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中国物理学会期刊

电场方向对一维断裂纳米通道连接处水桥结构的影响

CSTR: 32037.14.aps.73.20240027

Structural influence of electric field direction on water bridges in one-dimensional disjoint nanochannels

CSTR: 32037.14.aps.73.20240027
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  • 电场影响纳米通道内的水分子的电偶极矩取向, 进而影响纳米通道内的水分子的传输. 为了有效发掘水分子在纳米通道内的传输特点, 必须研究更复杂的纳米通道结构. 最新一种构造复杂纳米通道的方式是构造断裂纳米通道. 在研究断裂纳米通道内的水分子的动力学特点时, 通常是在零电场或单一电场方向下进行的, 电场方向对断裂纳米通道内的水分子的影响机理尚不明确, 这制约了部分场控分子器件的设计. 为了探究该问题, 本文采用分子动力学模拟方法, 系统研究了电场方向从0°变化到180°的过程中, 电场方向对完整纳米通道以及断裂长度分别为0.2和0.4 nm的断裂纳米通道内的水分子的占据数、传输、水桥、电偶极矩偏向等性质的影响. 结果表明, 在1 V/nm的电场强度作用下, 这三种纳米通道内的水分子的占据数、传输等差别主要集中在电场方向与管轴夹角为90°时, 此时完整纳米通道内能形成稳定的水链, 断裂长度为0.2 nm的纳米通道的连接处能形成不稳定的水桥, 而断裂长度为0.4 nm的纳米通道的连接处不能形成水桥. 此外, 模拟发现当电场极化方向与管轴夹角为90°时, 增大电场的强度, 断裂纳米通道连接处的水桥更容易断裂.

     

    The orientation of water molecules within nanochannels is pivotal in influencing water transport, particularly under the influence of electric fields. This study delves into the effects of electric field direction on water transport through disjoint nanochannels, a structure which is of emerging significance. Molecular dynamics simulations are conducted to study the properties of water in complete nanochannel and disjoint nanochannels with gap sizes of 0.2 nm and 0.4 nm, respectively, such as occupancy, transport, water bridge formation, and dipole orientation, by systematically varying the electric field direction from 0 to 180 degrees. The simulation results disclose that the electric field direction has little influence on water flow through complete nanochannels. However, as the size of the nanogap expands, the declining trend of water transfer rate through disjoint nanochannels becomes more distinctive when the electric field direction is shifted from 0 to 90 degrees under an electric field with a strength of 1 V/nm. Notably, results also reveal distinct behaviors at 90 degrees under an electric field with a strength of 1 V/nm, where the stable water chains, unstable water bridges, and no water bridges are observed in complete nanochannels, disjoint nanochannels with 0.2 nm gap, and 0.4 nm gap, respectively. Moreover, simulations indicate that increasing the electric field strength in a polarization direction perpendicular to the tube axis facilitates water bridge breakdown in disjoint nanochannels. This research sheds light on the intricate interplay between electric field direction and water transport dynamics in disjoint nanochannels, presenting valuable insights into various applications.

     

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