Megyes Tünde, Bálint Szabolcs, Grósz Tamás, Radnai Tamás, Bakó Imre, Sipos Pál
Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Pusztaszeri út 59-67, H-1025 Budapest, Hungary.
J Chem Phys. 2008 Jan 28;128(4):044501. doi: 10.1063/1.2821956.
To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.
为了确定氢氧化钠水溶液的结构，对X射线衍射和计算机模拟（分子动力学和Car-Parrinello方法）得到的结果进行了比较。讨论了这些方法在描述溶液结构方面的能力和局限性。对于所研究的溶液，发现衍射方法在描述钠离子的水合球以及给出阴离子水合结构的结构信息方面表现出色。经典分子动力学模拟无法正确描述这些溶液的整体结构。然而，Car-Parrinello模拟被证明是详细解释离子水合球和溶液整体结构的合适工具。将Car-Parrinello模拟的结果与衍射实验的结果进行了比较。
