The effect of concentration gradients on deflagration-to-detonation transition in a rectangular channel with and without obstructions – A numerical study

Explosions in homogeneous reactive mixtures have been widely studied both experimentally and numerically. However, in accident scenarios, mixtures are usually inhomogeneous due to the localized nature of most fuel releases, buoyancy effects and the finite time between release and ignition. It is imperative to determine whether mixture inhomogeneity can increase the explosion hazard beyond what is known for homogeneous mixtures. The present numerical investigation aims to study flame acceleration and transition to detonation in homogeneous and inhomogeneous hydrogen-air mixtures with two different average hydrogen concentrations in a horizontal rectangular channel. A density-based solver was implemented within the OpenFOAM CFD toolbox. The Harten–Lax–van Leer–Contact (HLLC) scheme was used for accurate shock capturing. A high-resolution grid is provided by using adaptive mesh refinement, which leads to 30 grid points per half reaction length (HRL). In agreement with previous experimental results, it is found that transverse concentration gradients can either strengthen or weaken flame acceleration, depending on average hydrogen concentration and channel obstruction. Comparing experiments and simulations, the paper analyses flame speed and pressure histories, identifies locations of detonation onset, and interprets the effects of concentration gradients.     

Numerical investigation of the mechanism behind the deflagration to detonation transition in homogeneous and inhomogeneous mixtures of H2-air in an obstructed channel

The accidental release of hydrogen into enclosures can result in a flammable mixture with concentration gradients and possible deflagration-to-detonation transition (DDT). This numerical study aims to investigate the effect of obstacle spacing and mixture concentration on the DDT in a homogeneous and inhomogeneous hydrogen-air mixture. The paper focuses on the mechanisms behind the DDT in two mixtures with an average hydrogen concentration of 15% and 30%. Unlike the near-stoichiometric mixture, in the lean mixture, DDT only occurs in the inhomogeneous mixture. Depending on obstacle spacing, three different regimes of DDT were observed in the near-stoichiometric inhomogeneous mixture: i) Detonation was ignited when a strong Mach stem formed and propagated between the obstacles; ii) two explosion centers appeared when incident shock and Mach stem reflected from upper and lower obstacles, respectively; iii) Mach stem did not form but DDT occurred behind the flame front at the top of the obstacle.     

Effect of solid obstacle distribution on flame acceleration and DDT in obstructed channels filled with hydrogen-air mixture

Ensuring hydrogen safety has become of great significance nowadays, whose leakage can possible result in the deflagration to detonation (DDT). The numerical study aims to explore the effect of solid obstacle distribution on the DDT in a homogeneous hydrogen-air mixture. Results show that the detonation initiation process can be classified into two types: i) local spherical detonation caused by the coupling of flame surface and high-pressure region; ii) detonation triggered by the interaction between the upper wall and multiple compression waves in front of the flame. Also, this study finds that the flame acceleration (FA) experiences two periodic “acceleration-deceleration” processes before the detonation initiation, and the initiation distance and time are the shortest when the obstacles are symmetrically distributed. Further, the higher the unilateral blockage ratio, the more unfavorable DDT occurs. The present results highlight the effect of different solid obstacle distribution patterns on the FA and DDT process.     

Numerical simulation and validation of flame acceleration and DDT in hydrogen air mixtures

Combustion of hydrogen can take place in different modes such as laminar flames, slow and fast deflagrations and detonations. As these modes have widely varying propagation mechanisms, modeling the transition from one to the other presents a challenging task. This involves implementation of different sub-models and methods for turbulence-chemistry interaction, flame acceleration and shock propagation. In the present work, a unified numerical framework based on OpenFOAM has been evolved to simulate such phenomena with a specific emphasis on the Deflagration to Detonation Transition (DDT) in hydrogen-air mixtures. The approach is primarily based on the transport equation for the reaction progress variable. Different sub-models have been implemented to capture turbulence chemistry interaction and heat release due to autoignition. The choice of sub-models has been decided based on its applicability to lean hydrogen mixtures at high pressures and is relevant in the context of the present study. Simulations have been carried out in a two dimensional rectangular channel based on the GraVent experimental facility. Numerical results obtained from the simulations have been validated with the experimental data. Specific focus has been placed on identifying the flame propagation mechanisms in smooth and obstructed channels with stratified initial distribution. In a smooth channel with stratified distribution, it is observed that the flame surface area increases along the propagation direction, thereby enhancing the energy release rate and is identified to be the key parameter leading to strong flame acceleration. When obstacles are introduced, the increase in burning rate due to turbulence induced by the obstacles is partly negated by the hindrance to the unburned gases feeding the flame. The net effect of these competing factors leads to higher flame acceleration and propagation mechanism is identified to be in the fast deflagration regime. Further analysis shows that several pressure pulses and shock complexes are formed in the obstacle section. The ensuing decoupled shock-flame interaction augments the flame speed until the flame coalesces with a strong shock ahead of it and propagates as a single unit. At this point, a sharp increase in propagation speed is observed thus completing the DDT process. Subsequent propagation takes place at a uniform speed into the unburned mixture.     

