Graduate School of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522 (Japan). ohba@pchem2 s.chiba-u.ac.jp.
Chemphyschem. 2014 Feb 24;15(3):415-9. doi: 10.1002/cphc.201300957. Epub 2014 Jan 21.
An understanding of the structure and behavior of electrolyte solutions in nanoenvironements is crucial not only for a wide variety of applications, but also for the development of physical, chemical, and biological processes. We demonstrate the structure and stability of electrolyte in carbon nanotubes using hybrid reverse Monte Carlo simulations of X-ray diffraction patterns. Hydrogen bonds between water are adequately formed in carbon nanotubes, although some hydrogen bonds are restricted by the interfaces of carbon nanotubes. The hydrogen bonding network of water in electrolyte in the carbon nanotubes is further weakened. On the other hand, formation of the ion hydration shell is significantly enhanced in the electrolyte in the carbon nanotubes in comparison to ion hydration in bulk electrolyte. The significant hydrogen bond and hydration shell formation are a result of gaining stability in the hydrophobic nanoenvironment.
理解纳米环境中电解质溶液的结构和行为不仅对各种应用至关重要，而且对物理、化学和生物过程的发展也至关重要。我们使用 X 射线衍射模式的混合反向蒙特卡罗模拟来展示碳纳米管中电解质的结构和稳定性。尽管一些氢键受到碳纳米管界面的限制，但在碳纳米管中仍然能够形成水分子之间的氢键。电解质在碳纳米管中的水分子氢键网络进一步减弱。另一方面，与在本体电解质中的离子水合作用相比，电解质在碳纳米管中形成离子水合壳的过程显著增强。显著的氢键和水合壳形成是疏水纳米环境中稳定性增加的结果。
