Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation

Chemical Reviews
Fujie TangYuki Nagata

Abstract

From a glass of water to glaciers in Antarctica, water-air and ice-air interfaces are abundant on Earth. Molecular-level structure and dynamics at these interfaces are key for understanding many chemical/physical/atmospheric processes including the slipperiness of ice surfaces, the surface tension of water, and evaporation/sublimation of water. Sum-frequency generation (SFG) spectroscopy is a powerful tool to probe the molecular-level structure of these interfaces because SFG can specifically probe the topmost interfacial water molecules separately from the bulk and is sensitive to molecular conformation. Nevertheless, experimental SFG has several limitations. For example, SFG cannot provide information on the depth of the interface and how the orientation of the molecules varies with distance from the surface. By combining the SFG spectroscopy with simulation techniques, one can directly compare the experimental data with the simulated SFG spectra, allowing us to unveil the molecular-level structure of water-air and ice-air interfaces. Here, we present an overview of the different simulation protocols available for SFG spectra calculations. We systematically compare the SFG spectra computed with different approaches, revealing...Continue Reading

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Citations

Jun 25, 2020·Physical Chemistry Chemical Physics : PCCP·Toshiki Sugimoto, Yoshiyasu Matsumoto
Nov 15, 2020·The Journal of Chemical Physics·Y R Shen
Jan 20, 2021·Chemistry : a European Journal·Ralph SchwidetzkyKonrad Meister
Mar 18, 2021·Physical Chemistry Chemical Physics : PCCP·Konstantin S Smirnov
Apr 15, 2021·The Journal of Physical Chemistry Letters·Simone PezzottiMarie-Pierre Gaigeot
Apr 23, 2021·Analytical Chemistry·Jia-Sheng LinJian-Feng Li
May 31, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Marie-Pierre Gaigeot
Jun 24, 2021·The Journal of Physical Chemistry. B·Takakazu SekiYuki Nagata
Jun 11, 2020·The Journal of Physical Chemistry. a·Marilia T C Martins-Costa, Manuel F Ruiz-López
Sep 16, 2020·The Journal of Physical Chemistry Letters·Takakazu SekiMischa Bonn
Jul 25, 2020·The Journal of Physical Chemistry Letters·Hiromasa NiinomiYuki Kimura
Jul 2, 2021·Physical Chemistry Chemical Physics : PCCP·Shoichi Yamaguchi, Takuhiro Otosu

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Methods Mentioned

BETA
X-ray
Bragg diffraction

Software Mentioned

MB
POLI2VS
AIMD
XFEL
pol

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