Water confined within nanochannels with specific functionalities serves as the foundation for a variety of emerging nanofluidic applications. However, the structure and dynamics of the confined liquid are susceptibly influenced by practically hard-to-avoid defects, yet knowledge of this fact remains largely unexplored. Here, using extensive molecular dynamics simulations, we elucidate the significant influence of geometric and charge defects on one-dimensional confined water. We show that the two types of defects can both reshape the water density distribution by constraining the translocation of water molecules along the circumferential direction. In addition to structural alterations, collective translocation and rotation of water slabs arise during transportation under external pressure. Below the temperature threshold marking the initiation of liquid-solid transition, the geometric defect retards water diffusion through a pinning effect, while the charge defect induces an anti-freezing effect. The latter is attributed to the electrostatic interaction between the charge defect and water molecules that hinders the formation of a stable hydrogen bond network by disrupting molecular dipole orientation. Consequently, this behavior results in a reduction in the number and lifetime of hydrogen bonds within the phase transition interval. The distinct roles of the two types of defects could be utilized to control the structure and dynamics of confined liquids that may result in distinct functionalities for nanofluidic applications.
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7 July 2024
Research Article|
July 01 2024
Nontrivial effects of geometric and charge defects on one-dimensional confined water
Special Collection:
Water: Molecular Origins of its Anomalies
Minmin Xue
;
Minmin Xue
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
State Key Laboratory of Mechanics and Control for Aerospace Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics
, Nanjing 210016, China
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Chun Shen
;
Chun Shen
(Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing)
State Key Laboratory of Mechanics and Control for Aerospace Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics
, Nanjing 210016, China
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Zhuhua Zhang
Zhuhua Zhang
a)
(Conceptualization, Funding acquisition, Investigation, Project administration, Resources, Supervision, Writing – original draft, Writing – review & editing)
State Key Laboratory of Mechanics and Control for Aerospace Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics
, Nanjing 210016, China
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J. Chem. Phys. 161, 014704 (2024)
Article history
Received:
April 28 2024
Accepted:
June 12 2024
Citation
Minmin Xue, Chun Shen, Zhuhua Zhang; Nontrivial effects of geometric and charge defects on one-dimensional confined water. J. Chem. Phys. 7 July 2024; 161 (1): 014704. https://doi.org/10.1063/5.0216298
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