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

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%.

Authors:
;  [1]
  1. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801-3080 (United States)
Publication Date:
OSTI Identifier:
22415990
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Wu, Yanbin, Aluru, Narayana R., E-mail: aluru@illinois.edu, and Wagner, Lucas K. The interaction between hexagonal boron nitride and water from first principles. United States: N. p., 2015. Web. doi:10.1063/1.4922491.
Wu, Yanbin, Aluru, Narayana R., E-mail: aluru@illinois.edu, & Wagner, Lucas K. The interaction between hexagonal boron nitride and water from first principles. United States. doi:10.1063/1.4922491.
Wu, Yanbin, Aluru, Narayana R., E-mail: aluru@illinois.edu, and Wagner, Lucas K. Sun . "The interaction between hexagonal boron nitride and water from first principles". United States. doi:10.1063/1.4922491.
@article{osti_22415990,
title = {The interaction between hexagonal boron nitride and water from first principles},
author = {Wu, Yanbin and Aluru, Narayana R., E-mail: aluru@illinois.edu and Wagner, Lucas K.},
abstractNote = {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%.},
doi = {10.1063/1.4922491},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 23,
volume = 142,
place = {United States},
year = {2015},
month = {6}
}