Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved
- 14 September 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in Langmuir
- Vol. 37 (38), 11351-11364
- https://doi.org/10.1021/acs.langmuir.1c01935
Abstract
Hexagonal boron nitride (h-BN) is a material with excellent thermal conductivity and electrical insulation, used as an additive to various matrices. To increase the affinity of h-BN to them, hydrogen bonds should be formed at the interface. In reality, however, they are not formed; the N atoms are not capable of accepting hydrogen bonds due to the delocalization of their lone pair electrons over the B-N pi bonds. To make it form hydrogen bonds, one may need to break the planarity of h-BN so that the orbital overlap in the B-N pi bonds can be reduced. This idea is verified with first-principles calculations on the adsorption of a water molecule on hypothetical h-BN surfaces, the planarity of which is broken. One can do it in silico but not in vitro. BN nanotubes (BNNTs) are considered as a more realistic BN surface with nonplanarity. The hydrogen bond is shown to become stronger as the curvature of the tube increases. On the contrary, the strength of the dispersion force acting at the interface becomes weaker. In water adsorption, these two interactions are in competition with each other. However, in epoxy adhesion, the interaction due to dispersion forces is overwhelmingly stronger than that due to hydrogen bonding. The smaller the curvature of the surface, the smaller the distance between more atoms at the interface; thus, the interaction due to dispersion forces maximized.Keywords
Funding Information
- Core Research for Evolutional Science and Technology
- Japan Society for the Promotion of Science
- Japan Science and Technology Agency
This publication has 102 references indexed in Scilit:
- Thin single-wall BN-nanotubes formed inside carbon nanotubesScientific Reports, 2013
- Origins of Thermodynamically Stable Superhydrophobicity of Boron Nitride Nanotubes CoatingsLangmuir, 2011
- Thermal conductivity epoxy resin composites filled with boron nitridePolymers for Advanced Technologies, 2011
- Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy ResinThe Journal of Physical Chemistry C, 2011
- Electron-Beam-Induced Substitutional Carbon Doping of Boron Nitride Nanosheets, Nanoribbons, and NanotubesACS Nano, 2011
- A numerical study of vibrational properties of single-walled carbon nanotubesComputational Materials Science, 2008
- Boron Nitride NanotubesAdvanced Materials, 2007
- Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration StructureThe Journal of Physical Chemistry B, 2007
- Catalyst-free synthesis of boron nitride single-wall nanotubes with a preferred zig-zag configurationPhysical Review B, 2001
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999