一维受限水和体相水中O-H键动力学的红外光谱分析

张磊; 王天棋; 范彦平; ZHANG Lei; WANG Tian-Qi; FAN Yan-Ping

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Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water PDF

- ORCID：
ZHANG Lei
✉
- ORCID：
WANG Tian-Qi
- ORCID：
FAN Yan-Ping
✉

School of Optical-Electrical and Computer Engineering， University of Shanghai for Science and Technology， Shanghai 200093， China

CLC： O433.4

Updated：2025-02-27

DOI：10.11972/j.issn.1001-9014.2025.01.011

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. In this paper， 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） are studied by 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.

Keywords

one-dimensional confined water; infrared spectroscopy; hydrogen bonds

Introduction

Water is an indispensable substance in life， carrying out essential functions necessary for sustaining life activities ^［

1-5］. It actively participates in many biological activities， such as metabolism， maintaining internal environmental stability， and protein structure maintenance ^{［Reference 6-10}6-10］. Therefore， a deep understanding of the physical properties of water molecules is crucial.

In nature， most water exists in the form of free state bulk water （BW）. However， in biochemical reactions and macromolecular biological functions， water often exists in the form of confined water within inorganic pores and certain protein structures， playing a key role. For example， the water channel protein Aquaporin-1 in biological organisms has been proven to efficiently transport water molecules across membranes while preventing ions from passing through ^［

11］. In water protein channels， water molecules are arranged in a one-dimensional manner to form one-dimensional confined water （1DCW） ^{［Reference 12

Baidu Scholar}12］. Studies by Hummer et al. observed similar 1DCW structures and characteristics in （6， 6） single-walled carbon nanotubes （SWNT） ^{［Reference 13

Baidu Scholar}13］. Due to being confined to specific one-dimensional nanochannels， water molecules are connected through H-bonds in a front-to-back manner， achieving overall coordinated and orderly movement. This structure endows 1DCW with unique dynamic properties ^{［Reference 14-16}14-16］. These studies further suggest that SWNT materials are simple to manufacture， structurally stable， and uniform， also possessing transport properties similar to biological channels. Therefore， simple nanochannels mimic complex biological channels， making artificial SWNT an ideal choice for studying biomimetic nano-confinement ^{［Reference 17-19}17-19］.

In recent years， with the capabilities of high-performance computing and large-scale data processing， scientists have conducted more precise and complex simulations and calculations of the water structure inside SWNT， discovering novel behaviors not observed on a macroscopic scale. These findings have propelled SWNT into new application prospects， such as precise water molecule control ^［

20］， seawater desalination ^{［Reference 21

Baidu Scholar}21］， etc. Although understanding of 1DCW has increased ^{［Reference 13

Baidu Scholar}13，15-17］， current experimental technology limitations mean that a complete understanding of its dynamic properties is still to be deepened. Infrared spectroscopy （IR） technology plays an important role in analyzing the structure and properties of materials ^{［Reference 22-27}22-27］. In terms of analyzing the microstructure of water， IR technology provides important information on the internal structure and configuration of water molecules. By analyzing the vibrational and rotational modes of water molecules， the formation， breaking， and dynamic characteristics of H-bonds in water molecules can be inferred. Furthermore， IR technology can also be used to study the dynamic properties of water molecules， such as the rates of vibration and rotation， and interaction strength. Recent studies indicate that confined water exhibits significantly different absorption characteristics compared to bulk water in the infrared and far-infrared ranges ^{［Reference 28-32}28-32］. Studies also show that the infrared spectrum of water molecules presents three significant absorption peaks in these infrared and far-infrared ranges. The different frequency ranges of these peaks reflect the different motion modes of water molecules. The high-frequency absorption peaks primarily originate from the stretching vibrations of the oxygen-hydrogen （O-H） bonds within water molecules ^{［Reference 33

Baidu Scholar}33］. Since the stretching vibrations of O-H bonds are extremely sensitive to changes in the local environment， they are often used as effective probes for detecting and analyzing the state of water molecules ^{［Reference 34

Baidu Scholar}34］. Additionally， the H-bond network structure between water molecules also significantly impacts the motion characteristics of water ^{［Reference 35

Baidu Scholar}35］. Therefore， using molecular dynamics （MD） simulation methods to further study the H-bond network and motion characteristics of 1DCW and BW， especially focusing on the high-frequency stretching vibrations of O-H bonds， is crucial for a deep understanding of the dynamic properties of water molecules in different environments.

