{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/88082"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/88082","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"A multiscale theory to determine thermodynamic properties of confined fluids","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Motevaselian, Mohammad Hossein"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Mechanical Engineering","degree_department":null,"school":null,"contributors":["Aluru, Narayana R."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-09-29T20:38:39Z","date_published":"2015-09-29T20:38:39Z","updated_at":"2026-07-22T22:26:31Z","subjects":["confined nanofluids","Empirical potential-based quasi-continuum theory (EQT)","classical density functional theory (cDFT)","molecular dynamics (MD)","confined mixture","thermodynamic properties"],"languages":["en"],"rights":["Copyright 2015 Mohammad Hossein Motevaselian"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/88082","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Aluru, Narayana R."]},{"key":"dc:creator","label":"Author","values":["Motevaselian, Mohammad Hossein"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-09-29T20:38:39Z","2015-08","2015-07-21","2015-8"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Mechanical Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["confined nanofluids","Empirical potential-based quasi-continuum theory (EQT)","classical density functional theory (cDFT)","molecular dynamics (MD)","confined mixture","thermodynamic properties"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2015 Mohammad Hossein Motevaselian"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/88082"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["A multiscale theory to determine thermodynamic properties of confined fluids"]}]}],"canonical_facts":{"dc:contributor":["Aluru, Narayana R."],"dc:creator":["Motevaselian, Mohammad Hossein"],"dc:date":["2015-09-29T20:38:39Z","2015-08","2015-07-21","2015-8"],"dc:description":["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"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/88082"],"dc:language":["en"],"dc:rights":["Copyright 2015 Mohammad Hossein Motevaselian"],"dc:subject":["confined nanofluids","Empirical potential-based quasi-continuum theory (EQT)","classical density functional theory (cDFT)","molecular dynamics (MD)","confined mixture","thermodynamic properties"],"dc:title":["A multiscale theory to determine thermodynamic properties of confined fluids"],"dc:type":["text"],"thesis:degree_discipline":["Mechanical Engineering"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:26:31Z"}