Core-softened fluids as a model for water and the hydrophobic effect.
An interaction model with core-softened potential in three dimensions was studied by Monte Carlo computer simulations and integral equation theory. We investigated the possibility that a fluid with a core-softened potential can reproduce anomalies found experimentally in 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 provided additional arguments that the old notion, postulating that only angular-dependent interactions result in density anomaly, is incorrect. We showed that potential with two characteristic distances is sufficient for the system to exhibit water-like behavior and anomalies, including the famous density maximum. We also found that this model can properly describe the hydrophobic effect.
Department of Chemistry and Chemical Engineering, Chair of Physical Chemistry, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
Matej
M
Huš
Tomaz
T
Urbic
D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D009010:Monte Carlo Method; D013696:Temperature; D014867:Water / Q000737:chemistry*
D014867:Water