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Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations.

Adam Hogan1, Brian Space1

  • 1Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, Florida 33620-5250, United States.

Journal of Chemical Theory and Computation
|November 30, 2020
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Summary

New intermolecular potential energy functions (PHAHST) offer high accuracy and speed for simulating molecules like H2, N2, noble gases, and HKUST-1 in various environments.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Developing accurate intermolecular potential energy functions is crucial for molecular simulations.
  • Existing potentials often lack transferability to heterogeneous systems.
  • First-principles calculations provide a foundation for robust potential development.

Purpose of the Study:

  • To develop PHAHST (potentials with high accuracy, high speed, and transferability) intermolecular potentials.
  • To ensure transferability to diverse environments, including porous materials and interfaces.
  • To provide a systematic method for creating potentials for new molecules and materials.

Main Methods:

  • First-principles calculations guided functional form and parameter choices.
  • Explicit polarization was included in all environments.
  • Fitting to high-quality electronic structure calculations and experimental data.
  • Validation in neat systems and heterogeneous applications (e.g., HKUST-1).

Main Results:

  • PHAHST potentials developed for H2, N2, noble gases, and HKUST-1.
  • Validated against second virial coefficients, pressure-density isotherms, and experimental adsorption data for HKUST-1.
  • Demonstrated accuracy in predicting adsorption, heats of adsorption, and binding sites.
  • Systematic prescription for developing new potentials provided.

Conclusions:

  • PHAHST potentials offer a reliable and transferable solution for complex simulations.
  • The developed potentials are suitable for heterogeneous systems where existing models may fail.
  • This work facilitates more accurate and efficient molecular simulations in materials science and chemistry.