability and accuracy for thermodynamic properties, interfaces, and many-body correlations.

Purpose of the Study:

  • To systematically investigate the properties and impact of local density (LD) potentials in coarse-grained (CG) simulations.
  • To explore the non-uniqueness of pair and LD potentials and their transformation properties.
  • To assess the sensitivity of CG models to different weighting functions for defining local density.

Main Methods:

  • Derivation and numerical demonstration of a transformation for pair and LD potentials preserving forces and equilibrium distribution.
  • Application of the multiscale coarse-graining (MS-CG) method to parameterize both pair and LD potentials simultaneously.
  • Systematic testing of CG models for glycerol using different weighting functions (Lucy, smoothed Heaviside) for local density definition.

Main Results:

  • A non-trivial transformation exists for pair and LD potentials, indicating non-uniqueness in bottom-up parameterization.
  • The MS-CG model with a short-ranged Lucy function accurately reproduced AA model properties (structure, EOS, interface) for glycerol.
  • Model accuracy decreased with increasing range of the Lucy function; similar performance was observed with a first-solvation-shell Heaviside function, but degraded at other ranges.

Conclusions:

  • The choice of weighting function and its range significantly impacts the accuracy of CG models employing LD potentials.
  • Short-ranged weighting functions, particularly those focused on the first solvation shell, yield the most accurate results for the studied system.
  • The findings provide crucial insights for developing more reliable and transferable coarse-grained models for complex fluids.