This paper utilizes the SPC/E water model based on the MD simulation method to study the infrared spectroscopy and motion characteristics of 1DCW in （6， 6） SWNT. The results indicate significant differences in the O-H bond stretching vibration infrared spectra between 1DCW and BW. Subsequent analysis of the O-H bond length stretching changes， H-bonds， and motion trajectory diagrams reveals the fundamental reasons for the spectral differences.

1 Methods

1.1　Simulation methods

First， we establish a cubic simulation box with dimensions of 3.00 nm × 5.11 nm × 7.00 nm， as shown in Fig 1. The system contains a capless （6， 6） SWNT of 2.33 nm in length and 0.81 nm in diameter， horizontally positioned between two parallel open graphite sheets. Both the SWNT and graphite sheets are maintained in a rigid state， with the ends of the graphite forming a water-filled reservoir. We employed the flexible SPC/E water molecule model ^［

36］ and filled the system with 2 524 water molecules under standard temperature and pressure conditions. The interactions between water molecules are represented by a potential energy function：

U (r_{i}, r_{j}) = k \frac{q_{i} q_{j}}{r_{i j}} + 4 ε_{i j} [{(\frac{σ_{i j}}{r_{i j}})}^{12} - {(\frac{σ_{i j}}{r_{i j}})}^{6}]

(1)

Fig. 1 Schematic of the simulation system for one-dimensional confined water （1DCW） through a single-walled carbon nanotube （SWNT） water channel

图1 一维受限水（1DCW）通过单壁碳纳米管（SWNT）水通道的模拟系统示意图

The first term represents long-range electrostatic interactions， while the second term involves short-range Lennard-Jones （L-J） interactions. Here， $k = 1 / (4 π ε_{0})$ represents the dielectric constant in vacuum； $r_{i j}$ is the distance between atoms $i$ and $j$ ； $q_{i}$ is the charge on atom $i$ ； and the parameters $ε_{i j}$ and $σ_{i j}$ represent the values for L-J interactions. The force field parameters for our flexible SPC/E water model are detailed in Table 1. We conducted simulations using GROMACS 5.1.4 simulation software and treated interatomic interactions with the OPLS/AA force field， calculating the L-J parameters between different atoms using the geometric averaging method. The leapfrog integration algorithm was used to solve the equations of motion for the particles， and periodic boundary conditions were employed to eliminate boundary effects. The simulation system operated under constant temperature and pressure conditions， with the system temperature maintained at 300 K using a Nose-Hoover thermostat and a temperature relaxation time set at 0.2 ps. The particle mesh Ewald method was used to handle electrostatic interactions， and the cutoff radius for electrostatic and van der Waals interactions was set at 1 nm. An initial pre-equilibration of 10 ns was conducted， followed by a 5 ns simulation. Data was collected at intervals of 1 fs， with the last 1 ns of trajectory data used for analyzing vibrational spectra and dynamic characteristics.

Table 1 Force field parameters of the flexible SPC/E water model. The

ε_{i j}

and

σ_{i j}

represent the L-J interaction parameters;

q_{O}

and

q_{H}

denote the charges of the oxygen and hydrogen atoms, respectively;

θ_{H - O - H}

represents the bond angle of H-O-H;

r_{O - H}

denotes the length of the O-H bond

表1 柔性SPC/E水模型的力场参数. εij 和σij分别表示L-J作用参数；qO和qH分别表示氧原子和氢原子的电荷量；θH-O-H表示H-O-H的键角；rO-H表示O-H键的长度

Parameter	Value
$σ_{O - O} / n m$	0.316 6
$ε_{O - O} / (k J \cdot m o l^{- 1}$ ）	0.650
$q_{O} / e$	-0.848
$q_{H}$ /e	0.424
$θ_{H - O - H} / (°)$	109.470
$r_{O - H} / n m$	0.100 0

1.2　Analytical method

1.2.1　Calculation of infrared spectra

In studying the infrared spectra of the O-H bond stretching vibrations in water molecules within SWNT， the required infrared spectra are calculated by performing a Fourier transform on the time autocorrelation function of the O-H bond lengths in water molecules. The mathematical expression for this calculation is as follows：

I (f) = \int \frac{<r_{O - H} (t) \cdot r_{O - H} (0)>}{<r_{O - H} (0) \cdot r_{O - H} (0)>} c o s (f t) d t

（2）

In the above expression， $I$ represents the vibrational intensity， $f$ is the frequency， $t$ is the time variable， and $r_{O - H}$ is the length of the O-H bond in the water molecules.

