Huš Matej, Urbic Tomaz
University of Ljubljana, Department of Chemistry and Chemical Technology, Chair of Physical Chemistry, Aškerčeva 5, SI-1000 Ljubljana, Slovenia.
Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Aug;90(2):022115. doi: 10.1103/PhysRevE.90.022115. Epub 2014 Aug 14.
A simple and computationally inexpensive core-softened model, originally proposed by Franzese [G. Franzese, J. Mol. Liq. 136, 267 (2007)], was adopted to show that it exhibits properties of waterlike fluid and hydrophobic effect. The potential used between particles is spherically symmetric with two characteristic lengths. Thermodynamics of nonpolar solvation were modeled as an insertion of a modified Lennard-Jones particle. It was investigated how the anomalous predictions of the model as well as the nonpolar solvation compare with the experimental data for water anomalies and the temperature dependence of noble gases hydration. It was shown that the model qualitatively follows the same trends as water. The model is able to reproduce waterlike anomalous properties (density maximum, heat capacity minimum, isothermal compressibility, etc.) and hydrophobic effect (minimum solubility for nonpolar solutes near ambient conditions, increased solubility of larger noble gases, etc.). It is argued that the model yields similar results as more complex and computationally expensive models.
采用了一种最初由弗兰泽塞提出的简单且计算成本低的核心软化模型[G. 弗兰泽塞，《分子液体杂志》136，267（2007）]，以表明它具有类水流体的性质和疏水效应。粒子间使用的势是具有两个特征长度的球对称势。非极性溶剂化的热力学被建模为一个修正的 Lennard-Jones 粒子的插入过程。研究了该模型的反常预测以及非极性溶剂化与水反常现象的实验数据和稀有气体水合作用的温度依赖性之间的比较情况。结果表明，该模型在定性上与水遵循相同的趋势。该模型能够重现类水的反常性质（密度最大值、比热容最小值、等温压缩率等）和疏水效应（在环境条件附近非极性溶质的溶解度最小、较大稀有气体的溶解度增加等）。有人认为，该模型产生的结果与更复杂且计算成本高的模型相似。
