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oai:www.ideals.illinois.edu:2142/88082 2023-07-11 col_2142_5131 col_2142_14787 com_2142_5130 com_2142_9630 com_2142_234

Aluru, Narayana R. Motevaselian, Mohammad Hossein 2015-09-29T20:38:39Z 2015-09-29T20:38:39Z 2015-08 2015-07-21 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. Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2015-09-29 without embargo terms The student, Mohammad Hossein Motevaselian, accepted the attached license on 2015-07-18 at 19:35. The student, Mohammad Hossein Motevaselian, submitted this Thesis for approval on 2015-07-18 at 19:46. This Thesis was approved for publication on 2015-07-21 at 11:27. DSpace SAF Submission Ingestion Package generated from Vireo submission #8548 on 2015-09-29 at 13:23:11 Made available in DSpace on 2015-09-29T20:38:39Z (GMT). No. of bitstreams: 2 MOTEVASELIAN-THESIS-2015.pdf: 3772897 bytes, checksum: 8aa2b4a50579cb01a3c10ac62e5ce788 (MD5) LICENSE.txt: 4226 bytes, checksum: b874ed9032e25b175e4147350dcfc70d (MD5) Previous issue date: 2015-07-21 application/pdf 2015-8 http://hdl.handle.net/2142/88082 en Copyright 2015 Mohammad Hossein Motevaselian confined nanofluids Empirical potential-based quasi-continuum theory (EQT) classical density functional theory (cDFT) molecular dynamics (MD) confined mixture thermodynamic properties A multiscale theory to determine thermodynamic properties of confined fluids text text Mechanical Science & Engineering Mechanical Engineering University of Illinois at Urbana-Champaign Thesis M.S.