1.2.2　Weak interaction analysis methods

Weak interaction analysis can reveal the non-covalent interactions among water molecules， such as electrostatic forces， H-bonds， and van der Waals forces. In this study， based on the initial configurations output from the MD simulations of infrared spectroscopy analysis， one water molecule is fixed while allowing other water molecules to move freely. A 1 ns MD simulation is conducted under the same conditions， yielding 1000 trajectory data frames. Utilizing these coordinate data， the average reduced density gradient （aRDG） among the water molecules is analyzed using the quantum chemical wave function analysis program Multiwfn ^［

37］. The aRDG is calculated based on the average density gradient （

\bar{\nabla ρ (r)}

） and the average density （

\bar{ρ (r)}

） from the trajectory data， with the specific formula shown as follows：

a R D G (r) = \frac{1}{2 {(3 π^{2})}^{1 / 3}} \frac{|\bar{\nabla ρ (r)}|}{{\bar{ρ (r)}}^{4 / 3}}

（3）

2 Results and discussion

Firstly， we calculated the time autocorrelation functions of the O-H bond lengths in 1DCW and BW using MD simulations， and then processed these autocorrelation functions with Fourier transform to obtain the infrared spectra of the stretching vibrations. As shown in Fig. 2， the gray and red curves represent the variations in the spectral intensity of the stretching vibrations of water molecule's H₁ and H₂ atoms with the O atom across different vibration frequencies， with absorption peaks primarily distributed in the 90-100 THz range. Compared to the experimentally measured overall vibration infrared spectra of the O-H bonds in BW within the 90-110 THz range， our theoretical calculations are consistent with the actual values ^［

38］. Figure 2（a） displays the stretching vibration spectra of the O-H₁ and O-H₂ bonds in 1DCW， where significant differences in the vibration frequency peaks of the two are evident. The main absorption peak of the O-H₁ bond is located at 95.0 THz， while that of the O-H₂ bond is around 98.2 THz， indicating that these two O-H bonds in 1DCW exhibit different stretching vibration modes. In contrast， in BW water （as shown in Fig 2（b））， both O-H₁ and O-H₂ bonds exhibit two major absorption peaks， with peak frequencies and intensities that largely coincide， indicating they are in the same stretching vibration mode. By comparing the infrared spectra of water in these two different environments， we find that in 1DCW， both O-H bonds have their specific vibration frequencies， whereas in BW， the vibration frequencies of the two O-H bonds vary between two peaks.

Fig. 2 Infrared spectra of O-H bond stretching vibrations in 1DCW and BW：（a），（b） represent the spectra of O-H bond stretching vibrations in 1DCW and BW； in both spectra， the infrared absorption peaks of the stretching vibrations appear in the frequency （ $f$ ） range of 90-110 THz； the gray curve represents the stretching vibration spectrum between the H₁ atom and the O atom in water molecules （O-H₁）， while the red curve represents the stretching vibration spectrum between the H₂ atom and the O atom （O-H₂）

图2 1DCW和BW中O-H键伸缩振动的红外光谱：（a），（b）为1DCW和BW中O-H键拉伸振动谱；在两个光谱中，拉伸振动的红外吸收峰出现在频率（f）为90~110 THz的范围内；灰色曲线为水分子中H1原子与O原子之间的拉伸振动谱（O-H1），红色曲线为H2原子与O原子之间的拉伸振动谱（O-H2）

Typically， the vibrational frequency of water molecules is closely related to the internal constraints， which we liken to a spring in simple harmonic motion for the O-H bond stretching， where the force applied determines the stiffness coefficient k ^［

39］. In simple terms， the strength of donor-acceptor interactions in the O-H bond is the main determinant of k， the interatomic distance （

R_{O - H}

）. Based on the expression for spring harmonic vibration frequency，

f = \sqrt[]{k / m}

， when the interaction energy of the O-H bond is high， the spring is more rigid， meaning the stiffness coefficient k is larger， and consequently， the vibration frequency also increases. Therefore， we have conducted a detailed analysis of the O-H bond lengths and their distribution. Figure 3（a） and 3（b） show the noticeable fluctuations in the O-H₁ and O-H₂ bond lengths observed in real-time in 1DCW and BW. In 1DCW， the fluctuations in O-H₁ and O-H₂ bond lengths are distinctly different， with H₁ showing greater stretching lengths. In contrast， the fluctuations of the two O-H bonds in BW are more consistent， displaying a mix of longer and shorter bonds. As shown in Fig. 3（c） and 3（d）， our statistical analysis further reveals that in 1DCW， the O-H₂ bond is shorter than the O-H₁ bond， with peak distribution lengths of 0.1005 nm and 0.1035 nm， respectively. Using the flexible SPC/E water model， the O-H bond length is 0.1000 nm （see Table 1）， indicating that the O-H₂ bond in 1DCW is not affected by external forces， maintaining its vibrational characteristics， while the O-H₁ bond length has increased by 0.003 nm. Consequently， its interaction strength is reduced， the spring's rigidity is weakened， leading to a relative decrease in peak frequency. On the other hand， the distribution of the two O-H bond lengths in BW is almost identical， with peaks at about 0.1024 nm， but their distribution range is broader than in 1DCW. This indicates that the stretching amplitude of BW’s O-H bonds fluctuates between longer and shorter bonds. This result further confirms that the differences in the infrared spectra of O-H bond stretching vibrations between 1DCW and BW are due to their different stretching amplitudes.

