一维受限水和体相水中O-H键动力学的红外光谱分析
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上海理工大学

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Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water
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University of Shanghai for Science and Technology

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    摘要:

    在亚纳米碳纳米管中,水表现出独特的动力学特性,在红外光谱的高频区域,水分子内部氧-氢(O-H)键的伸缩振动与其氢键网络密切相关。因此,深入分析这两者间的关系至关重要。本文通过分子动力学模拟,研究了(6, 6) 单壁碳纳米管(SWNT)中一维受限水(One-Dimensional Confined Water,1DCW)与体相水(Bulk water,BW)的O-H键伸缩振动的红外光谱及其运动特性,结果表明,1DCW中两个O-H键的伸缩振动在红外光谱中展现出不同的吸收峰频率。而BW的O-H键都呈现两个相同的主频率峰。进一步使用弹簧谐振子模型分析揭示,O-H键伸缩幅度的差异是导致其振动频率变化的主要因素,伸缩幅度增加导致弹簧刚性降低,进而振动频率降低。更深入的研究发现,水分子间的氢键相互作用是O-H键伸缩幅度增加和振动频率降低的根本原因。最后,通过分析H原子的运动轨迹,清楚地揭示了1DCW和BW之间的动态差异。这些发现为理解纳米尺度下水分子行为提供了新视角,并对推动红外光谱探测技术的发展具有重要意义。

    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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  • 收稿日期:2024-06-06
  • 最后修改日期:2024-07-01
  • 录用日期:2024-07-10
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