The interaction between hexagonal boron nitride and water from first principles

Yanbin Wu, Lucas K. Wagner, Narayana R Aluru

Research output: Contribution to journalArticlepeer-review

Abstract

The use of hexagonal boron nitride (h-BN) in microfluidic and nanofluidic applications requires a fundamental understanding of the interaction between water and the h-BN surface. A crucial component of the interaction is the binding energy, which is sensitive to the treatment of electron correlation. In this work, we use state of the art quantum Monte Carlo and quantum chemistry techniques to compute the binding energy. Compared to high-level many-body theory, we found that the second-order Møller-Plesset perturbation theory captures the interaction accurately and can thus be used to develop force field parameters between h-BN and water for use in atomic scale simulations. On the contrary, density functional theory with standard dispersion corrections tends to overestimate the binding energy by approximately 75%.

Original languageEnglish (US)
Article number234702
JournalJournal of Chemical Physics
Volume142
Issue number23
DOIs
StatePublished - Jun 21 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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