Monte Carlo simulations and integral equation theory were used to study the thermodynamics and structure of particles interacting through the smooth version of Stell-Hemmer interaction. We checked the possibility that a fluid with a core-softened potential reproduces anomalies of liquid water such as the density anomaly, the minimum in the isothermal compressibility as a function of temperature, and others. Critical points of the fluid were also determined. We showed that a potential with two characteristic distances is sufficient for the system to exhibit water-like behavior and anomalies, including the famous density maximum. We also showed that some versions of the integral equation theory completely fail to predict structure of such system, while others only predict it qualitatively.
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28 October 2013
Research Article|
October 31 2013
Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation study
Tomaz Urbic
Tomaz Urbic
Faculty of Chemistry and Chemical Technology,
University of Ljubljana
, Aškerčeva 5, SI-1000 Slovenia
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J. Chem. Phys. 139, 164515 (2013)
Article history
Received:
August 26 2013
Accepted:
October 17 2013
Citation
Tomaz Urbic; Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation study. J. Chem. Phys. 28 October 2013; 139 (16): 164515. https://doi.org/10.1063/1.4827862
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