An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 25, 2015
- Source ID
- 10.1063/1.4930924
Entities
People
- Mohammad Hossein Motevaselian
- N. R. Aluru
- S. Y. Mashayak
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- University of Illinois Urbana–Champaign