Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden.
J Chem Phys. 2009 Nov 28;131(20):204507. doi: 10.1063/1.3265948.
We have carried out Monte Carlo simulation on the primitive one dimensional model for water described earlier [A. Ben-Naim, J. Chem. Phys. 128, 024506 (2008)]. We show that by taking into account second nearest neighbor interactions, one can obtain the characteristic anomalous solvation thermodynamic quantities of inert solutes in water. This model clearly demonstrates the molecular origin of the large negative entropy of solvation of an inert solute in water.
我们已经对之前描述的水的原始一维模型进行了蒙特卡罗模拟[A. Ben-Naim, J. Chem. Phys. 128, 024506 (2008)]。我们表明，通过考虑第二近邻相互作用，可以得到惰性溶质在水中的特征异常溶剂化热力学量。该模型清楚地表明了惰性溶质在水中溶剂化的大负熵的分子起源。
