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Coarse-grained models reveal solvent pair potentials depend more on density than temperature. A new global potential accurately models liquid solvents across wide conditions.

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Area of Science:

  • Computational chemistry
  • Statistical mechanics

Background:

  • Developing accurate coarse-grained (CG) models for industrial solvents like 1,4-dioxane and tetrahydrofuran is crucial for efficient molecular simulations.
  • Understanding the factors influencing effective pair potentials in these solvents is key to improving model transferability and predictive power.

Purpose of the Study:

  • To investigate the temperature and density dependence of effective pair potentials for 1-site CG models of 1,4-dioxane and tetrahydrofuran.
  • To develop a robust and predictive CG model for industrial solvents applicable across a wide range of liquid states.

Main Methods:

  • Utilized the generalized Yvon-Born-Green framework to analyze many-body correlations.
  • Developed a density-independent interaction potential combined with a configuration-independent volume potential.
  • Created a single global potential to model intermolecular structure and the pressure-volume equation of state.

Main Results:

  • Effective pair potentials showed higher sensitivity to density than temperature.
  • Density dependence of pair potentials was primarily attributed to many-body correlations.
  • Density dependence was found to be non-critical for accurately modeling intermolecular structure.
  • A single global potential successfully modeled liquid state points and the equation of state.

Conclusions:

  • The study provides fundamental insights into the density dependence of effective pair potentials in CG models.
  • The developed global potential offers a significant advancement for efficiently modeling industrial solvents with predictive CG models.