Related Experiment Video
Updated: Jun 2, 2026

Determining the Ice-binding Planes of Antifreeze Proteins by Fluorescence-based Ice Plane Affinity
Published on: January 15, 2014
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning Study
Margaret L Berrens1,2, Marcos F Calegari Andrade2,3, John T Fourkas4,5,6
1Department of Chemistry, University of California Davis, One Shields Ave., Davis, California 95616, United States.
Abstract:
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency generation (SFG) spectroscopy is the most prominent tool for probing the molecular-level structure of the air-ice interface as it is a surface-specific technique, but the molecular interpretation of SFG spectra is challenging. This study utilizes a machine-learning potential, along with dipole and polarizability models trained on ab initio data, to calculate the SFG spectrum of the air-ice interface. At temperatures below ice surface premelting, our simulations support the presence of a proton-ordered arrangement at the Ice I surface, similar to that seen in Ice XI. Additionally, our simulations provide insight into the assignment of SFG peaks to specific molecular configurations where possible and assess the contribution of subsurface layers to the overall SFG spectrum. These insights enhance our understanding and interpretation of vibrational studies of environmental chemistry at the ice surface.
More Related Videos
09:43Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
08:49Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
Published on: December 1, 2023
Related Concept Videos
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
UV–Vis Spectroscopy: Molecular Electronic Transitions
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Frequency Region: Fingerprint Region
The...
Mass Spectrum: Interpretation