Theoretical equations of state for a charged fluid

Area of Science:

• Computational physics
• Chemical thermodynamics
• Statistical mechanics

Background:

• The Wolf potential models interactions in charged systems.
• Accurate equations of state are crucial for understanding fluid behavior.

Purpose of the Study:

• To develop and validate two novel equations of state (EOSs) for the Wolf potential.
• To assess the thermodynamic properties of systems described by the Wolf potential.

Main Methods:

• Molecular thermodynamic study using perturbation theory.
• Monte Carlo (MC) simulations in the canonical ensemble (NVT).
• Parameterization of perturbation terms and comparison with simulation data.

Main Results:

• Two EOSs were derived, one using high-temperature expansion and the other discrete perturbation theory.
• Both EOSs accurately represent pressures, internal energies, and isochoric heat capacities for the Wolf fluid.
• Vapor-liquid coexistence curves were successfully reproduced for 0.3 ≤ α ≤ 1.0 and 0.05 ≤ ρ* ≤ 0.8.

Conclusions:

• The developed EOSs provide a robust framework for studying Wolf fluids.
• The study highlights the equivalence between Wolf and Yukawa fluids for screened ionic interactions.
• This work advances the understanding of molecular interactions in charged systems.