Modeling and simulation of multi-component condensed phase combustion at the meso-scale

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Theoretical & Applied Mechans

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2019

Author dc:creator

• Lee, Kibaek

Contributors dc:contributor

• Stewart, Donald S.
• Glumac, Nick
• Lee, Tonghun
• Chaudhuri, Santanu

• numerical combustion
• meso-scale
• condensed phase material
• energetic material
• multi-component model
• deflagration

Statement dc:rights

• Copyright 2019 Kibaek Lee. All rights reserved.

Language dc:language

en

Handle dc:identifier

http://hdl.handle.net/2142/104836

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/104836