{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/102433"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/102433","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"A coarse grained transport model for nanofluidic systems","abstract":"Molecular Dynamics (MD) is an important tool to simulate flows at the nanoscale. The limitation of MD in simulating important biological and chemical systems having a large length and time scale, increased the interest in efficient coarse-grained (CG) models. Although many existing CG models for various fluids are able to capture structure and dynamics of the bulk fluid accurately, these models are not suited to describe transport phenomena involving explicit walls in nano-channels. Previous coarse-grained models for confined fluids are only optimized to match the structure of the confined fluid. Here we introduce a complete CG transport model for a single component fluid in nano-channels having explicit walls. The model, which was applied to the water-graphene system, was able to demonstrate a very good match, with the structure (error< 7%) and dynamical (error<1%) equilibrium properties of MD simulations. Moreover, the CG model was able to reproduce the MD results for water transport in a Poiseuille flow configuration with an error < 5%. The accuracy of the model was transferable through different configurations and forcing conditions up to a critical force, where the MD slip velocity starts to deviate from the equilibrium prediction. Finally, the CG model was able to achieve ≈ 20x speedup compared to MD simulations, making it more suitable for flows close to experimental conditions, where MD produces a poor signal to noise ratio.","abstract_html":"Molecular Dynamics (MD) is an important tool to simulate flows at the nanoscale. The limitation of MD in simulating important biological and chemical systems having a large length and time scale, increased the interest in efficient coarse-grained (CG) models. Although many existing CG models for various fluids are able to capture structure and dynamics of the bulk fluid accurately, these models are not suited to describe transport phenomena involving explicit walls in nano-channels. Previous coarse-grained models for confined fluids are only optimized to match the structure of the confined fluid. Here we introduce a complete CG transport model for a single component fluid in nano-channels having explicit walls. The model, which was applied to the water-graphene system, was able to demonstrate a very good match, with the structure (error&lt; 7%) and dynamical (error&lt;1%) equilibrium properties of MD simulations. Moreover, the CG model was able to reproduce the MD results for water transport in a Poiseuille flow configuration with an error &lt; 5%. The accuracy of the model was transferable through different configurations and forcing conditions up to a critical force, where the MD slip velocity starts to deviate from the equilibrium prediction. Finally, the CG model was able to achieve ≈ 20x speedup compared to MD simulations, making it more suitable for flows close to experimental conditions, where MD produces a poor signal to noise ratio.","abstract_has_math":false,"creators":["Ramlawi, Nabil"],"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"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-02-06T19:32:51Z","date_published":"2019-02-06T19:32:51Z","updated_at":"2026-07-22T22:24:40Z","subjects":["Molecular Dynamics","Nanofluidic Transport","Coarse-graining"],"languages":["en"],"rights":["Copyright 2018 Nabil Ramlawi"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/102433","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Aluru, Narayana"]},{"key":"dc:creator","label":"Author","values":["Ramlawi, Nabil"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-02-06T19:32:51Z","2018-11-26","2018-12"]},{"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":["Molecular Dynamics","Nanofluidic Transport","Coarse-graining"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2018 Nabil Ramlawi"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/102433"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Molecular Dynamics (MD) is an important tool to simulate flows at the nanoscale. The limitation of MD in simulating important biological and chemical systems having a large length and time scale, increased the interest in efficient coarse-grained (CG) models. Although many existing CG models for various fluids are able to capture structure and dynamics of the bulk fluid accurately, these models are not suited to describe transport phenomena involving explicit walls in nano-channels. Previous coarse-grained models for confined fluids are only optimized to match the structure of the confined fluid. Here we introduce a complete CG transport model for a single component fluid in nano-channels having explicit walls. The model, which was applied to the water-graphene system, was able to demonstrate a very good match, with the structure (error< 7%) and dynamical (error<1%) equilibrium properties of MD simulations. Moreover, the CG model was able to reproduce the MD results for water transport in a Poiseuille flow configuration with an error < 5%. The accuracy of the model was transferable through different configurations and forcing conditions up to a critical force, where the MD slip velocity starts to deviate from the equilibrium prediction. Finally, the CG model was able to achieve ≈ 20x speedup compared to MD simulations, making it more suitable for flows close to experimental conditions, where MD produces a poor signal to noise ratio.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2019-02-05 without embargo terms","The student, Nabil Ramlawi, accepted the attached license on 2018-11-13 at 15:25.","The student, Nabil Ramlawi, submitted this Thesis for approval on 2018-11-13 at 15:30.","This Thesis was approved for publication on 2018-11-26 at 09:04.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13085 on 2019-02-05 at 11:09:14","Made available in DSpace on 2019-02-06T19:32:51Z (GMT). No. of bitstreams: 2 RAMLAWI-THESIS-2018.pdf: 4673383 bytes, checksum: 5cfd733b2839812f4ec6e12e2c934ad7 (MD5) LICENSE.txt: 4210 bytes, checksum: 1108e241cb116dceacf3cf78ee15f34d (MD5) Previous issue date: 2018-11-26"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["A coarse grained transport model for nanofluidic systems"]}]}],"canonical_facts":{"dc:contributor":["Aluru, Narayana"],"dc:creator":["Ramlawi, Nabil"],"dc:date":["2019-02-06T19:32:51Z","2018-11-26","2018-12"],"dc:description":["Molecular Dynamics (MD) is an important tool to simulate flows at the nanoscale. The limitation of MD in simulating important biological and chemical systems having a large length and time scale, increased the interest in efficient coarse-grained (CG) models. Although many existing CG models for various fluids are able to capture structure and dynamics of the bulk fluid accurately, these models are not suited to describe transport phenomena involving explicit walls in nano-channels. Previous coarse-grained models for confined fluids are only optimized to match the structure of the confined fluid. Here we introduce a complete CG transport model for a single component fluid in nano-channels having explicit walls. The model, which was applied to the water-graphene system, was able to demonstrate a very good match, with the structure (error< 7%) and dynamical (error<1%) equilibrium properties of MD simulations. Moreover, the CG model was able to reproduce the MD results for water transport in a Poiseuille flow configuration with an error < 5%. The accuracy of the model was transferable through different configurations and forcing conditions up to a critical force, where the MD slip velocity starts to deviate from the equilibrium prediction. Finally, the CG model was able to achieve ≈ 20x speedup compared to MD simulations, making it more suitable for flows close to experimental conditions, where MD produces a poor signal to noise ratio.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2019-02-05 without embargo terms","The student, Nabil Ramlawi, accepted the attached license on 2018-11-13 at 15:25.","The student, Nabil Ramlawi, submitted this Thesis for approval on 2018-11-13 at 15:30.","This Thesis was approved for publication on 2018-11-26 at 09:04.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13085 on 2019-02-05 at 11:09:14","Made available in DSpace on 2019-02-06T19:32:51Z (GMT). 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