Krienke Hartmut, Vlachy Vojko, Ahn-Ercan Gudrun, Bakó Imre
Institute of Physical and Theoretical Chemistry, University of Regensburg, Germany.
J Phys Chem B. 2009 Apr 2;113(13):4360-71. doi: 10.1021/jp8079588.
The explicit water molecular dynamics simulation was used to study tetramethylammonium and tetraethylammonium chloride and bromide solutions in water at 298 K. The outcome of the simulations in the form of various distribution functions was used to construct the solvent-averaged potentials between interacting molecules. In the next step, which involved the Ornstein-Zernike integral equation theory in the hypernetted chain approximation, these potentials were used to calculate the osmotic coefficients. We showed that this approach is able to explain the experimental results for the osmotic pressure of these salts.
采用显式水分子动力学模拟方法研究了四甲基氯化铵和四乙基氯化铵及溴化物在298K水中的溶液。模拟结果以各种分布函数的形式用于构建相互作用分子之间的溶剂平均势。在下一步中，利用超网链近似下的奥恩斯坦-泽尔尼克积分方程理论，这些势被用于计算渗透系数。我们表明，这种方法能够解释这些盐渗透压的实验结果。
