Two-dimensional core-softened model with water like properties

solvation of non-polar solute

Nina Podjed (Author), Tomaž Urbič (Author)

Abstract

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.

Keywords

Monte Carlo simulacije;raztopine;2D modeli;

Data

Language:	English
Year of publishing:	2021
Typology:	1.01 - Original Scientific Article
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
UDC:	544.272
COBISS:	65689603
ISSN:	0892-7022
Views:	13
Downloads:	8
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	Slovenian
Secondary keywords:	Monte Carlo simulacije;raztopine;2D-modeli;
Type (COBISS):	Article
Pages:	str. 973-981
Volume:	ǂVol. ǂ47
Issue:	ǂiss. ǂ12
Chronology:	2021
DOI:	10.1080/08927022.2021.1932876
ID:	16587636