title: Hexagonal boron nitride and water interaction parameters.
abstract: The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics and ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.
authors.affiliation: Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: Yanbin
authors.initials: Y
authors.lastname: Wu
authors.affiliation: Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801-3080, USA.
authors.forename: Lucas K
authors.initials: LK
authors.lastname: Wagner
authors.affiliation: Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: Narayana R
authors.initials: NR
authors.lastname: Aluru