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Hexagonal boron nitride and water interaction parameters.

Yanbin Wu1, Lucas K Wagner2, Narayana R Aluru1

  • 1Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

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|May 2, 2016
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Summary
This summary is machine-generated.

Accurate force field parameters for water-hexagonal boron nitride (hBN) interactions were derived using quantum mechanics. This enables reliable multiscale modeling of hBN in microfluidic and nanofluidic applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Accurate simulation of water-hexagonal boron nitride (hBN) interactions is crucial for microfluidic and nanofluidic applications.
  • Developing reliable force field parameters is essential for atomic-level understanding.

Purpose of the Study:

  • To derive accurate force field parameters for water-hBN interactions.
  • To validate computational methods for multiscale modeling.

Main Methods:

  • Benchmark quality first principles quantum Monte Carlo (QMC) calculations were performed.
  • Random Phase Approximation (RPA) calculations were validated against QMC data.
  • RPA was used to derive force field parameters for water-hBN interactions.

Main Results:

  • Validated RPA calculations provide accurate interaction energies between water and hBN.
  • Simulated water contact angle on hBN using derived parameters matches experimental uncertainties.
  • Demonstrated feasibility of end-to-end multiscale modeling from quantum mechanics to macroscopic properties.

Conclusions:

  • The study successfully derived accurate force field parameters for water-hBN interactions.
  • Multiscale modeling approach is validated for predicting macroscopic properties from atomic interactions.
  • This work facilitates the design and understanding of hBN-based microfluidic and nanofluidic devices.