Fig. 3 Changes and distributions of O-H bond lengths over time in 1DCW and BW：（a），（b） represent the stretching changes of O-H₁ and O-H₂ bond lengths over time in 1DCW and BW， respectively. Insets： the left and right sides respectively represent the stretched states of the two O-H bonds in 1DCW and BW；（c），（d） respectively represent the statistical distribution graphs of O-H₁ and O-H₂ bond lengths in 1DCW and BW， respectively. Herein， where the gray curve represents the distribution of the O-H₁ bond lengths in water molecules， and the red curve represents the distribution of O-H₂ bond lengths

图3 1DCW和BW的O-H键长伸缩幅度随时间的变化和分布：（a），（b）分别表示了1DCW和BW中O-H1和O-H2键长度随时间的拉伸变化，并附有插图：左、右分别表示1DCW和BW中两个O-H键的拉伸状态；（c），（d）分别为1DCW和BW中O-H1键长和O-H2键长统计分布图，其中灰色曲线为O-H1键长在水分子中的分布，红色曲线为O-H2键长分布

In infrared spectroscopy analysis， the high-frequency stretching vibration frequencies of the O-H bonds within water molecules exhibit a strong correlation with the H-bond network structure. To deeply understand the influence of the differences in O-H bond stretching amplitudes in 1DCW and BW on vibration frequencies， we analyzed the forces exerted by the H-bonds. Figure 4 displays a visual representation of H-bond interactions in these two different systems. Figure 4（a） shows that in SWNT， water molecules form a one-dimensional chain structure and are orderly connected to adjacent water molecules through H-bonds （indicated by blue discs）. In 1DCW， the O-H₁ bond forms an H-bond with the oxygen atom of a neighboring water molecule， while the O-H₂ bond does not participate in H-bond formation， exhibiting free vibrations. This phenomenon is reflected in the significantly lower main peak frequency of O-H₁ in the infrared spectrum. The fundamental reason for this difference is that the O-H₁ bond， acting as an H-bond donor and being attracted by the H-bond， experiences increased stretching amplitude， reduced interaction force， weaker spring stiffness， and consequently， a lower peak frequency. On the other hand， as shown in Fig. 4（b）， BW molecules form a tetrahedral H-bond network structure in the bulk phase， where both O-H bonds can form significant H-bonds with adjacent water molecules， distinctly different from the situation inside SWNT. These two unique H-bond network structures create different constraint environments， not only affecting the extent of O-H bond stretching but also leading to significant differences in vibration frequency patterns. This phenomenon profoundly reveals the key impact of H-bond network structures on molecular vibrational characteristics. In 1DCW， the O-H₁ bond involved in H-bond formation shows a lower infrared spectroscopy frequency of stretching vibrations than the O-H₂ bond， which does not form H-bonds. Meanwhile， in BW， the O-H bonds participate in both the formation and breaking of H-bonds， but due to the rapid formation and breaking， their stretching vibration frequencies fluctuate between higher and lower frequencies.

Fig. 4 The average reduced density gradient （aRDG） calculations of weak interactions in water molecules under different conditions：（a） depicts the chain-like H-bond network structure in 1DCW， where only one H atom in 1DCW is involved in H-bond formation； the light blue curve represents the semi-sectional structure of a carbon nanotube， and the dark blue discs represent H-bond interactions；（b） shows the tetrahedral H-bond network structure in BW， where two H atoms of a BW molecule can simultaneously form H-bond with adjacent water molecules

图4 平均约化密度函数（aRDG）计算不同环境下水分子的弱相互作用：（a）为1DCW中的链状氢键网络结构，其中1DCW中只有一个H原子参与氢键的形成；浅蓝色曲线代表碳纳米管的半截面结构，深蓝色圆盘代表氢键相互作用；（b）为BW中的四面体氢键网络结构，其中BW分子的两个氢原子可以同时与相邻的水分子形成氢键

