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

J Munguia-Valadez and MA Chavez-Rojo and EJ Sambriski and JA Moreno- Razo, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 184002 (2022).

DOI: 10.1088/1361-648X/ac4fe8

The generalized continuous multiple step (GCMS) potential is presented in this work. Its flexible form allows for repulsive and/or attractive contributions to be encoded through adjustable energy and length scales. The GCMS interaction provides a continuous representation of square- well, square-shoulder potentials and their variants for implementation in computer simulations. A continuous and differentiable energy representation is required to derive forces in conventional simulation algorithms. Molecular dynamics simulations are of particular interest when considering the dynamic properties of a system. The GCMS potential can mimic other interactions with a judicious choice of parameters due to the versatile sigmoid form. In this study, our benchmarks for the GCMS representation include triangular, Yukawa, Franzese, and Lennard- Jones potentials. Comparisons made with published data on volumetric phase diagrams, liquid structure, and diffusivity from model systems are in excellent agreement.

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