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

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
• core-softened model
• critical point

Acknowledgments

The financial support of the Slovenian Research Agency through Grant P1-0201 as well as to projects J7-1816, J1-1708, N1-0186 and N2-0067 is acknowledged as well as National Institutes for Health RM1 award RM1GM135136.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The financial support of the study was provided by the Slovenian Research Agency through Grant P1-0201 as well as to projects J7-1816, J1-1708, N1-0186 and N2-0067 as well as by the National Institutes for Health RM1 award RM1GM135136.