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The challenge in transporting water molecules through one-dimensional, large, disjoint nanochannels arises from the breaking of the water bridge. Even under significant pressure differences, water molecules are difficult to transport through these large disjoint nanochannels. Restoring the broken water bridge is crucial for maintaining continuous water transport through disjoint nanochannels. Current repairing methods, including the application of uniform or terahertz electric fields, are passive solutions. Once the electric fields are removed, it will stop working, causing the bridge to break again. In this study, molecular dynamics simulations are employed to investigate water transport through disjoint nanochannels with large nanogaps mediated by the coverage of coaxial nanochannels. The results reveal that as the diameter of the covered nanochannel decreases, the peak interaction between water molecules and the nanochannel decreases, which facilitates the reformation of the water bridge within the nanogap region. The water transfer rate through the disjoint nanochannel exhibits a non-monotonic dependence on the covered nanochannel diameter: it increases rapidly initially, then decreases with further increase in diameter, eventually reaching a relatively stable flow rate. Increasing the diameter of the covered nanochannel enhances water occupancy within the disjoint nanochannel, while the velocity and order parameter of water molecules display an initial increase followed by a decrease with further increase in diameter. These results offer significant insights into understanding the influence of covered nanochannels on water transport through disjoint nanochannels andproviding novel approaches for repairing broken water bridges in disjoint nanochannel systems.
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Keywords:
- water molecules /
- disjoint nanochannels /
- repair
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图 1 (a)模拟框架图, 包括2片平行的石墨烯, 1个断裂纳米管及其同轴包覆的完整纳米管和水层, 其中水分子用红白球表示, 石墨烯及断裂纳米管用青色表示, 压强方向如黑色箭头所示; (b)同轴包覆完整纳米管示意图, 该纳米管的直径为D; (c)断裂纳米管示意图, 该断裂纳米管的裂隙长度标记为L, 断裂纳米管由2个分离的纳米管及间隙组成
Figure 1. (a) Side view of the simulation framework, which includes two parallel sheets, a disjoint nanochannel covered by a coaxial nanochannel, and two water reservoirs. Carbon atoms are shown by the cyan balls, and water molecules are shown by the red balls and the white balls, respectively. The black arrows show the direction of the pressure difference. (b) The nanochannel with a diameter of D used to cover the disjoint nanochannel is displayed in blue. (c) The disjoint nanochannel with a nonogap length of L. The disjoint nanochannel is fabricated by two separated carbon nanotubes and a nanogap.
图 2 水分子通过断裂纳米管的单位时间流量($V_{\mathrm{f}}$)是D的函数
Figure 2. The average water transfer rate $V_{\mathrm{f}}$, through disjoint nanochannels as a function of D.
图 3 (a)断裂纳米管内的水分子占据数($N_{1}$)是D的函数; (b)断裂纳米管裂隙处的水分子占据数($N_{2}$)是D的函数
Figure 3. (a) The average water occupancy $N_{1}$ in disjoint nanochannels, as a function of D; (b) the average water occupancy $N_{2}$ within the nanogap region as a function of D.
图 4 (a), (b) 当L = 0.80, 1.00 nm时, 断裂纳米管内的水分子与纳米管间勒纳德-琼斯势能是位置z的函数; (c)勒纳德-琼斯势能尖峰相对于D = 0 nm的断裂纳米管下降程度
Figure 4. (a), (b) The Lennard-Jones potential between water molecules and the disjoint nanochannel for L = 0.80, 1.00 nm as a function of position (z), respectively; (c) the peak change of the Lennard-Jones potential between water molecules and the disjoint nanochannel for L = 0.80, 1.00 nm compared to the peak of the interaction in the disjoint nanochannel with D = 0 nm, respectively.
图 5 (a)—(c) D = 0, 0.93, 1.70 nm时, L = 0.80 nm的断裂纳米管内的水分子的结构图; (e)—(f) D = 0, 0.93, 1.70 nm时, L = 1.00 nm的断裂纳米管内的水分子的结构图
Figure 5. (a)–(c) The structure of water molecules in disjoint nanochannels with L = 0.80 nm for D = 0, 0.93, 1.70 nm, respectively; (e)–(f) the structure of water molecules in disjoint nanochannels with L = 1.00 nm for D = 0, 0.93, 1.70 nm, respectively.
图 6 断裂纳米管内的水分子运动速度(v)是D的函数
Figure 6. The average water velocity(v) in the disjoint nanochannels as a function of D.
图 7 断裂纳米管内的水分子序参量(S)是D的函数
Figure 7. The average order parameter of water molecules (S) in disjoint nanochannels as a function of D.
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