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Naturally osmotic water transport across nanopores in relation to pore diameters of forward osmosis membrane

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Abstract

It is of great significance to explore the osmotic transport mechanisms across nanopores for the design and applications of forward osmosis membranes. To deeply understand the quantitative relationship between pore diameters and water transport across nanopores of forward osmosis membrane at molecular level, systematic molecular dynamic simulations are conducted on water transport behaviors across nanopores with a length of 16 Å and with diameters ranging from 8.14 to 16.28 Å. The phase interface barrier on water flux across nanopores is predicted by the potential of mean force and hydrogen-bonding number. The combined effects of water structure, interface barrier and flow resistance of nanopores, and hydrogen bonds on the water flux are analyzed. A non-monotonic profile of the water flux with respect to pore diameters is observed due to the fact that the water flux of forward osmosis is determined by the interface barrier and flow resistance being the same order of magnitude with the naturally osmotic pressure rather than the driven pressure which is one order of magnitude higher than the naturally osmotic pressure. For the pore diameters between 8.14 and 10.85 Å where water structures are highly ordered, the water flux increases with the increasing diameter owing to the combined effects of the increasing diffusion coefficients and decreasing potential of mean force and hydrogen-bonding number. The increasing low resistance within nanopores caused by the water structure transition to be disordered at a critical diameter of 12.21 Å takes account for the obviously decreasing water flux. For the pore diameter being greater than12.21 Å, a linear increase of the water flux with increasing diameter is ascribed to the stabilized diffusion coefficient, potential of mean force, and hydrogen-bonding number.

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Abbreviations

D:

diffusion coefficient

HB:

hydrogen-bonding

PMF:

potential of mean force

RDF:

radial distribution function

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Acknowledgements

The authors thank the anonymous reviewers for their constructive and valuable opinions gratefully.

Funding

This work was supported by the National Naturally Science Foundation of China (No. 51976022), the Naturally Science Foundation of Shandong Province of China (No. ZR2021ME074), and the Research Leader’s Studio Project of Universities and Institutes in Jinan.

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Authors and Affiliations

  1. School of Thermal Engineering, Shandong Jianzhu University, Jinan, 250101, China

    Luopeng Yang, Qiangwu Zhang, Yongsheng Tian, Linhua Zhang & Hui Zhang

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  1. Luopeng Yang
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Yang, L., Zhang, Q., Tian, Y. et al. Naturally osmotic water transport across nanopores in relation to pore diameters of forward osmosis membrane. J Nanopart Res 25, 70 (2023). https://doi.org/10.1007/s11051-023-05714-5

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