Graduate School of Science, Chiba University, Inage, Chiba, Japan.
Phys Chem Chem Phys. 2013 Apr 21;15(15):5658-63. doi: 10.1039/c3cp44671a.
The hydration structure of NaCl aqueous solution was elucidated in carbon nanotubes (CNTs) on the basis of canonical ensemble Monte Carlo simulations. Hydration shells were preferentially formed even in narrow CNTs to gain stabilization energy, whereas hydrogen bonding between water molecules in such CNTs was sacrificed. Nanoscale-confined aqueous electrolyte solutions therefore prioritize hydration shell formation between ions and water rather than hydrogen-bond formation between water molecules.
基于正则系综蒙特卡罗模拟，阐明了碳纳米管（CNT）中 NaCl 水溶液的水合结构。即使在较窄的 CNT 中，也优先形成水合壳以获得稳定化能，而牺牲了这些 CNT 中水分子之间的氢键。因此，纳米尺度受限的电解质水溶液优先在离子和水分子之间形成水合壳，而不是水分子之间形成氢键。