Finally， we compared the motion trajectories of water molecules in different environments. Figure 5 visually illustrates the motion characteristics of H atoms and the differences induced by their environments through two-dimensional plane projections of H atom trajectories obtained from 8 ps of MD simulations. Figure 5（a） and 5（b） reveal the differences in the motion patterns of H₁ and H₂ atoms inside SWNT in 1DCW. Due to H₁ atom's participation in H-bonds， influenced by H-bond interactions and the spatial constraints of SWNT， its trajectory across all three planes is more concentrated， indicating its relatively slow and limited range of motion. In contrast， the H₂ atom， not involved in H-bonds， exhibits a more dispersed trajectory， especially showing a significant circular path on the XY plane， clearly indicating the free motion around the tube axis （Z-axis being the direction of the SWNT） for H atoms not involved in H-bonds inside SWNT. This phenomenon further illustrates how H-bond affects the vibrational characteristics of the O-H bonds， thereby causing differences in the spectra. Turning to Fig. 5（c） and 5（d）， we observed no significant differences in the amplitude of motion between the two H atoms in BW. Further analysis reveals that the motion trajectories of H atoms in BW seem to be a composite of those of H₁ and H₂ atoms in 1DCW， with the amplitude between the constrained motion of H₁ and the free motion of H₂. However， the motion space for water molecules in the bulk environment far exceeds the narrow constraints of SWNT， thus allowing H atoms in the bulk to have a much larger range of activity. This finding suggests that in BW， the state of H atom motion continuously transitions between free and constrained motions， frequently undergoing the process of H-bond formation and breaking. In summary， we not only elucidate the differences in the stretching vibration infrared spectra of the O-H bonds in 1DCW and BW but also reveal the deeper mechanisms behind these differences. In 1DCW， a one-dimensional H-bond network structure is formed， while BW displays a tetrahedral H-bond network. The state of H atom motion shows clear differences due to different spatial constraints. These constraints and the interactions of H-bonds not only affect the amplitude of the O-H bond stretching vibrations but also produce unique characteristics in the infrared spectra.

Fig. 5 Three-dimensional motion trajectories of H atoms in 1DCW and BW：（a），（b） respectively show the projections of the motion trajectories of H₁ and H₂ atoms in 1DCW on a two-dimensional plane；（c），（d） respectively represent the projections of the motion trajectories of H₁ and H₂ atoms in BW on a two-dimensional plane. These trajectories are distinguished by red， green， and blue curves， representing the motion paths of H atoms on the XY plane， XZ plane， and YZ plane respectively

图5 1DCW和BW的H原子三维运动轨迹图：（a），（b）分别为1DCW中H1、H2原子运动轨迹在二维平面上的投影；（c），（d）分别表示BW中H1和H2原子的运动轨迹在二维平面上的投影。这些轨迹用红、绿、蓝三色曲线来区分，分别代表氢原子在XY平面、XZ平面和YZ平面上的运动轨迹

3 Conclusions

In summary， this paper based on molecular dynamics simulations， analyzes the infrared spectroscopic characteristics of the O-H bonds of water in two different environments： SWNT and bulk phase. The study reveals that in 1DCW， the stretching vibration frequency of the O-H₁ bond involved in H-bond is lower than that of the O-H₂ bond which does not participate in H-bond. Conversely， in BW， the main peak frequencies of both O-H bonds are nearly identical. Further analysis showed that the stretching amplitude of the O-H₁ bond in 1DCW is significantly higher than that of the O-H₂ bond， resulting in a lower vibration frequency for O-H₁. In BW， both O-H bonds have consistent stretching amplitudes， displaying both long and short bonds， hence there are two main frequency absorption peaks. To understand more deeply the reasons for these differences in stretching amplitudes， we conducted a detailed analysis of the H-bond networks of the water molecules. In SWNT， water molecules form a one-dimensional chain structure， with only one H atom involved in H-bond， leading to differentiated stretching characteristics of the two O-H bonds. In contrast， the tetrahedral H-bond network structure in BW results in more uniform stretching amplitudes for both O-H bonds. Finally， by comparing the motion trajectories of water molecules in different environments， it was found that in 1DCW， the H₁ atom shows constrained dynamic behavior due to its participation in H-bond， while H₂， not involved in H-bond， exhibits greater freedom of movement. This dynamic difference indirectly reflects the vibrational modes of the water molecule's O-H bonds and forms specific characteristics in the infrared spectrum. However， in the tetrahedral H-bond network of BW， both H atoms are subject to similar constraints， thus their motion trajectories show no significant differences， but the state of motion continuously transitions between free and constrained， further displaying the dynamic equilibrium of H-bonds. These findings reveal the structure and dynamics of the H-bond networks of water molecules in different microenvironments and clarify how these characteristics influence the infrared spectrum of water molecules. This research deepens our understanding of the unique characteristics of molecules in diverse environments ^［

40-41］ and the fluctuation in the confinement^{［Reference 42-43}42-43］. Additionally， this study also provides important theoretical support for precision water modulation technologies based on infrared spectral absorption peaks^{［Reference 44-45}44-45］， and has important implications for the study of nanofluids ^{［Reference 46-47}46-47］.

