Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described...

Area of Science:

• Materials Science
• Computational Chemistry
• Thermodynamics

Background:

• Accurate prediction of metal boiling points is crucial for materials science and engineering.
• Conventional simulation methods face challenges in accurately determining boiling points for high-boiling point substances.

Purpose of the Study:

• To calculate normal boiling points for metals using quantum-corrected Sutton Chen (qSC) potentials.
• To evaluate the efficacy of a constant-NPH adiabatic variant of the Gibbs ensemble technique for boiling point determination.
• To assess the accuracy of qSC potentials in predicting both boiling temperatures and enthalpies of vaporization.

Main Methods:

• Simulations employed a constant-NPH adiabatic variant of the Gibbs ensemble technique.
• The quantum-corrected Sutton Chen (qSC) potentials were utilized for metal interactions.
• Results were validated against conventional NVT-Gibbs ensemble Monte Carlo simulations.

Main Results:

• The Gibbs ensemble technique proved precise for calculating boiling temperatures, showing minimal sensitivity to system size.
• qSC potentials provided reasonably accurate boiling temperature predictions for the studied metals.
• A substantial underestimation of enthalpies of vaporization was observed across all cases.

Conclusions:

• The employed Gibbs ensemble simulation technique is a robust tool for determining boiling points of high-boiling fluids.
• The qSC potentials exhibit limitations in accurately describing the vapor phase, leading to underestimation of vaporization enthalpies.
• Further refinement of potentials is needed to improve the description of vapor-phase behavior and binding energies.