4.7 Article

An EQT-cDFT approach to determine thermodynamic properties of confined fluids

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 24, Pages -

Publisher

AIP Publishing
DOI: 10.1063/1.4922956

Keywords

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Funding

  1. NSF [1264282, 1420882]
  2. AFOSR [FA9550-12-1-0464]
  3. Direct For Computer & Info Scie & Enginr
  4. Division of Computing and Communication Foundations [1420882] Funding Source: National Science Foundation
  5. Div Of Chem, Bioeng, Env, & Transp Sys
  6. Directorate For Engineering [1264282] Funding Source: National Science Foundation

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We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results. (C) 2015 AIP Publishing LLC.

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