References

Ball P. Water as an active constituent in cell biology ［J］. Chemical Reviews， 2008， 108（1）： 74-108. 10.1021/cr068037a [Baidu Scholar]

Zhou L， Wang C. Diverse phases of water molecules confined at nanoscale ［J］. Innovation Materials 2024， 2 （1）， 100049. 10.59717/j.xinn-mater.2024.100049 [Baidu Scholar]

FANG Hai-Ping. Interfacial water at microscopic level： from quasi-one-dimensional， two-dimensional confined space， to biomolecules surfaces and material surfaces ［J］. Acta Physica Sinica [Baidu Scholar]

方海平.微观尺度下的水：从准一维、二维受限空间到生物以及材料表面［J］. 物理学报， 2016， 65（18）： 186101. [Baidu Scholar]

Guo Y W， Qin J Y， Hu J H， et al. Molecular rotation-caused autocorrelation behaviors of thermal noise in water［J］. Nuclear Science and Techniques， 2020， 31： 1-10. 10.1007/s41365-020-00767-w [Baidu Scholar]

He Z， Wang J. Anti-icing strategies are on the way［J］. The Innovation， 2022， 3（5）， 100278. 10.1016/j.xinn.2022.100278 [Baidu Scholar]

Varghese S， Kannam S K， Hansen J S， et al. Effect of hydrogen bonds on the dielectric properties of interfacial water ［J］. Langmuir， 2019， 35（24）： 8159-8166. 10.1021/acs.langmuir.9b00543 [Baidu Scholar]

Zhang Q L， Wu Y X， Yang R Y， et al. Effect of the direction of static electric fields on water transport through nanochannels ［J］. Chemical Physics Letters， 2021， 762： 138139. 10.1016/j.cplett.2020.138139 [Baidu Scholar]

Zhu Z， Guo H， Jiang X， et al. Reversible hydrophobicity–hydrophilicity transition modulated by surface curvature ［J］. The Journal of Physical Chemistry Letters， 2018， 9（9）： 2346-2352. 10.1021/acs.jpclett.8b00749 [Baidu Scholar]

Akiyama R， Hirata F. Theoretical study for water structure at highly ordered surface： effect of surface structure ［J］. The Journal of chemical physics， 1998， 108（12）： 4904-4911. 10.1063/1.475899 [Baidu Scholar]

Gong X， Li J， Zhang H， et al. Enhancement of water permeation across a nanochannel by the structure outside the channel ［J］. Physical Review Letters， 2008， 101（25）： 257801. 10.1103/physrevlett.101.257801 [Baidu Scholar]

Murata K， Mitsuoka K， Hirai T， et al. Structural determinants of water permeation through aquaporin-1 ［J］. Nature， 2000， 407（6804）： 599-605. 10.1038/35036519 [Baidu Scholar]

De Groot B L， Grubmuller H. Water permeation across biological membranes： mechanism and dynamics of aquaporin-1 and GlpF ［J］. Science， 2001， 294（5550）： 2353-2357. 10.1126/science.1066115 [Baidu Scholar]

Hummer G， Rasaiah J C， Noworyta J P. Water conduction through the hydrophobic channel of a carbon nanotube ［J］. Nature， 2001， 414（6860）： 188-90. 10.1038/35102535 [Baidu Scholar]

Holt J K， Park H G， Wang Y， et al. Fast mass transport through sub-2-nanometer carbon nanotubes ［J］. Science， 2006， 312（5776）： 1034-1037. 10.1126/science.1126298 [Baidu Scholar]

Lu H， Li J， Gong X， et al. Water permeation and wavelike density distributions inside narrow nanochannels ［J］. Physical Review B， 2008， 77（17）： 174115. 10.1103/physrevb.77.174115 [Baidu Scholar]

Zhang Q L， Jiang W Z， Liu J， et al. Water transport through carbon nanotubes with the radial breathing mode ［J］. Physical Review Letters， 2013， 110（25）： 254501. 10.1103/PHYSREVLETT.110.254501 [Baidu Scholar]

Hassan J， Diamantipoulos G， Homouz D， et al. Water inside carbon nanotubes： Structure and dynamics ［J］. Nanotechnology Reviews， 2016， 5（3）： 341-354. 10.1515/ntrev-2015-0048 [Baidu Scholar]

