{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/99364"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/99364","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Molecular dynamic simulation of pool boiling process","abstract":"Following work presents molecular dynamic simulation of the pool boiling process of water molecules with heater modelled as lattice of copper atoms. Heat transfer coefficient was calculated, and the results were compared to existing correlations for pool boiling heat transfer. The purpose of the analysis was to test feasibility of molecular dynamics simulation in the study of boiling process. Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the simulation. Due to limitation of the analysis accurate prediction of heat transfer coefficient was not possible. In this work, temperature of the heated surface was controlled variable and the value of heat flux was measured. Simulation was conducted for water at pressure 2.7 bar, which is typical pressure of reflood and passive cooling systems. The bulk of the water was kept at saturation temperature for the entirety of simulation. Temperature of the heated surface was set to achieve desired temperature difference between saturated fluid and wall equal to DT = [10, 20, 30, 40] K. Heater was modelled as copper atoms arranged in the lattice with Morse potential governing the interaction. Potential between water molecules was represented using TIP4P/2005 model [1] and water-copper interaction was set to be Lennard-Jones potential. Simulation was conducted with the use of LAMMPS molecular dynamic simulator [2] [3]. Analysis included investigation of potentials for water by surface tension and liquid - vapor density calculation. Water-copper interaction was parametrized based on contact angle of water droplet on the copper surface. Analysis of pool boiling indicated a significant difference between heat transfer coefficient calculated from simulation and the value calculated form the available correlations. This discrepancy is caused by inaccurate representation of potential between water molecules and the atoms of the copper surface, underlying differences in surface properties and differences in macroscopic and microscopic phenomena. Additionally, analysis was limited in size of the system and time of the simulation, which makes comparison with experimental results not feasible. Nevertheless, presented work gives framework for further study of heat transfer on microscopic level.","abstract_html":"Following work presents molecular dynamic simulation of the pool boiling process of water molecules with heater modelled as lattice of copper atoms. Heat transfer coefficient was calculated, and the results were compared to existing correlations for pool boiling heat transfer. The purpose of the analysis was to test feasibility of molecular dynamics simulation in the study of boiling process. Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the simulation. Due to limitation of the analysis accurate prediction of heat transfer coefficient was not possible. In this work, temperature of the heated surface was controlled variable and the value of heat flux was measured. Simulation was conducted for water at pressure 2.7 bar, which is typical pressure of reflood and passive cooling systems. The bulk of the water was kept at saturation temperature for the entirety of simulation. Temperature of the heated surface was set to achieve desired temperature difference between saturated fluid and wall equal to DT = [10, 20, 30, 40] K. Heater was modelled as copper atoms arranged in the lattice with Morse potential governing the interaction. Potential between water molecules was represented using TIP4P/2005 model [1] and water-copper interaction was set to be Lennard-Jones potential. Simulation was conducted with the use of LAMMPS molecular dynamic simulator [2] [3]. Analysis included investigation of potentials for water by surface tension and liquid - vapor density calculation. Water-copper interaction was parametrized based on contact angle of water droplet on the copper surface. Analysis of pool boiling indicated a significant difference between heat transfer coefficient calculated from simulation and the value calculated form the available correlations. This discrepancy is caused by inaccurate representation of potential between water molecules and the atoms of the copper surface, underlying differences in surface properties and differences in macroscopic and microscopic phenomena. Additionally, analysis was limited in size of the system and time of the simulation, which makes comparison with experimental results not feasible. Nevertheless, presented work gives framework for further study of heat transfer on microscopic level.","abstract_has_math":false,"creators":["Borowiec, Katarzyna"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Nuclear, Plasma, Radiolgc Engr","degree_department":null,"school":null,"contributors":["Kozlowski, Tomasz","Zhang, Yang"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2018,"date_issued":"2018-03-13T15:48:54Z","date_published":"2018-03-13T15:48:54Z","updated_at":"2026-07-22T22:24:37Z","subjects":["heat transfer coefficient, molecular dynamics simulation"],"languages":["en"],"rights":["Copyright 2017 Katarzyna Borowiec"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/99364","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kozlowski, Tomasz","Zhang, Yang"]},{"key":"dc:creator","label":"Author","values":["Borowiec, Katarzyna"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2018-03-13T15:48:54Z","2017-12-05","2017-12"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Nuclear, Plasma, Radiolgc Engr"]},{"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":["heat transfer coefficient, molecular dynamics simulation"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2017 Katarzyna Borowiec"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/99364"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Following work presents molecular dynamic simulation of the pool boiling process of water molecules with heater modelled as lattice of copper atoms. Heat transfer coefficient was calculated, and the results were compared to existing correlations for pool boiling heat transfer. The purpose of the analysis was to test feasibility of molecular dynamics simulation in the study of boiling process. Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the simulation. Due to limitation of the analysis accurate prediction of heat transfer coefficient was not possible. In this work, temperature of the heated surface was controlled variable and the value of heat flux was measured. Simulation was conducted for water at pressure 2.7 bar, which is typical pressure of reflood and passive cooling systems. The bulk of the water was kept at saturation temperature for the entirety of simulation. Temperature of the heated surface was set to achieve desired temperature difference between saturated fluid and wall equal to DT = [10, 20, 30, 40] K. Heater was modelled as copper atoms arranged in the lattice with Morse potential governing the interaction. Potential between water molecules was represented using TIP4P/2005 model [1] and water-copper interaction was set to be Lennard-Jones potential. Simulation was conducted with the use of LAMMPS molecular dynamic simulator [2] [3]. Analysis included investigation of potentials for water by surface tension and liquid - vapor density calculation. Water-copper interaction was parametrized based on contact angle of water droplet on the copper surface. Analysis of pool boiling indicated a significant difference between heat transfer coefficient calculated from simulation and the value calculated form the available correlations. This discrepancy is caused by inaccurate representation of potential between water molecules and the atoms of the copper surface, underlying differences in surface properties and differences in macroscopic and microscopic phenomena. Additionally, analysis was limited in size of the system and time of the simulation, which makes comparison with experimental results not feasible. Nevertheless, presented work gives framework for further study of heat transfer on microscopic level.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2018-03-13 without embargo terms","The student, Katarzyna Borowiec, accepted the attached license on 2017-12-04 at 16:44.","The student, Katarzyna Borowiec, submitted this Thesis for approval on 2017-12-04 at 17:07.","This Thesis was approved for publication on 2017-12-05 at 11:21.","DSpace SAF Submission Ingestion Package generated from Vireo submission #11840 on 2018-03-13 at 10:10:31","Made available in DSpace on 2018-03-13T15:48:54Z (GMT). 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Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the simulation. Due to limitation of the analysis accurate prediction of heat transfer coefficient was not possible. In this work, temperature of the heated surface was controlled variable and the value of heat flux was measured. Simulation was conducted for water at pressure 2.7 bar, which is typical pressure of reflood and passive cooling systems. The bulk of the water was kept at saturation temperature for the entirety of simulation. Temperature of the heated surface was set to achieve desired temperature difference between saturated fluid and wall equal to DT = [10, 20, 30, 40] K. Heater was modelled as copper atoms arranged in the lattice with Morse potential governing the interaction. Potential between water molecules was represented using TIP4P/2005 model [1] and water-copper interaction was set to be Lennard-Jones potential. Simulation was conducted with the use of LAMMPS molecular dynamic simulator [2] [3]. Analysis included investigation of potentials for water by surface tension and liquid - vapor density calculation. Water-copper interaction was parametrized based on contact angle of water droplet on the copper surface. Analysis of pool boiling indicated a significant difference between heat transfer coefficient calculated from simulation and the value calculated form the available correlations. This discrepancy is caused by inaccurate representation of potential between water molecules and the atoms of the copper surface, underlying differences in surface properties and differences in macroscopic and microscopic phenomena. Additionally, analysis was limited in size of the system and time of the simulation, which makes comparison with experimental results not feasible. Nevertheless, presented work gives framework for further study of heat transfer on microscopic level.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2018-03-13 without embargo terms","The student, Katarzyna Borowiec, accepted the attached license on 2017-12-04 at 16:44.","The student, Katarzyna Borowiec, submitted this Thesis for approval on 2017-12-04 at 17:07.","This Thesis was approved for publication on 2017-12-05 at 11:21.","DSpace SAF Submission Ingestion Package generated from Vireo submission #11840 on 2018-03-13 at 10:10:31","Made available in DSpace on 2018-03-13T15:48:54Z (GMT). No. of bitstreams: 2 BOROWIEC-THESIS-2017.pdf: 1364270 bytes, checksum: 5724d244651fa8763ad61cd7af8a1b62 (MD5) LICENSE.txt: 4215 bytes, checksum: 41847253a95135ad735d7254f9713574 (MD5) Previous issue date: 2017-12-05"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/99364"],"dc:language":["en"],"dc:rights":["Copyright 2017 Katarzyna Borowiec"],"dc:subject":["heat transfer coefficient, molecular dynamics simulation"],"dc:title":["Molecular dynamic simulation of pool boiling process"],"dc:type":["text"],"thesis:degree_discipline":["Nuclear, Plasma, Radiolgc Engr"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:37Z"}