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Title: The interaction between hexagonal boron nitride and water from first principles

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%.
Authors:
;  [1] ;  [2]
  1. Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)
  2. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801-3080 (United States)
Publication Date:
OSTI Identifier:
22415990
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; BINDING ENERGY; BORON NITRIDES; CAPTURE; CHEMISTRY; COMPARATIVE EVALUATIONS; CORRECTIONS; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; HEXAGONAL LATTICES; MANY-BODY PROBLEM; MONTE CARLO METHOD; PERTURBATION THEORY; SURFACES; WATER