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Related Concept Videos

Contact Angle01:13

Contact Angle

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When a solid is dipped inside a liquid, the liquid surface becomes curved near the contact. For some solid–liquid interfaces, the liquid is pulled up along the solid, while for others, the liquid surface is convex or depressed near the solid surface. This phenomenon can be explained using the concept of cohesive and adhesive forces.
The adhesive force is the molecular force between molecules of different materials, that is, between the molecules of the solid and the liquid. The cohesive...
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Modulating the Water Contact Angle Using Surface Roughness: Interfacial Properties of Hexagonal Boron Nitride

Ashutosh Kumar Verma1, Bharat Bhushan Sharma2

  • 1School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma 74078, United States.

Langmuir : the ACS Journal of Surfaces and Colloids
|July 26, 2024
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Summary
This summary is machine-generated.

Surface roughness and force field choice significantly impact hexagonal boron nitride (hBN) wettability with water. Accurate simulations require realistic surface models and appropriate force fields for H2O technologies.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Hexagonal boron nitride (hBN) shows promise for water-related applications.
  • Understanding hBN's interaction with water, particularly on rough surfaces, is crucial but remains unclear.

Purpose of the Study:

  • To investigate the influence of surface roughness and force field selection on hexagonal boron nitride (hBN) wettability using molecular dynamics (MD) simulations.
  • To analyze the contributions of different interaction types to adhesion and optimize simulations for desalination technologies.

Main Methods:

  • Utilized quantum mechanical calculations for accurate hBN surface charge distribution.
  • Performed molecular dynamics (MD) simulations with free energy calculations for hBN-H2O interfaces.
  • Incorporated surface roughness into the simulation models and compared results with experimental data.

Main Results:

  • Simulations with surface roughness and FF-3 force fields closely matched the experimental water contact angle (WCA) of 66° for hBN.
  • FF-2 force fields yielded an unrealistic WCA of 0°, emphasizing the critical role of force field selection.
  • Dissected the impact of roughness on WCA, detailing contributions from electrostatic and Lennard-Jones interactions to the work of adhesion.

Conclusions:

  • Realistic surface representation and appropriate force field selection are essential for accurate simulation of hBN wettability.
  • The findings provide insights into interfacial properties, paving the way for improved desalination and water technologies.