{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/104836"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/104836","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Modeling and simulation of multi-component condensed phase combustion at the meso-scale","abstract":"The aim of this thesis is to develop a framework for continuum multicomponent modeling of energetic materials with applications to condensed phase combustion at the meso-scale. The meso-scale is defined to be on tens nano-meters to hundreds microns where physically distinct features, including crystal grains, defects, interfaces, etc., are found in the scale. The modeling framework includes i) a continuum formulation that is based on Gibbs free energy called the Gibbs formulation, ii) a well-posed equation of state (EOS) for condensed-phase materials, iii) reaction rate calibration based on reactive molecular dynamics (RMD) simulation results, and iv) a choice of a diffusion model. In the Gibbs formulation, the stress tensor and the temperature are assumed to be in local equilibrium; chemical changes and phase changes, however, are not. The different phases of each material must have a complete equilibrium potential. The EOS is calibrated using the Gibbs free energy form. The Hydrostatic ThermoElastic Solid, Fried-Howard Gibbs, Wide-Ranging, the fitting form in Lee et al., and ideal gas EOS are derived, modified, or converted to the Gibbs free energy form. Reaction kinetics are enormously simplified by averaging thermodynamic properties obtained from RMD simulations. Reaction kinetics can be directly measured by binned RMD simulation results. The Maxwell-Stefan diffusion model with constant diffusion coefficients is used. The mesoscale continuum model for energetic materials is formulated from a zero-dimensional model called Constant Volume Thermal Explosion (CVTEX) to a one-dimensional model which includes viscosity, thermal conductivity, mass diffusion, etc. The model is compared to RMD simulation and/or experimental results. CVTEX is compared to a RMD simulation of the ignition of γ-phase RDX in Chapter 3. A scaled continuum formulation is used to analyze nano-sized aluminum slab combustion experiments in Chapter 4. Simulation results for the 1D continuum model are compared to an RMD simulation of deflagration in a HMX nano-slab on Chapter 5.","abstract_html":"The aim of this thesis is to develop a framework for continuum multicomponent modeling of energetic materials with applications to condensed phase combustion at the meso-scale. The meso-scale is defined to be on tens nano-meters to hundreds microns where physically distinct features, including crystal grains, defects, interfaces, etc., are found in the scale. The modeling framework includes i) a continuum formulation that is based on Gibbs free energy called the Gibbs formulation, ii) a well-posed equation of state (EOS) for condensed-phase materials, iii) reaction rate calibration based on reactive molecular dynamics (RMD) simulation results, and iv) a choice of a diffusion model. In the Gibbs formulation, the stress tensor and the temperature are assumed to be in local equilibrium; chemical changes and phase changes, however, are not. The different phases of each material must have a complete equilibrium potential. The EOS is calibrated using the Gibbs free energy form. The Hydrostatic ThermoElastic Solid, Fried-Howard Gibbs, Wide-Ranging, the fitting form in Lee et al., and ideal gas EOS are derived, modified, or converted to the Gibbs free energy form. Reaction kinetics are enormously simplified by averaging thermodynamic properties obtained from RMD simulations. Reaction kinetics can be directly measured by binned RMD simulation results. The Maxwell-Stefan diffusion model with constant diffusion coefficients is used. The mesoscale continuum model for energetic materials is formulated from a zero-dimensional model called Constant Volume Thermal Explosion (CVTEX) to a one-dimensional model which includes viscosity, thermal conductivity, mass diffusion, etc. The model is compared to RMD simulation and/or experimental results. CVTEX is compared to a RMD simulation of the ignition of γ-phase RDX in Chapter 3. A scaled continuum formulation is used to analyze nano-sized aluminum slab combustion experiments in Chapter 4. Simulation results for the 1D continuum model are compared to an RMD simulation of deflagration in a HMX nano-slab on Chapter 5.","abstract_has_math":false,"creators":["Lee, Kibaek"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Theoretical & Applied Mechans","degree_department":null,"school":null,"contributors":["Stewart, Donald S.","Glumac, Nick","Lee, Tonghun","Chaudhuri, Santanu"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-08-23T19:51:54Z","date_published":"2019-08-23T19:51:54Z","updated_at":"2026-07-22T22:24:42Z","subjects":["numerical combustion","meso-scale","condensed phase material","energetic material","multi-component model","deflagration"],"languages":["en"],"rights":["Copyright 2019 Kibaek Lee. All rights reserved."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/104836","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Stewart, Donald S.","Glumac, Nick","Lee, Tonghun","Chaudhuri, Santanu"]},{"key":"dc:creator","label":"Author","values":["Lee, Kibaek"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-08-23T19:51:54Z","2019-04-18","2019-05"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Theoretical & Applied Mechans"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"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":["numerical combustion","meso-scale","condensed phase material","energetic material","multi-component model","deflagration"]}]},{"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 Kibaek Lee. All rights reserved."