期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 23, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4922491
关键词
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资金
- NSF [1127480, 1264282]
- AFOSR [FA9550-12-1-0464]
- National Science Foundation [OCI-1053575, OCI-0725070, ACI-1238993]
- state of Illinois
- Directorate For Engineering
- Div Of Electrical, Commun & Cyber Sys [1127480] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1264282] Funding Source: National Science Foundation
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 Moller-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%. (C) 2015 AIP Publishing LLC.
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