Two-dimensional core-softened model with water like properties : solvation of non-polar solute

Podjed, Nina (author), Urbič, Tomaž (author)

Monte Carlo simulations and integral equation theory were used to study the thermodynamics and structure of mixture of particles interacting through the smooth version of Stell–Hemmer interaction and non-polar particles interacting through Lennard–Jones interaction in two dimensions. The theoretical results are tested against the Monte Carlo computer simulations. Very good agreement between the integral equation theory results and exact computer simulations is obtained. We showed that some versions of the integral equation theory completely fail to predict structure of such system at some state points so caution has to be taken when applying them but in comparison with results for pure component results are better. We also checked how position of critical point changes with content of non-polar particles.

• Language: English
• Keywords: Monte Carlo simulations, core-softened model, critical point
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2021
• Number of pages: Str. 973-981
• Numbering: Vol. 47, iss. 12
• PID: 20.500.12556/RUL-141217
• UDC: 544.272
• ISSN on article: 0892-7022
• DOI: 10.1080/08927022.2021.1932876
• COBISS.SI-ID: 65689603
• Publication date in RUL: 26.09.2022

Record is a part of a journal

• Title: Molecular simulation
• Shortened title: Mol. simul.
• Publisher: Taylor & Francis
• ISSN: 0892-7022
• COBISS.SI-ID: 545306

Licences

• License: CC BY-NC-ND 4.0, Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
• Link: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Description: The most restrictive Creative Commons license. This only allows people to download and share the work for no commercial gain and for no other purposes.

Secondary language

• Language: Slovenian
• Keywords: Monte Carlo simulacije, raztopine, 2D-modeli