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Title:A multiscale theory to determine thermodynamic properties of confined fluids
Author(s):Motevaselian, Mohammad Hossein
Advisor(s):Aluru, Narayana R.
Department / Program:Mechanical Science & Engineering
Discipline:Mechanical Engineering
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):confined nanofluids
Empirical potential-based quasi-continuum theory (EQT)
classical density functional theory (cDFT)
molecular dynamics (MD)
confined mixture
thermodynamic properties
Abstract:Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into a continuum framework such as the Nernst- Planck equation. EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. EQT potentials can be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a robust and accurate approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from few Angstroms to macro meters. In this work, first, we demonstrate the EQT-cDFT approach by simulating sin- gle component Lennard-Jones (LJ) fluids, namely, methane and argon, confined inside slit-like channels of graphene. For these systems, 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 solva- tion force of confined fluids as compared to the MD simulation results. Next, 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 MD simulations results. In addi- tion, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.
Issue Date:2015-07-21
Rights Information:Copyright 2015 Mohammad Hossein Motevaselian
Date Available in IDEALS:2015-09-29
Date Deposited:August 201

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