Nano Research

, Volume 12, Issue 3, pp 587–592 | Cite as

Water transport through subnanopores in the ultimate size limit: Mechanism from molecular dynamics

  • Jiyu Xu
  • Chongqin Zhu
  • Yifei Wang
  • Hui Li
  • Yongfeng Huang
  • Yutian Shen
  • Joseph S. Francisco
  • Xiao Cheng ZengEmail author
  • Sheng MengEmail author
Research Article


Ab initio and classical molecular dynamics simulations show that water can flow through graphdiyne—an experimentally fabricated graphene-like membrane with highly dense (2.4 × 1018 pores/m2), uniformly ordered, subnanometer pores (incircle diameter 0.57 nm and van der Waals area 0.06 nm2). Water transports through subnanopores via a chemical-reaction-like activated process. The activated water flow can be precisely controlled through fine adjustment of working temperature and pressure. In contrast to a linear dependence on pressure for conventional membranes, here pressure directly modulates the activation energy, leading to a nonlinear water flow as a function of pressure. Consequently, high flux (1.6 L/Day/cm2/MPa) with 100% salt rejection efficiency is achieved at reasonable temperatures and pressures, suggesting graphdiyne can serve as an excellent membrane for water desalination. We further show that to get through subnanopores water molecule must break redundant hydrogen bonds to form a two-hydrogen-bond transient structure. Our study unveils the principles and atomistic mechanism for water transport through pores in ultimate size limit, and offers new insights on water permeation through nanochannels, design of molecule sieving and nanofluidic manipulation.


graphdiyne subnanopore molecular dynamics water transport desalination 


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We acknowledge financial support from Ministry of Science and Technology (No. 2016YFA0300902), the National Natural Science Foundation of China (Nos. 11474328 and 11290164) and Chinese Academy of Sciences (No. XDB070301).

Supplementary material

12274_2018_2258_MOESM1_ESM.pdf (1.7 mb)
Water transport through subnanopores in the ultimate size limit: Mechanism from molecular dynamics


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Copyright information

© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Jiyu Xu
    • 1
    • 2
  • Chongqin Zhu
    • 3
  • Yifei Wang
    • 1
    • 2
  • Hui Li
    • 1
    • 4
  • Yongfeng Huang
    • 1
    • 2
  • Yutian Shen
    • 1
    • 2
  • Joseph S. Francisco
    • 3
  • Xiao Cheng Zeng
    • 3
    Email author
  • Sheng Meng
    • 1
    • 2
    Email author
  1. 1.Institute of PhysicsChinese Academy of SciencesBeijingChina
  2. 2.School of Physical SciencesUniversity of Chinese Academy of SciencesBeijingChina
  3. 3.Department of ChemistryUniversity of NebraskaLincolnUSA
  4. 4.Beijing Advanced Innovation Center for Soft Matter Science and EngineeringBeijing University of Chemical TechnologyBeijingChina

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