{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/105245"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/105245","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Modeling real world phenomena using molecular dynamics and continuum simulations","abstract":"In the first part of this work, MD trajectory simulations of ice-like argon and amorphous silica aggregates have been performed on the HOPG and crystalline quartz surface. The ice-like argon aggregate showed tendency to deform and fragment upon contact with the surface while the more rigid amorphous SiO 2 aggregate retained its structure and gained rotational energy upon contact with the smoother HOPG surface and got accommodated or stuck when incident on the rougher quartz surface. It was observed that the final total kinetic energy retained by the aggregates decreased as the incident velocity was increased. Fragmentation was observed only from the ice-like argon aggregates. The time of emission of the fragmented Ar atoms was shorter when the ice-like argon was incident on the quartz surface compared to that obtained when the aggregate was incident on the HOPG surface. Also, more number of Ar atoms were emitted when the aggregate was incident on the quartz surface compared to that from the HOPG surface. It was observed that the sticking probability of ice-like argon aggregate is higher than that of the amorphous SiO 2 aggregate when incident on the HOPG surface. The sticking probability of SiO 2 is significantly higher than that of the ice-like argon aggregate at 1.5 km/s on the quartz surface. Dr. Levin was the supervisor for this portion of the thesis only. In the second part of this work, two types of experimental systems have been modeled, with an aim to replicate the results of experiments and study the dynamics of the respective systems in a more detailed manner. Firstly, continuum simulations have been performed to understand a recently developed method which can potentially reduce the time required to diagnose a bacterial infection by weeks. Secondly, molecular dynamics and ab-initio molecular dynamics simulations have been performed to validate molecular-sieving of organic molecules like cyclohexane and n-hexane through carbon nanotubes. This can potentially lead to a process which can separate liquids which are otherwise very hard to separate.","abstract_html":"In the first part of this work, MD trajectory simulations of ice-like argon and amorphous silica aggregates have been performed on the HOPG and crystalline quartz surface. The ice-like argon aggregate showed tendency to deform and fragment upon contact with the surface while the more rigid amorphous SiO 2 aggregate retained its structure and gained rotational energy upon contact with the smoother HOPG surface and got accommodated or stuck when incident on the rougher quartz surface. It was observed that the final total kinetic energy retained by the aggregates decreased as the incident velocity was increased. Fragmentation was observed only from the ice-like argon aggregates. The time of emission of the fragmented Ar atoms was shorter when the ice-like argon was incident on the quartz surface compared to that obtained when the aggregate was incident on the HOPG surface. Also, more number of Ar atoms were emitted when the aggregate was incident on the quartz surface compared to that from the HOPG surface. It was observed that the sticking probability of ice-like argon aggregate is higher than that of the amorphous SiO 2 aggregate when incident on the HOPG surface. The sticking probability of SiO 2 is significantly higher than that of the ice-like argon aggregate at 1.5 km/s on the quartz surface. Dr. Levin was the supervisor for this portion of the thesis only. In the second part of this work, two types of experimental systems have been modeled, with an aim to replicate the results of experiments and study the dynamics of the respective systems in a more detailed manner. Firstly, continuum simulations have been performed to understand a recently developed method which can potentially reduce the time required to diagnose a bacterial infection by weeks. Secondly, molecular dynamics and ab-initio molecular dynamics simulations have been performed to validate molecular-sieving of organic molecules like cyclohexane and n-hexane through carbon nanotubes. This can potentially lead to a process which can separate liquids which are otherwise very hard to separate.","abstract_has_math":false,"creators":["Rayabharam, Archith"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Aerospace Engineering","degree_department":null,"school":null,"contributors":["Levin, Deborah"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-08-23T20:48:23Z","date_published":"2019-08-23T20:48:23Z","updated_at":"2026-07-22T22:24:44Z","subjects":["Molecular Dynamics","particle-surface interactions"],"languages":["en"],"rights":["Copyright 2019 Archith Rayabharam"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/105245","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Levin, Deborah"]},{"key":"dc:creator","label":"Author","values":["Rayabharam, Archith"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-08-23T20:48:23Z","2021-08-24T09:15:11Z","2019-04-23","2019-05"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Aerospace 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","particle-surface interactions"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2019 Archith Rayabharam"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/105245"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["In the first part of this work, MD trajectory simulations of ice-like argon and amorphous silica aggregates have been performed on the HOPG and crystalline quartz surface. The ice-like argon aggregate showed tendency to deform and fragment upon contact with the surface while the more rigid amorphous SiO 2 aggregate retained its structure and gained rotational energy upon contact with the smoother HOPG surface and got accommodated or stuck when incident on the rougher quartz surface. It was observed that the final total kinetic energy retained by the