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

Podjed, Nina (avtor), Urbič, Tomaž (avtor)

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.

• Jezik: Angleški jezik
• Ključne besede: Monte Carlo simulations, core-softened model, critical point
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2021
• Št. strani: Str. 973-981
• Številčenje: Vol. 47, iss. 12
• PID: 20.500.12556/RUL-141217
• UDK: 544.272
• ISSN pri članku: 0892-7022
• DOI: 10.1080/08927022.2021.1932876
• COBISS.SI-ID: 65689603
• Datum objave v RUL: 26.09.2022

Gradivo je del revije

• Naslov: Molecular simulation
• Skrajšan naslov: Mol. simul.
• Založnik: Taylor & Francis
• ISSN: 0892-7022
• COBISS.SI-ID: 545306

Licence

• Licenca: CC BY-NC-ND 4.0, Creative Commons Priznanje avtorstva-Nekomercialno-Brez predelav 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc-nd/4.0/deed.sl
• Opis: Najbolj omejujoča licenca Creative Commons. Uporabniki lahko prenesejo in delijo delo v nekomercialne namene in ga ne smejo uporabiti za nobene druge namene.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: Monte Carlo simulacije, raztopine, 2D-modeli