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Wetting at the nanoscale: A molecular dynamics study.

Mohammad Khalkhali1, Nasser Kazemi2, Hao Zhang1

  • 1Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.

The Journal of Chemical Physics
|March 24, 2017
PubMed
Summary
This summary is machine-generated.

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A new method efficiently calculates solid-liquid contact angles from 3D droplet configurations. This study reveals nano-droplet size influences contact angle, with larger droplets showing smaller angles on graphite.

Area of Science:

  • Surface Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • The solid-liquid contact angle is crucial for understanding surface wettability and interfacial phenomena.
  • Accurate contact angle measurement is essential in diverse fields, including materials science and microfluidics.
  • Existing methods often involve complex calculations or assumptions about droplet shape.

Purpose of the Study:

  • To introduce a novel, computationally efficient method for calculating solid-liquid contact angles.
  • To investigate the relationship between nano-droplet size and contact angle on a graphite substrate.
  • To determine the line tension of SPC/E water on graphite.

Main Methods:

  • A new method utilizing the 3D configuration of liquid droplets on a solid surface to calculate the contact angle distribution along the contact line.

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  • The method avoids the need for 3D density profile calculations, reducing computational cost.
  • Analysis of water nano-droplets on a graphite substrate.

    • Main Results:

    • The novel method successfully calculates contact angles without prior assumptions on droplet shape.
    • A general trend of decreasing contact angle with increasing nano-droplet size was observed for water on graphite.
    • A microscopic contact angle of 83.0° for water on graphite was obtained, aligning with prior studies.
    • The line tension of SPC/E water was calculated as 3.6×10-11 N, consistent with existing literature.

    Conclusions:

    • The developed method provides an efficient and versatile approach for contact angle determination.
    • Nano-droplet size significantly impacts the contact angle, a key factor in nanoscale surface interactions.
    • The calculated line tension value supports the accuracy and applicability of the new method.