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Updated: Sep 10, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Vibrational energy transfer of free OH groups at the air/water interface via neural network-based molecular dynamics
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, P. R. China. zrh@iccas.ac.cn.
Abstract:
By integrating neural network-based molecular dynamics simulations with the mixed quantum/classical method, we investigate the vibrational energy transfer pathways of interfacial free OH groups. Systematic analysis reveals distinct time scales associated with different energy transfer mechanisms. The results indicate that the intramolecular channel dominates overall energy relaxation and acts as the primary pathway, with the reorientation mechanism serving as a secondary contributor. In comparison, intermolecular transfer and Fermi resonance govern considerably slower dynamics processes. Consequently, the calculated total time is in good agreement with experimental observations, offering fundamental insights into intrinsic energy flow dynamics at the air/water interface.
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