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The PHAST-MBD force field accurately models rare gas behavior, including liquids and supercritical fluids. This new model accounts for many-body dispersion interactions, outperforming traditional pair potentials at high pressures.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Materials science

Background:

  • Existing force fields struggle with repulsion-dispersion interactions at high pressures.
  • Accurate modeling of van der Waals attractions is crucial for condensed phases.
  • Many-body dispersion effects are challenging for current molecular modeling potentials.

Purpose of the Study:

  • To evaluate the PHAST-MBD force field for modeling rare gas systems.
  • To investigate the impact of many-body dispersion interactions in liquid and supercritical regimes.
  • To assess the performance of PHAST-MBD against experimental data over a wide pressure range.

Main Methods:

  • Utilized the PHAST-MBD empirical force field, incorporating many-body dispersion corrections.
  • Studied liquid and supercritical Neon, Argon, Krypton, and Xenon.
  • Compared calculated densities with experimental data across various pressures.

Main Results:

  • PHAST-MBD accurately reproduced experimental densities for rare gases.
  • Traditional pair potentials showed systematic failures at high pressures and densities.
  • The force field demonstrated effectiveness in regimes dominated by repulsion-dispersion interactions.

Conclusions:

  • PHAST-MBD offers a physically motivated approach for empirical potentials, accurately capturing gas phase interactions.
  • The inclusion of explicit many-body dispersion is critical for high-pressure condensed phase modeling.
  • Future work will explore hybrid approaches combining PHAST pair interactions with coupled dipole method for many-body effects.