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The dual-potential approach accurately models molecular structures and energies, predicting temperature effects in coarse-grained (CG) models. This method also precisely reproduces the specific heat of atomic models using generalized fluctuation relationships.

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Area of Science:

  • Computational chemistry
  • Statistical mechanics
  • Materials science

Background:

  • Coarse-grained (CG) models simplify complex molecular systems.
  • Accurately capturing temperature-dependent properties in CG models remains a challenge.
  • Implicit solvent models are crucial for simulating systems with significant solvent entropy.

Purpose of the Study:

  • To investigate the dual-potential approach for implicit solvent CG models.
  • To assess the accuracy of predicting temperature-dependence of effective CG potentials.
  • To establish a link between atomic specific heat and CG energetic fluctuations.

Main Methods:

  • Constructing implicit solvent CG models at varying resolutions (R = 0.10–0.95) from Lennard-Jones fluids.
  • Employing the dual-potential approach in constant volume and pressure ensembles.
  • Approximating many-body potentials using pair and volume potentials derived from multiscale coarse-graining and self-consistent pressure-matching.

Main Results:

  • Pair potentials became more attractive, while volume potentials became more repulsive with increasing temperature.
  • The dual-potential approach accurately reproduced atomic energetics and their temperature-dependence.
  • An exact relationship between atomic specific heat and CG energetic fluctuations was derived and validated.

Conclusions:

  • The dual-potential approach effectively models temperature-dependent properties of implicit solvent CG models.
  • This method accurately predicts the thermodynamic specific heat of the underlying atomic system.
  • The derived generalized fluctuation relationship enhances the predictive power of CG models.