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Validation of Capillarity Theory at the Nanometer Scale. II: Stability and Rupture of Water Capillary Bridges in Contact with Hydrophobic and Hydrophilic Surfaces

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Instituto de Física, Universidade de São Paulo, 05508-090, São Paulo, São Paulo, Brazil
Department of Physics, Brooklyn College of the City University of New York, Brooklyn, New York 11210, United States
§ Ph.D. Programs in Chemistry and Physics, The Graduate Center of the City University of New York, New York, New York, 10016 United States
Department of Physics, Yeshiva University, 500 West 185th Street, New York, New York 10033, United States
*(A.M.A.) E-mail: [email protected]
Cite this: J. Phys. Chem. C 2018, 122, 3, 1556–1569
Publication Date (Web):December 28, 2017
https://doi.org/10.1021/acs.jpcc.7b08577
Copyright © 2017 American Chemical Society

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    Abstract

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    We perform molecular dynamics (MD) simulations of water capillary bridges formed between parallel walls. The underlying structure of the walls corresponds to hydroxilated (crystalline) β-cristobalite, modified to cover a wide range of hydrophobicity/hydrophilicity. The capillary bridges are stretched during the MD simulations, from wall–wall separation h = 5 nm up to h ≈ 7.5 nm, until they become unstable and break. During the stretching process, we calculate the profiles of capillary bridges as well as the force and pressure induced on the walls, among other properties. We find that, for all walls separations and surface hydrophobicity/hydrophilicity considered, the results from MD simulations are in excellent agreement with the predictions from capillarity theory (CT). In addition, we find that CT is able to predict very closely the limit of stability of the capillary bridges, i.e., the value of h at which the bridges break. We also confirm that CT predicts correctly the relationship between the surface hydrophobicity/hydrophilicity and the resulting droplets of the capillary bridge rupture. Depending on the contact angle of water with the corresponding surface, the rupture of the capillary bridges results in (i) a single droplet attached to one of the walls, (ii) two identical, or (iii) two different droplets, one attached to each wall. This work expands upon a previous study of nanoscale droplets and (stable) capillary bridges where CT was validated at the nanoscale using MD simulations. The validation of CT at such small scales is remarkable, since CT is a macroscopic theory that is expected to fail at <10 nm scales, where molecular details may become relevant. In particular, we find that CT works for capillary bridges that are ≈2-nm thick, comparable to the thickness of the water–vapor interface.

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    • The Supporting Information provides the analytical expressions of Fz, P, and , and the complete set of figures which complements Figures 2, 7, and 8 (PDF)

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    Cited By

    This article is cited by 7 publications.

    1. Binze Tang, Sergey V. Buldyrev, Limei Xu, Nicolas Giovambattista. Harvesting Energy from Changes in Relative Humidity Using Nanoscale Water Capillary Bridges. Langmuir 2023, 39 (38) , 13449-13458. https://doi.org/10.1021/acs.langmuir.3c01051
    2. Alexandre B. Almeida, Sergey V. Buldyrev, Adriano M. Alencar, Nicolas Giovambattista. How Small Is Too Small for the Capillarity Theory?. The Journal of Physical Chemistry C 2021, 125 (9) , 5335-5348. https://doi.org/10.1021/acs.jpcc.0c11140
    3. Binze Tang, Sergey V. Buldyrev, Limei Xu, Nicolas Giovambattista. Energy Stored in Nanoscale Water Capillary Bridges between Patchy Surfaces. Langmuir 2020, 36 (26) , 7246-7251. https://doi.org/10.1021/acs.langmuir.0c00549
    4. Gerson E. Valenzuela. Computer Simulation of the Effect of Wetting Conditions on the Solvation Force and Pull-Off Force of Water Confined between Two Flat Substrates. The Journal of Physical Chemistry C 2019, 123 (2) , 1252-1259. https://doi.org/10.1021/acs.jpcc.8b09907
    5. Mohsen Ghasemi, Saeed Miri Ramsheh, Sumit Sharma. Quantitative Assessment of Thermodynamic Theory in Elucidating the Behavior of Water under Hydrophobic Confinement. The Journal of Physical Chemistry B 2018, 122 (50) , 12087-12096. https://doi.org/10.1021/acs.jpcb.8b09026
    6. Bin-Ze Tang, Xue-Jia Yu, Sergey V. Buldyrev, Nicolas Giovambattista, Li-Mei Xu. Energy stored in nanoscale water capillary bridges formed between chemically heterogeneous surfaces with circular patches*. Chinese Physics B 2020, 29 (11) , 114703. https://doi.org/10.1088/1674-1056/abb664
    7. Hao Jiang, Suruchi Fialoke, Zachariah Vicars, Amish J. Patel. Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES). Soft Matter 2019, 15 (5) , 860-869. https://doi.org/10.1039/C8SM02317D