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/104836"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The aim of this thesis is to develop a framework for continuum multicomponent modeling of energetic materials with applications to condensed phase combustion at the meso-scale. The meso-scale is defined to be on tens nano-meters to hundreds microns where physically distinct features, including crystal grains, defects, interfaces, etc., are found in the scale. The modeling framework includes i) a continuum formulation that is based on Gibbs free energy called the Gibbs formulation, ii) a well-posed equation of state (EOS) for condensed-phase materials, iii) reaction rate calibration based on reactive molecular dynamics (RMD) simulation results, and iv) a choice of a diffusion model. In the Gibbs formulation, the stress tensor and the temperature are assumed to be in local equilibrium; chemical changes and phase changes, however, are not. The different phases of each material must have a complete equilibrium potential. The EOS is calibrated using the Gibbs free energy form. The Hydrostatic ThermoElastic Solid, Fried-Howard Gibbs, Wide-Ranging, the fitting form in Lee et al., and ideal gas EOS are derived, modified, or converted to the Gibbs free energy form. Reaction kinetics are enormously simplified by averaging thermodynamic properties obtained from RMD simulations. Reaction kinetics can be directly measured by binned RMD simulation results. The Maxwell-Stefan diffusion model with constant diffusion coefficients is used. The mesoscale continuum model for energetic materials is formulated from a zero-dimensional model called Constant Volume Thermal Explosion (CVTEX) to a one-dimensional model which includes viscosity, thermal conductivity, mass diffusion, etc. The model is compared to RMD simulation and/or experimental results. CVTEX is compared to a RMD simulation of the ignition of γ-phase RDX in Chapter 3. A scaled continuum formulation is used to analyze nano-sized aluminum slab combustion experiments in Chapter 4. Simulation results for the 1D continuum model are compared to an RMD simulation of deflagration in a HMX nano-slab on Chapter 5.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2019-08-22 without embargo terms","The student, Kibaek Lee, accepted the attached license on 2019-04-15 at 17:27.","The student, Kibaek Lee, submitted this Dissertation for approval on 2019-04-16 at 17:49.","This Dissertation was approved for publication on 2019-04-18 at 12:37.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13652 on 2019-08-22 at 14:43:48","Made available in DSpace on 2019-08-23T19:51:54Z (GMT). No. of bitstreams: 2 LEE-DISSERTATION-2019.pdf: 8963279 bytes, checksum: 15a7bc4bf7e2d11b79fb827a62b89493 (MD5) LICENSE.txt: 4207 bytes, checksum: 37cfab59f3c9fc8de7d853698632ac13 (MD5) Previous issue date: 2019-04-18"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Modeling and simulation of multi-component condensed phase combustion at the meso-scale"]}]}],"canonical_facts":{"dc:contributor":["Stewart, Donald S.","Glumac, Nick","Lee, Tonghun","Chaudhuri, Santanu"],"dc:creator":["Lee, Kibaek"],"dc:date":["2019-08-23T19:51:54Z","2019-04-18","2019-05"],"dc:description":["The aim of this thesis is to develop a framework for continuum multicomponent modeling of energetic materials with applications to condensed phase combustion at the meso-scale. The meso-scale is defined to be on tens nano-meters to hundreds microns where physically distinct features, including crystal grains, defects, interfaces, etc., are found in the scale. The modeling framework includes i) a continuum formulation that is based on Gibbs free energy called the Gibbs formulation, ii) a well-posed equation of state (EOS) for condensed-phase materials, iii) reaction rate calibration based on reactive molecular dynamics (RMD) simulation results, and iv) a choice of a diffusion model. In the Gibbs formulation, the stress tensor and the temperature are assumed to be in local equilibrium; chemical changes and phase changes, however, are not. The different phases of each material must have a complete equilibrium potential. The EOS is calibrated using the Gibbs free energy form. The Hydrostatic ThermoElastic Solid, Fried-Howard Gibbs, Wide-Ranging, the fitting form in Lee et al., and ideal gas EOS are derived, modified, or converted to the Gibbs free energy form. Reaction kinetics are enormously simplified by averaging thermodynamic properties obtained from RMD simulations. Reaction kinetics can be directly measured by binned RMD simulation results. The Maxwell-Stefan diffusion model with constant diffusion coefficients is used. The mesoscale continuum model for energetic materials is formulated from a zero-dimensional model called Constant Volume Thermal Explosion (CVTEX) to a one-dimensional model which includes viscosity, thermal conductivity, mass diffusion, etc. The model is compared to RMD simulation and/or experimental results. CVTEX is compared to a RMD simulation of the ignition of γ-phase RDX in Chapter 3. A scaled continuum formulation is used to analyze nano-sized aluminum slab combustion experiments in Chapter 4. Simulation results for the 1D continuum model are compared to an RMD simulation of deflagration in a HMX nano-slab on Chapter 5.","Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2019-08-22 without embargo terms","The student, Kibaek Lee, accepted the attached license on 2019-04-15 at 17:27.","The student, Kibaek Lee, submitted this Dissertation for approval on 2019-04-16 at 17:49.","This Dissertation was approved for publication on 2019-04-18 at 12:37.","DSpace SAF Submission Ingestion Package generated from Vireo submission #13652 on 2019-08-22 at 14:43:48","Made available in DSpace on 2019-08-23T19:51:54Z (GMT). No. of bitstreams: 2 LEE-DISSERTATION-2019.pdf: 8963279 bytes, checksum: 15a7bc4bf7e2d11b79fb827a62b89493 (MD5) LICENSE.txt: 4207 bytes, checksum: 37cfab59f3c9fc8de7d853698632ac13 (MD5) Previous issue date: 2019-04-18"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/104836"],"dc:language":["en"],"dc:rights":["Copyright 2019 Kibaek Lee. All rights reserved."],"dc:subject":["numerical combustion","meso-scale","condensed phase material","energetic material","multi-component model","deflagration"],"dc:title":["Modeling and simulation of multi-component condensed phase combustion at the meso-scale"],"dc:type":["text"],"thesis:degree_discipline":["Theoretical & Applied Mechans"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:42Z"}