Department of Chemistry and Chemical Engineering, Chair of Physical Chemistry, University of Ljubljana, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
J Chem Phys. 2013 Sep 21;139(11):114504. doi: 10.1063/1.4821226.
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.
我们通过蒙特卡罗计算机模拟和积分方程理论研究了一个具有三维核心软化势的相互作用模型。我们研究了具有核心软化势的流体是否可以再现实验中发现的液态水中的异常现象，例如密度异常、等温压缩系数随温度的最小化等。还确定了流体的临界点。我们提供了额外的论据，证明了旧的概念，即只有角相关的相互作用会导致密度异常，是不正确的。我们表明，具有两个特征距离的势足以使系统表现出类似水的行为和异常，包括著名的密度最大值。我们还发现，这个模型可以很好地描述疏水性效应。
