Areas of anomalous properties as function of shape of potential

Turk, Matevž (author), Urbič, Tomaž (author)

By molecular dynamics and Monte Carlo simulations we have determined regions and hierarchy of anomalies in the purely repulsive core-softened system. The particles are repelling each other through an isotropic core-softened potential with two characteristics lengths. The first is a hard core with one diameter and the second a soft corona with at larger distance. The thermodynamics and structure was assessed and anomalous regions determined. We have shown that in two dimensional systems the size of 100 particles is enough to get correct details by comparing these results to data from simulations 1000 and even 10000 particles. The model has anomaly of density, diffusivity and structure and their hierarchy is water-like no matter what parameters are used. We have shown that in two dimensional systems the size of 100 particles is enough to get correct details by comparing these results to data from simulations of 1000 and even 10000 particles.

• Language: English
• Keywords: anomalies, hierarchy, molecular dynamics, density anomaly, structural anomaly
• Work type: Article
• Typology: 1.12 - Published Scientific Conference Contribution Abstract
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2024
• Number of pages: 9 str.
• Numbering: Vol. 577, art. 113988
• PID: 20.500.12556/RUL-152932
• UDC: 544.272
• ISSN on article: 0378-3812
• DOI: 10.1016/j.fluid.2023.113988
• COBISS.SI-ID: 171430403
• Publication date in RUL: 12.12.2023

Record is a part of a journal

• Title: Fluid phase equilibria
• Shortened title: Fluid phase equilib.
• Publisher: Elsevier
• ISSN: 0378-3812
• COBISS.SI-ID: 6362119

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: anomalne lastnosti, anomalije, molekulska dinamika