aggregates decreased as the incident velocity was increased. Fragmentation was observed only from the ice-like argon aggregates. The time of emission of the fragmented Ar atoms was shorter when the ice-like argon was incident on the quartz surface compared to that obtained when the aggregate was incident on the HOPG surface. Also, more number of Ar atoms were emitted when the aggregate was incident on the quartz surface compared to that from the HOPG surface. It was observed that the sticking probability of ice-like argon aggregate is higher than that of the amorphous SiO 2 aggregate when incident on the HOPG surface. The sticking probability of SiO 2 is significantly higher than that of the ice-like argon aggregate at 1.5 km/s on the quartz surface. Dr. Levin was the supervisor for this portion of the thesis only. In the second part of this work, two types of experimental systems have been modeled, with an aim to replicate the results of experiments and study the dynamics of the respective systems in a more detailed manner. Firstly, continuum simulations have been performed to understand a recently developed method which can potentially reduce the time required to diagnose a bacterial infection by weeks. Secondly, molecular dynamics and ab-initio molecular dynamics simulations have been performed to validate molecular-sieving of organic molecules like cyclohexane and n-hexane through carbon nanotubes. This can potentially lead to a process which can separate liquids which are otherwise very hard to separate.","Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2021-05-01","The student, Archith Rayabharam, accepted the attached license on 2019-04-22 at 15:10.","The student, Archith Rayabharam, submitted this Thesis for approval on 2019-04-22 at 15:42.","This Thesis was approved for publication on 2019-04-23 at 15:58.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13826 on 2019-08-22 at 16:23:36","Made available in DSpace on 2019-08-23T20:48:23Z (GMT). No. of bitstreams: 2 RAYABHARAM-THESIS-2019.pdf: 7510297 bytes, checksum: e564c42e6822adc1f74fcbec035c8bed (MD5) LICENSE.txt: 4215 bytes, checksum: e05de54346c194b223b060e3fb8f546a (MD5) Previous issue date: 2019-04-23","Embargo set by: Seth Robbins for item 112367 Lift date: 2021-08-23T20:48:32Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system","Limited Restriction Lifted for Item 112367 on 2021-08-24T09:15:11Z."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Modeling real world phenomena using molecular dynamics and continuum simulations"]}]}],"canonical_facts":{"dc:contributor":["Levin, Deborah"],"dc:creator":["Rayabharam, Archith"],"dc:date":["2019-08-23T20:48:23Z","2021-08-24T09:15:11Z","2019-04-23","2019-05"],"dc:description":["In the first part of this work, MD trajectory simulations of ice-like argon and amorphous silica aggregates have been performed on the HOPG and crystalline quartz surface. The ice-like argon aggregate showed tendency to deform and fragment upon contact with the surface while the more rigid amorphous SiO 2 aggregate retained its structure and gained rotational energy upon contact with the smoother HOPG surface and got accommodated or stuck when incident on the rougher quartz surface. It was observed that the final total kinetic energy retained by the aggregates decreased as the incident velocity was increased. Fragmentation was observed only from the ice-like argon aggregates. The time of emission of the fragmented Ar atoms was shorter when the ice-like argon was incident on the quartz surface compared to that obtained when the aggregate was incident on the HOPG surface. Also, more number of Ar atoms were emitted when the aggregate was incident on the quartz surface compared to that from the HOPG surface. It was observed that the sticking probability of ice-like argon aggregate is higher than that of the amorphous SiO 2 aggregate when incident on the HOPG surface. The sticking probability of SiO 2 is significantly higher than that of the ice-like argon aggregate at 1.5 km/s on the quartz surface. Dr. Levin was the supervisor for this portion of the thesis only. In the second part of this work, two types of experimental systems have been modeled, with an aim to replicate the results of experiments and study the dynamics of the respective systems in a more detailed manner. Firstly, continuum simulations have been performed to understand a recently developed method which can potentially reduce the time required to diagnose a bacterial infection by weeks. Secondly, molecular dynamics and ab-initio molecular dynamics simulations have been performed to validate molecular-sieving of organic molecules like cyclohexane and n-hexane through carbon nanotubes. This can potentially lead to a process which can separate liquids which are otherwise very hard to separate.","Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2021-05-01","The student, Archith Rayabharam, accepted the attached license on 2019-04-22 at 15:10.","The student, Archith Rayabharam, submitted this Thesis for approval on 2019-04-22 at 15:42.","This Thesis was approved for publication on 2019-04-23 at 15:58.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13826 on 2019-08-22 at 16:23:36","Made available in DSpace on 2019-08-23T20:48:23Z (GMT). No. of bitstreams: 2 RAYABHARAM-THESIS-2019.pdf: 7510297 bytes, checksum: e564c42e6822adc1f74fcbec035c8bed (MD5) LICENSE.txt: 4215 bytes, checksum: e05de54346c194b223b060e3fb8f546a (MD5) Previous issue date: 2019-04-23","Embargo set by: Seth Robbins for item 112367 Lift date: 2021-08-23T20:48:32Z Reason: Author requested closed access (OA after 2yrs) in Vireo ETD system","Limited Restriction Lifted for Item 112367 on 2021-08-24T09:15:11Z."],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/105245"],"dc:language":["en"],"dc:rights":["Copyright 2019 Archith Rayabharam"],"dc:subject":["Molecular Dynamics","particle-surface interactions"],"dc:title":["Modeling real world phenomena using molecular dynamics and continuum simulations"],"dc:type":["text"],"thesis:degree_discipline":["Aerospace Engineering"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:44Z"}