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%.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 16, 2015
- Source ID
- 10.1063/1.4922491
Entities
People
- Lucas K Wagner
- Narayana R Aluru
- Yanbin Wu
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- University of Illinois Urbana–Champaign