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A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation.

Ashley L Mullen1, Tony Pham1, Katherine A Forrest1

  • 1Department of Chemistry, University of South Florida , 4202 East Fowler Avenue, CHE 205, Tampa, Florida 33620-5250, United States.

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New Potentials with High Accuracy Speed and Transferability (PHAST) models for carbon dioxide (CO2) accurately describe its behavior in complex systems. These models are recommended for materials and interfacial simulations.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Physics

Background:

  • Accurate modeling of carbon dioxide (CO2) interactions is crucial for understanding heterogeneous systems and interfacial processes.
  • Existing intermolecular potentials may not adequately capture CO2 behavior in non-bulk environments.

Purpose of the Study:

  • To develop reliable and transferable intermolecular potential energy functions for CO2 from first principles.
  • To incorporate explicit many-body polarization effects for improved simulation accuracy.
  • To validate the developed models for bulk and interfacial CO2 behavior.

Main Methods:

  • Developed Potentials with High Accuracy Speed and Transferability (PHAST) models for CO2.
  • Parametrized potentials using nearly exact electronic structure calculations.
  • Constructed models with and without explicit many-body polarization.
  • Validated models against pressure-density isotherms of bulk CO2 and adsorption in metal-organic frameworks (MOFs).

Main Results:

  • Created transferable intermolecular potentials for CO2, including a polarizable version (CO2-PHAST*).
  • Validated models showed good agreement with experimental data for bulk CO2 and MOF adsorption.
  • The models demonstrated advantages over existing potentials in describing CO2 at interfaces.

Conclusions:

  • The developed nonpolar CO2-PHAST and polarizable CO2-PHAST* potentials are suitable for materials and interfacial simulations.
  • These potentials accurately represent CO2 interactions in environments where molecules adopt unique orientations.
  • The study provides robust tools for simulating CO2 in complex heterogeneous systems.