Effects of Surface Charge Distribution and Electrolyte Ions on the Nonlinear Spectra of Model Solid-Water Interfaces.

ABSTRACT: Molecular dynamics simulations of model charged solid/water interfaces were carried out to provide insight about the relationship between the second-order nonlinear susceptibility χ(2) and the structure of the interfacial water layer. The results of the calculations reveal that the density fluctuations of water extend to about 12 Å from the surface regardless of the system, while the orientational ordering of molecules is long-ranged and is sensitive to the presence of electrolytes. The charge localization on the surface was found to affect only the high-frequency part of the Im[χ(2)] spectrum, and the addition of salt has very little effect on the spectrum of the first water layer. For solid/neat water interfaces, the spectroscopically active part of the liquid phase has a thickness large

SUBMITTER: Smirnov KS 

PROVIDER: S-EPMC11356812 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature