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A new polarizable model for carbon dioxide (CO2) accurately predicts its thermodynamic and transport properties. Both polarizable and nonpolarizable models show similar results for pure CO2, suggesting polarization is less critical for this substance.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Thermodynamics

Background:

  • Developing accurate intermolecular potential models is crucial for simulating molecular systems.
  • Carbon dioxide (CO2) properties are essential for various industrial and environmental applications.
  • Polarization effects can significantly influence the behavior of molecular fluids.

Purpose of the Study:

  • To develop and validate a polarizable intermolecular potential model for CO2.
  • To compare the performance of the polarizable model against a nonpolarizable counterpart.
  • To assess the impact of polarization on the thermodynamic and transport properties of CO2.

Main Methods:

  • Development of a rigid CO2 model with three classical Drude oscillators.
  • Parameter optimization using vapor-liquid equilibria (VLE) data.
  • Simulation using Gibbs ensemble Monte Carlo and molecular dynamics.

Main Results:

  • Both polarizable and nonpolarizable models demonstrated excellent agreement with experimental data for various properties.
  • Key properties evaluated include enthalpy of vaporization, second virial coefficient, density, heat capacities, radial distribution functions, diffusion coefficient, and shear viscosity.
  • Pure CO2 fluid properties were found to be largely unaffected by polarization.

Conclusions:

  • The developed polarizable CO2 model accurately reproduces experimental thermodynamic and transport properties.
  • Polarization is not a dominant factor for pure CO2 fluid properties.
  • The polarizable model is computationally more expensive but valuable for simulating CO2 mixtures with polar components.