The generalized continuous multiple step (GCMS) potential: model systems and benchmarks.
| Autor: | Munguía-Valadez J; Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Avenida San Rafael Atlixco No. 186, Colonia Vicentina, Delegación Iztapalapa, Mexico City 09340 Mexico., Chávez-Rojo MA; Facultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Circuito Universitario s/n, Campus II, Chihuahua, Chihuahua 31125, Mexico., Sambriski EJ; Department of Chemistry, Delaware Valley University, 700 East Butler Avenue, Doylestown, PA 18901 United States of America., Moreno-Razo JA; Departamento de Física, Universidad Autónoma Metropolitana-Iztapalapa, Avenida San Rafael Atlixco No. 186, Colonia Vicentina, Delegación Iztapalapa, Mexico City 09340 Mexico. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2022 Mar 01; Vol. 34 (18). Date of Electronic Publication: 2022 Mar 01. |
| DOI: | 10.1088/1361-648X/ac4fe8 |
| Abstrakt: | 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. (© 2022 IOP Publishing Ltd.) |
| Databáze: | MEDLINE |
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