Geng J， Kim K， Zhang J， et al. Stochastic transport through carbon nanotubes in lipid bilayers and live cell membranes ［J］. Nature， 2014， 514（7524）： 612-615. 10.1038/nature13817 [Baidu Scholar]

Zhu Z， Chang C， Shu Y， et al. Transition to a superpermeation phase of confined water induced by a terahertz electromagnetic wave ［J］. The Journal of Physical Chemistry Letters， 2019， 11（1）： 256-262. 10.1021/acs.jpclett.9b03228 [Baidu Scholar]

Wan R， Li J， Lu H， et al. Controllable water channel gating of nanometer dimensions ［J］. Journal of the American Chemical Society， 2005， 127（19）： 7166-7710. 10.1021/ja050044d [Baidu Scholar]

Obaidullah I. Carbon nanotube membranes for water purification： Developments， challenges， and prospects for the future ［J］. Separation and Purification Technology， 2019， 209： 307-337. 10.1016/j.seppur.2018.07.043 [Baidu Scholar]

ZHENG Zhuan-Ping， ZHAO Shuai-Yu， Liu Yu-Hang， et al. Terahertz spectroscopy and weak interaction analysis of cinnamic acid derivatives ［J］. Journal of Infrared and Millimeter Waves . [Baidu Scholar]

郑转平，赵帅宇，刘谕杭，等. 肉桂酸衍生物的太赫兹光谱及弱相互作用分析［J］. 红外与毫米波学报，2024，43（2）：206-213. [Baidu Scholar]

HE Miao， ZHOU Yi， YING Xiang-Xiao， et al. Si ion implantation study of InAs/GaSb type II superlattice materials［J］. Journal of Infrared and Millimeter Waves [Baidu Scholar]

何苗，周易，应翔霄，等. InAs/GaSb II类超晶格材料的Si离子注入研究［J］.红外与毫米波学报， 2024， 43（1）： 15-22. [Baidu Scholar]

ZHEN Yu-Ran， DENG Jie， BU Yong-Hao， et al. Recent advances in on-chip infrared polarization detection［J］. Journal of Infrared and Millimeter Waves， 2024，43（1）：52-62. [Baidu Scholar]

甄玉冉，邓杰，布勇浩，等.片上红外偏振探测研究进展［J］.红外与毫米波学报， 2024，43（1）： 52-62. [Baidu Scholar]

ZHANG Qi-Lin， WANG Rui-Feng， ZHOU T， et al. Molecular dynamics simulation of infrared absorption spectra of one-dimensional ordered single-file water［J］. Acta Physica Sinica， 2023， 72（8）： 084207.（章其林，王瑞丰，周同，等. 一维有序单链水红外吸收光谱的分子动力学模拟［J］.物理学报）， 2023， 72（8）： 084207. 10.7498/aps.72.20222031 [Baidu Scholar]

Fu J， Guo Z， Nie C， et al. Schottky infrared detectors with optically tunable barriers beyond the internal photoemission limit［J］. The Innovation， 2024， 5（3）， 100600. 10.1016/j.xinn.2024.100600 [Baidu Scholar]

YANG Bin， LIU Zhi-Ling， HAN Lei， et al. Study of infrared radiation suppression on solid surfaces by spraying water film ［J］. Journal of Infrared and Millimeter Waves [Baidu Scholar]

杨斌，刘志凌，韩磊，等. 喷淋水膜对固体表面红外辐射抑制研究［J］.红外与毫米波学报， 2024， 43（2）： 277-285. [Baidu Scholar]

Zhu Z， Wang L， Yan S， et al. Enhanced water permeation through the terahertz-induced phase and diffusion transition in metal–organic framework membranes［J］. Physical Chemistry Chemical Physics， 2024， 26（15）： 11686-11694. 10.1039/d3cp05988j [Baidu Scholar]

Zhang Q， Zhou T， Chang C， et al. Ultrahigh-flux water nanopumps generated by asymmetric terahertz absorption ［J］. Physical Review Letters， 2024， 132（18）： 184003. 10.1103/physrevlett.132.184003 [Baidu Scholar]

Zhu Z， Zhu J， Chang C， et al. Tunable surface wettability via terahertz electrowave controlled vicinal subnanoscale water layer ［J］. Nano Letters， 2024， 24（10）： 3243-3248. 10.1021/acs.nanolett.4c00248 [Baidu Scholar]

Zhao Y， Wang L， Li Y， et al. Terahertz waves enhance the permeability of sodium channels［J］. Symmetry， 2023， 15（2）： 427. 10.3390/sym15020427 [Baidu Scholar]

Zhu Z， Zhao Y， Chang C， et al. Design of artificial biomimetic channels with Na⁺ permeation rate and selectivity potentially outperforming the natural sodium channel ［J］. Nano Research， 2024，17：8638-8646. 10.1007/s12274-024-6797-9 [Baidu Scholar]

