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Accurate elemental boiling points from first principles.

Jan-Michael Mewes1, Odile R Smits2

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This study introduces a first-principles molecular dynamics method to accurately calculate normal boiling points (NBPs) for atomic liquids. The approach combines thermodynamic integration and perturbation theory, achieving a mean absolute deviation of less than 2% from experimental values.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Physical Chemistry

Background:

  • The normal boiling point (NBP) is a critical liquid property, defined by the intersection of liquid and gas Gibbs energies at ambient pressure.
  • Accurate prediction of NBPs is essential for understanding and engineering materials.

Purpose of the Study:

  • To demonstrate a novel first-principles molecular dynamics approach for calculating NBPs of atomic liquids.
  • To establish a robust and efficient computational method for predicting NBPs and liquid entropies.

Main Methods:

  • Combining density-functional theory (DFT) with thermodynamic integration (TDI) and perturbation theory (TPT) to compute absolute Gibbs energies.
  • Employing linear extrapolation to determine NBPs and utilizing λ-scaling to mitigate density functional inaccuracies.
  • Optimizing computational parameters to reduce simulation time to approximately one day per element.

Main Results:

  • Achieved a mean absolute deviation (MAD) of less than 2% for NBPs across a range of elements (B, Al, Na, K, Ca, Sr, Ba, Mn, Cu, Xe, Hg).
  • Demonstrated high accuracy for liquid entropies with a MAD of 2.3 J/(mol·K) (2% relative).
  • Resolved ambiguities in literature NBP values for Boron (B) and Barium (Ba).

Conclusions:

  • The developed method provides accurate and robust predictions of NBPs and liquid entropies for atomic liquids.
  • The computational efficiency allows for extensive material screening and property determination.
  • This approach offers a reliable tool for resolving discrepancies in existing experimental data.