The Lennard-Jones potential: when (not) to use it

Area of Science:

• Computational Physics
• Materials Science
• Chemical Engineering

Background:

• The Lennard-Jones (LJ) 12-6 potential is widely used in molecular simulations.
• Its suitability for systems beyond noble gases is questionable.
• Standard simulations require LJ potential modifications for finite range, introducing complexities.

Purpose of the Study:

• To address the limitations of the Lennard-Jones potential in molecular simulations.
• To develop and evaluate a new class of finite-ranged potentials.
• To offer computationally cheaper and more realistic alternatives for specific applications.

Main Methods:

• Construction of a novel class of finite-ranged potentials.
• Quadratic vanishing at the cut-off distance for improved behavior.
• Numerical analysis of thermodynamic and transport properties.

Main Results:

• The proposed potentials are LJ-like but finite-ranged by design.
• Demonstrated quadratic vanishing at cut-off distances (r_c = 2σ and r_c = 1.2σ).
• Reported thermodynamic and transport properties for evaluated potentials.

Conclusions:

• The new potentials offer a viable, computationally efficient alternative to the standard LJ potential.
• These potentials are suitable for conditions where LJ is used as a short-ranged attractive potential.
• The quadratic vanishing feature enhances their applicability in simulations.