期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4930924
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资金
- NSF [1264282, 1420882, 1506619]
- AFOSR [FA9550-12-1-0464]
- Division of Computing and Communication Foundations
- Direct For Computer & Info Scie & Enginr [1420882] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1264282] Funding Source: National Science Foundation
Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen. (C) 2015 AIP Publishing LLC.
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