Hazard Assessment of Large-Scale Releases of Combustible Chemicals Greg Jackson and Arnaud Trouvé University of Maryland, College Park e-mail contact: gsjackso@eng.umd.edu Tom McGrath & Bill Hinckley NSWC – Indian Head Division CECD Overview Meeting May 14, 2007

Formation, Ignition, and Combustion of Fuel Vapor Clouds Ultra -lean Ultra-rich Air Fuel Flammable Ultra -lean -rich Air Fuel Ultra-lean Air Fuel Air Fuel Ignition Fuel Ultra -lean Ultra-rich Air Fuel Flammable Ultra -lean -rich Air Fuel Fuel + Air Air Basic scenario: Accidental release of gaseous fuel in ambient air Turbulent mixing of fuel and air (delayed ignition) Formation of a large ultra-rich cloud Formation of a large flammable cloud Safe dispersion Ignition (in flammable region of vapor cloud) Air Fuel Diffusion Flame Fuel Premixed Flame Combustion Explosion: detonation (blast) Flash fire: deflagration (no blast) Fireball: diffusion flame

Advanced Modeling Approach Start to finish modeling of release, dispersion, and explosion or fire of large scale chemical release requires multiple physical models Spill modeling not yet implemented although explored Dispersion requires convective/diffusive modeling Detonation requires convective/reactive modeling with shock capturing Deflagration requires convective/diffusive/reactive models Approach to integrate/modify existing codes Dispersion: Fire Dynamic Simulator (FDS) developed by NIST Detonation: GEMINI by NSWC IHDIV and enhanced Enhanced by McGrath et al. to support gas-phase reactions/detonations Deflagration: Fire Dynamic Simulator (FDS) by NIST Enhanced by Trouvé et al. for premixed and partially premixed combustion Structural Response: In-house development of UMCP based on existing pressure-impulse techniques Experiments in attempt to validate submodels

Detonation – Large Scale Model Testing Propane Vapor Release Pressure contours plotted at selected times during event Detonation wave travels through fuel/air dispersion and continues to propagate as a blast wave Blast reflects off target structure Detonation fails to consume all fuel present in domain Fuel mass fraction plotted at final simulation time Significant portions exist outside of detonability limits and do not react Remaining fuel may burn as a large fireball upon mixing with air

Dispersion – Simulation of Large Scale LNG Spill Vaporization CH4 mole fractions Simulation of LNG spill 1.0 m/s crosswind over 10 m high ship 30 X 30 m LNG spill downstream of ship Constant heat transfer coefficient (155 W/m2*K) Fuel remains along surface but flammable regions rise well off surface Structure of dispersion shows buoyant plumes but hesitancy to interpret this as physically realistic Temperature remains cold in fuel rich regions Risk of large-scale fire possible but likely not flash fire due to strong gradients of fuel concentration. pool location ~ flammability region Gas Temperature (°C) pool location

Dispersion – Flammable Mass as a Function of Wind Speed Simulation of LNG spill vaporization downstream of a structure similar to a ship show that flammable mass created decreases with winds over the structure > 1 m/s. Results like this make a strong statement on hazard assessment. 300 250 200 Flammable mass (kg) 150 100 Uwind = 0.5 m/s 50 Uwind = 1.0 m/s Uwind = 2.0 m/s 100 200 300 400 500 Time fom initial vaporization (s)

Large Eddy Simulations for Formation, Ignition, and Transient Combustion of Fuel Vapor Clouds: Arnaud Trouvé – University of Maryland Trouvé et al. have been developing sub-grid models that can couple turbulent premixed flame ignition and transition to partially premixed and fully non-premixed turbulent combustion. This capability is absolutely critical for large-scale fire hazard modeling where large chemical releases must be initially ignited as premixed mixtures and may likely transition over to a non-premixed steady fire scenario.

Enhanced FDS Combustion Models – Premixed Flames for ignition and deflagration propagation Premixed combustion models added to FDS to capture deflagration propagation as well as cloud ignition processes Combustion model based on governing equations for the LES-filtered progress variable c: (Boger et al., Proc. Combust. Inst. 1998; Boger & Veynante, 2000) Variations of laminar flame speed with mixture strength are described using a presumed polynomial function of fuel properties including flammability limits Flammable domain Unburnt Reactants Burnt Products Turbulent Flame Front

Coupled Combustion Models in Turbulent Flame Simulations Model problem: ignition of a fuel vapor cloud in a sealed compartment Uniform mesh (160×160×120) = 3,072,000

Coupled Combustion Models in Turbulent Flame Simulations Location and structure of premixed and non-premixed flames at t = 2.5 s Initiation of partially-premixed combustion Premixed Non-premixed Buoyant puff (vertical spread) Expanding flame kernel (horizontal spread)

Coupled Combustion Models in Turbulent Flame Simulations Location and structure of premixed and non-premixed flames at t = 3 s Partially-premixed combustion Premixed Non-premixed Buoyant puff impinging on ceiling wall

Coupled Combustion Models in Turbulent Flame Simulations Time variations of global heat release rate of mixed premixed/diffusion flame ignition diffusion burning partially- premixed combustion short time dynamics

Activities Going Forward Continued efforts to seek further support Meeting May 10, 2007 with ONI, DOE, FERC, and Coast Guard Ongoing discussions (led by Bob Kavetsky) with DHS Other efforts including collaborations with NIST Further improvements to deflagration modeling in FDS Improved radiation modeling for coupling heat feedback to vaporization (Jackson) Testing of code to evaluate models ability to capture large-scale premixed to diffusion flame transitions (Trouvé) Further improvements to detonation modeling in Gemini Implementation of multi-phase detonations to evaluate high explosive threats as well as initial conditions of fuel vapor blasts (McGrath / Jackson) Efforts to establish dedicated computational facility at UMD for this project