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Insights from molecular simulations on liquid slip over nanostructured surfaces

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Abstract

The current study focuses on non-equilibrium molecular dynamics (NEMD) simulations to investigate the slip properties of water flowing over different nanostructured surfaces. A simulation protocol is developed that applies constant shear stress throughout the fluid before measuring the slip length. Using pseudo-data, the reliability of this protocol in terms of both accuracy and noise of the results for high-slip and multiphase systems is demonstrated. In contrast to the NEMD techniques available in the literature, the protocol also enables a convenient way to compare the slip lengths of different surface coatings. The fluid slip lengths of surface coatings comprising carbon nanotubes on platinum are predicted using the proposed protocol with nitrogen gas trapped in the interstitial gaps. The role of these gas pockets in determining surface slip properties is investigated. The NEMD results from the proposed model compare well with a macroscopic theoretical model for nano-patterned surfaces. Finally, it is concluded that entrapped gas within nanostructures may offer significant drag reduction only if the gas surface coverage is above 95%.

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The associated data with this study is available in the supplementary information.

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Acknowledgements

The authors are thankful to Matthew Borg, University of Edinburgh, and Duncan Lockerby, University of Warwick, for providing the support in this study. This work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).

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Authors and Affiliations

  1. Special & Multifunctional Structures Laboratory, CSIR - Structural Engineering Research Centre, Chennai, 600113, India

    Srinivasa B. Ramisetti

  2. CSIR - Central Salt & Marine Chemicals Research Institute, Bhavnagar, 364002, India

    Anshul Yadav

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  1. Srinivasa B. Ramisetti
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S.R., A.Y., conceptualization, methodology, data curation, writing—original draft, visualization, investigation, writing—review and editing.

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Correspondence to Srinivasa B. Ramisetti or Anshul Yadav.

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Ramisetti, S.B., Yadav, A. Insights from molecular simulations on liquid slip over nanostructured surfaces. J Mol Model 28, 346 (2022). https://doi.org/10.1007/s00894-022-05338-x

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