Carey D M， Korenowski G M. Measurement of the Raman spectrum of liquid water ［J］. The Journal of chemical physics， 1998， 108（7）： 2669-2675. 10.1063/1.475659 [Baidu Scholar]

Zhang C， Khaliullin R Z， Bovi D， et al. Vibrational signature of water molecules in asymmetric hydrogen bonding environments ［J］. The Journal of Physical Chemistry Letters， 2013， 4（19）： 3245-3250. 10.1021/jz401321x [Baidu Scholar]

Lawrence C， Skinner J. Ultrafast infrared spectroscopy probes hydrogen-bonding dynamics in liquid water ［J］. Chemical physics letters， 2003， 369（3-4）： 472-477. 10.1016/s0009-2614(02)02039-0 [Baidu Scholar]

Berendsen H J， Grigera J R， Straatsma T P. The missing term in effective pair potentials ［J］. Journal of Physical Chemistry， 1987， 91（24）： 6269-6271. 10.1021/j100308a038 [Baidu Scholar]

Wu P， Chaudret R， Hu X， et al. Noncovalent interaction analysis in fluctuating environments ［J］. Journal of Chemical Theory and Computation， 2013， 9（5）： 2226-2234. 10.1021/ct4001087 [Baidu Scholar]

Heyden M， Sun J， Funkner S， et al. Dissecting the THz spectrum of liquid water from first principles via correlations in time and space［J］. Proceedings of the National Academy of Sciences， 2010， 107（27）： 12068-12073. 10.1073/pnas.0914885107 [Baidu Scholar]

DUAN Tong-Chuan， YAN Shao-Jian， ZHAO Yan， et al. Relationship between hydrogen bond network dynamics of water and its terahertz spectrum［J］. Acta Physica Sinica [Baidu Scholar]

段铜川，闫韶健，赵妍，等. 水的氢键网络动力学与其太赫兹频谱的关系［J］.物理学报， 2021， 70（24）： 248702. [Baidu Scholar]

Sun T， Wang L， Hu R， et al. Light controls edge functional groups to enhance membrane permeability［J］. Frontiers in Physics， 2023， 11： 1098170. 10.3389/fphy.2023.1098170 [Baidu Scholar]

Qi C， Zhu Z， Wang C， et al. Anomalously low dielectric constant of ordered interfacial water［J］. The Journal of Physical Chemistry Letters， 2021， 12（2）： 931-937. 10.1021/acs.jpclett.0c03299 [Baidu Scholar]

Zhu Z， Sheng N， Fang H， et al. Colored spectrum characteristics of thermal noise on the molecular scale［J］. Physical Chemistry Chemical Physics， 2016， 18（43）： 30189-30195. 10.1039/c6cp04433f [Baidu Scholar]

Zhu Z， Sheng N， Wan R， et al. Intrinsic autocorrelation time of picoseconds for thermal noise in water［J］. The Journal of Physical Chemistry A， 2014， 118（39）： 8936-8941. 10.1021/jp5009785 [Baidu Scholar]

Zhu Z， Chen C， Chang C， et al. Terahertz-light induced structural transition and superpermeation of confined monolayer water ［J］. ACS Photonics， 2020， 8（3）： 781-76. 10.1021/acsphotonics.0c01336 [Baidu Scholar]

Sun T， Zhu Z. Light resonantly enhances the permeability of functionalized membranes ［J］. Journal of Membrane Science， 2022， 662： 121026. 10.1016/j.memsci.2022.121026 [Baidu Scholar]

Hou L， Liu X， Ge X， et al. Designing of anisotropic gradient surfaces for directional liquid transport： Fundamentals， construction， and applications［J］. The Innovation， 2023， 100508. 10.1016/j.xinn.2023.100508 [Baidu Scholar]

Song Y， Xu W， Liu Y， et al. Achieving ultra-stable and superior electricity generation by integrating transistor-like design with lubricant armor［J］. The Innovation， 2022， 3（5）， 100301. 10.1016/j.xinn.2022.100301 [Baidu Scholar]

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English Version

Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water PDF

Abstract

Keywords

Introduction

1 Methods

1.1　Simulation methods

1.2　Analytical method

2 Results and discussion

3 Conclusions

References

Infrared spectroscopic analysis of O-H bond dynamics in one-dimensional confined water and bulk water PDF

Abstract

Keywords

Introduction

1 Methods

1.1 Simulation methods

1.2 Analytical method

2 Results and discussion

3 Conclusions

References

1.1　Simulation methods

1.2　Analytical method