The interaction between hexagonal boron nitride and water from first principles.

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Microfluidic and nanofluidic devices increasingly utilize hexagonal boron nitride (h-BN).
• Accurate modeling of water-h-BN surface interactions is essential for device design and performance.
• The binding energy between water and h-BN is a critical parameter, highly dependent on electron correlation effects.

Purpose of the Study:

• To accurately compute the binding energy between water and hexagonal boron nitride (h-BN).
• To evaluate the performance of different quantum mechanical methods for describing this interaction.
• To identify a reliable method for developing force field parameters for atomic scale simulations.

Main Methods:

• Utilized state-of-the-art quantum Monte Carlo (QMC) and quantum chemistry techniques.
• Employed second-order Møller-Plesset perturbation theory (MP2).
• Compared results with high-level many-body theory and density functional theory (DFT) with standard dispersion corrections.

Main Results:

• MP2 accurately captures the water-h-BN binding energy when compared to high-level many-body theory.
• Standard DFT methods with dispersion corrections significantly overestimate the binding energy by approximately 75%.
• MP2 is identified as a suitable method for developing force field parameters.

Conclusions:

• Second-order Møller-Plesset perturbation theory provides an accurate and computationally feasible approach for calculating water-h-BN binding energies.
• Findings enable the development of reliable force fields for atomic scale simulations of h-BN based microfluidic and nanofluidic systems.
• Highlights limitations of standard DFT methods for this specific interaction, guiding future computational choices.