Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water
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1.State Key Laboratory of Photovoltaic Science and Technology, Shanghai Frontiers Science Research Base of Intelligent Optoelectronics and Perception, Institute of Optoelectronics, Fudan University, Shanghai 200433, China;2.State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China

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    Abstract:

    In sub nanometer carbon nanotubes, water exhibits unique dynamic characteristics, and in the high-frequency region of the infrared spectrum, where the stretching vibrations of the internal oxygen-hydrogen (O-H) bonds are closely related to the hydrogen bonds (H-bonds) network between water molecules. Therefore, it is crucial to analyze the relationship between these two aspects. This paper studies the infrared spectrum and motion characteristics of the stretching vibrations of the O-H bonds in one-dimensional confined water (1DCW) and bulk water (BW) in (6, 6) single-walled carbon nanotubes (SWNT) through molecular dynamics simulations. The results show that the stretching vibrations of the two O-H bonds in 1DCW exhibit different frequencies in the infrared spectrum, while the O-H bonds in BW display two identical main frequency peaks. Further analysis using the spring oscillator model reveals that the difference in the stretching amplitude of the O-H bonds is the main factor causing the change in vibration frequency, where an increase in stretching amplitude leads to a decrease in spring stiffness and, consequently, a lower vibration frequency. A more in-depth study found that the interaction of H-bonds between water molecules is the fundamental cause of the increased stretching amplitude and decreased vibration frequency of the O-H bonds. Finally, by analyzing the motion trajectory of the H atoms, the dynamic differences between 1DCW and BW are clearly revealed. These findings provide a new perspective for understanding the behavior of water molecules at the nanoscale and are of significant importance in advancing the development of infrared spectroscopy detection technology.

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History
  • Received:June 06,2024
  • Revised:July 01,2024
  • Adopted:July 10,2024
  • Online: July 31,2024
  • Published:
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