A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters.

Area of Science:

• Computational chemistry
• Physical chemistry
• Chemical physics

Background:

• Accurate interatomic potentials are crucial for molecular simulations.
• Existing mixing rules for potential energy parameters have limitations.
• Developing reliable mixing rules is essential for predicting gas properties.

Purpose of the Study:

• To propose a novel generating equation for interatomic potential energy mixing rules.
• To demonstrate the equation's ability to reproduce existing rules.
• To introduce a superior framework for mixing rule development and comparison.

Main Methods:

• Development of a generating equation for mixing rules.
• Incorporation of a weighting matrix into the generating equation.
• Systematic framework for devising and comparing mixing rules.

Main Results:

• The proposed generating equation successfully reproduces popular mixing rules.
• The weighting matrix approach demonstrates superiority over current methods.
• Two new, highly accurate mixing rules were developed.
• These new rules accurately predict collision diameter and well-depth for noble gases within experimental uncertainty.

Conclusions:

• The proposed generating equation and weighting matrix offer a robust framework for interatomic potential parameter mixing.
• The developed mixing rules provide enhanced accuracy for noble gas interactions.
• This work advances the field of interatomic potential development and simulation accuracy.