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中国物理学会期刊

外电场作用下纳米通道内水分子填充与排空行为调控

Electric field-modulated water filling and emptying in nanochannels

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  • 纳米通道广泛存在于自然界,精准调控其内部水分子填充状态对通道功能的实现具有重要应用价值。发展普适、易操控的技术以实现纳米通道内水分子的填充与排空极具研究意义。本文采用全原子分子动力学模拟方法证明了施加外电场可以调节纳米通道内水分子填充与排空。施加场强高于1.4 V nm-1的静电场,可将纳米通道内水分子几乎完全排空。微观物理量分析表明,电场强度提升会显著增强通道壁面对水分子的排斥效应,破坏水分子间氢键网络的完整性,大幅削弱水分子在通道内的吸附稳定性,最终诱发水分子整体排出。相较于静电场,同等场强下将静电场切换为交变电场后,特定变化频率区间的交变电场可驱动水分子重新进入纳米通道,使通道恢复水分子填充状态,且填充行为随电场频率的改变呈现不同的状态。具体表现为:交变电场频率低于0.05 THz时,纳米通道处于水分子部分填充状态;频率处于0.05 THz ≤ f ≤ 18 THz区间时,通道内可形成结构稳定的高密度水填充状态;频率高于18 THz时,通道将转变为低密度填充状态。模拟统计结果证实,纳米通道内水分子的填充与水分子间氢键结构的动态演变密切相关。低频交变电场可对水分子排布产生微弱优扰动,促进水分子形成更稳定的氢键网络,维持通道的高密度水填充状态;当电场扰动频率趋近于水分子氢键的本征振动频率时,氢键结构稳定性被打破,水分子扩散运动能力显著提升,部分水分子脱离通道,进而形成低密度填充状态。通过精准调控静电场强度与交变电场频率,可实现纳米通道内水分子填充状态的高效可控调节,为纳米通道水填充特性的精准调控提供理论支撑。

     

    Nanochannels exist widely in nature. Accurate control of the water filling state inside nanochannels is essential for realizing their functional properties. It is important to develop universal and easy to operate methods to control water filling and emptying removal in nanochannels. In this study, we prove that external electric fields can adjust the water filling and emptying behavior in nanochannels by using all atom molecular dynamics simulations. When the electrostatic field strength exceeds 1.4 V nm-1, nearly all water molecules inside the nanochannel can be removed. This behavior can be attributed to the fact that increased electric field strength enhances the repulsion between the channel wall and water molecules, breaks the hydrogen bond network of water molecules, reduces the adsorption stability of water molecules in the channel, and finally leads to the overall removal of internal water molecules. Under the same field strength, replacing the electrostatic field with an alternating electric field can drive water molecules to re-enter the nanochannel and restore the water-filled state within a certain frequency range. The water filling behavior changes with the electric field frequency. Specifically, the nanochannel is partially filled with water when the alternating field frequency is lower than 0.05 THz. A stable and high-density water filling state is formed in the channel when the frequency ranges from 0.05 THz to 18 THz. When the frequency is higher than 18 THz, the channel presents a low-density water filling state. Simulation results confirm that the water filling state in nanochannels is closely related to the dynamic change of hydrogen bond structures between water molecules. Low-frequency alternating electric fields produce weak disturbances on the arrangement of water molecules, help form stable hydrogen bond networks, and maintain the high-density water filling state. When the field frequency is close to the natural vibration frequency of water hydrogen bonds, the stable hydrogen bond structure is destroyed, the diffusion ability of water molecules is improved obviously, and part of the water molecules leave the channel, resulting in a low-density filling state. By adjusting the electrostatic field strength and alternating electric field frequency accurately, the water filling state of nanochannels can be efficiently controlled. This study provides a theoretical basis for the precise regulation of water filling characteristics in nanochannels.

     

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