Long Range Corrections for Inhomogeneous Simulations of Mie n-m Potential

Area of Science:

• Computational physics
• Thermodynamics
• Materials science

Background:

• Accurate simulation of dispersion interactions is vital for understanding fluid behavior.
• Existing methods for long-range corrections need generalization for complex potentials like Mie n-m.

Purpose of the Study:

• To generalize the long-range correction scheme for dispersion interactions to the Mie n-m potential.
• To investigate the impact of simulation parameters on Mie fluid properties.
• To validate the generalized scheme against established simulation techniques and theoretical models.

Main Methods:

• Generalization of the long-range correction scheme for dispersion interactions.
• Inhomogeneous Monte Carlo simulations of Mie n-m fluids (8-6, 12-6, 20-6).
• System size and cutoff distance influence analysis.
• Comparison with Gibbs Ensemble simulations and Square Gradient Theory with SAFT Mie equation of state.

Main Results:

• The long-range correction scheme is successfully generalized to Mie n-m potentials.
• Simulation parameters (cutoff distance, box size) effects on fluid properties were quantified.
• Accurate simulation of vapor-liquid coexistence properties was achieved for Mie fluids.

Conclusions:

• The generalized long-range correction scheme provides accurate equilibrium properties for Mie fluids.
• This method enhances the reliability of simulations for inhomogeneous systems.
• The findings are crucial for precise thermodynamic modeling and fluid behavior prediction.