The generalized continuous multiple step (GCMS) potential: model systems and benchmarks.

Area of Science:

• Computational physics and chemistry
• Materials science and condensed matter

Background:

• Accurate interatomic potentials are crucial for molecular simulations.
• Existing potentials often lack flexibility or continuity, hindering force calculations.
• Continuous and differentiable potentials are required for molecular dynamics simulations.

Purpose of the Study:

• Introduce the generalized continuous multiple step (GCMS) potential.
• Provide a flexible and continuous interaction model for simulations.
• Benchmark the GCMS potential against established interaction models.

Main Methods:

• Developed the generalized continuous multiple step (GCMS) potential.
• Implemented the GCMS potential for computer simulations.
• Performed molecular dynamics simulations using the GCMS potential.
• Compared GCMS results with triangular, Yukawa, Franzese, and Lennard-Jones potentials.

Main Results:

• The GCMS potential offers adjustable energy and length scales for repulsive and attractive forces.
• It provides a continuous and differentiable representation of potentials like square-well and square-shoulder.
• Simulations using GCMS showed excellent agreement with published data for volumetric phase diagrams, liquid structure, and diffusivity.
• The GCMS potential successfully mimicked other interactions through parameter selection.

Conclusions:

• The GCMS potential is a versatile and accurate tool for computer simulations.
• It provides a robust alternative to existing potentials, particularly for molecular dynamics.
• The GCMS potential's flexibility allows for broad applicability in modeling various systems.