Numerical simulation of flame acceleration and deflagration to detonation transition in hydrogen-air mixture

A numerical approach has been developed to simulate flame acceleration and deflagration to detonation transition in hydrogen-air mixture. Fully compressible, multidimensional, transient, reactive Navier–Stokes equations are solved with a chemical reaction mechanism which is tuned to simulate different stages of flame propagation and acceleration from a laminar flame to a turbulent flame and subsequent transition from deflagration to detonation. Since the numerical approach must simulate both deflagrations and detonations correctly, it is initially tested to verify the accuracy of the predicted flame temperature and velocity as well as detonation pressure, velocity and cell size. The model is then used to simulate flame acceleration (FA) and transition from deflagration to detonation (DDT) in a 2-D rectangular channel with 0.08 m height and 2 m length which is filled with obstacles to reproduce the experimental results of Teodorczyk et al.The simulations are carried out using two different initial ignition strengths to investigate the effects and the results are evaluated against the observations and measurements of Teodorczyk et al.     

Fundamental study on accidental explosion behavior of hydrogen-air mixtures in an open space

In this study, the flame propagation behavior and the intensity of the blast wave by an accidental explosion of a hydrogen-air mixture in an open space were measured simultaneously using the soap bubble method. The results show that the flame in lean hydrogen-air mixtures propagated by spontaneous flame instabilities. The flame in rich hydrogen-air mixtures propagated smoothly in the early stage, and was intensively wrinkled and accelerated in the later stage by different type of instabilities. The flame wrinkling in the later stage of rich hydrogen flame is generated when the flame approaches the non-uniformity transition region of concentration distribution. The intensity of the blast wave of hydrogen/air mixtures is strongly affected by the acceleration of the flame propagation by these spontaneous flame disturbances.     

Effects of obstacle layout and blockage ratio on flame acceleration and DDT in hydrogen-air mixture in a channel with an array of obstacles

Numerical simulations were performed to study flame acceleration and deflagration-to-detonation transition (DDT) in hydrogen-air mixture in a channel with a two-dimensional array of cylindrical obstacles. A high-order numerical algorithm with adaptive mesh refinement was applied to solve reactive Navier-Stokes equations. The effect of obstacle layout was examined by considering three layouts at a fixed blockage ratio of 0.5: staggered, inline-concentrated, and inline-scattered. Three blockage ratios, 0.33, 0.5, and 0.67, were used for the case of staggered obstacles to explore the influence of blockage ratio. The results show that both obstacle layout and blockage ratio have significant effects on flame acceleration and DDT occurrence, although the basic mechanism of detonation initiation is consistent for all the cases involving shock focusing. In the staggered case, the head-on collisions of flame and pressure waves with obstacles greatly promote the growth of flame surface area and thus lead to the fastest flame acceleration and shortest detonation onset time. In the inline-concentrated case, flame propagates slower than that in the staggered case due to smaller flame surface area. However, compared to the zigzag path in the staggered case, the straight passages parallel to flame propagation direction in the inline-concentrated case are more conducive to producing strong shock focusing and thus result in the shortest DDT distance. In the inline-scattered case, the straight passage along the centerline of channel facilitates the early acceleration of flame, but it has the slowest flame propagation in lateral directions and thereby the longest DDT time and distance. For the staggered obstacles at different blockage ratios, flame acceleration rate increases with increasing blockage ratio. The occurrence of DDT is hindered by the most congested obstacles, because the shock focusing is insufficiently strong to initiate detonation after passing through the excessively narrow gaps.     

PIV-measurements of reactant flow in hydrogen-air explosions

The paper present the work on PIV-measurements of reactant flow velocity in front of propagating flames in hydrogen-air explosions. The experiments was performed with hydrogen-air mixture at atmospheric pressure and room temperature. The experimental rig was a square channel with 45 × 20 mm² cross section, 300 mm long with a single cylindrical obstacle of blockage ratio 1/3. The equipment used for the PIV-measurements was a Firefly diode laser from Oxford lasers, Photron SA-Z high-speed camera and a particle seeder producing 1 μm droplets of water. The gas concentrations used in the experiments was 14 and 17 vol% hydrogen in air. The resulting explosion can be characterized as slow since the maximum flow velocity of the reactants was 13 m/s in the 14% mixture and 23 m/s in the 17% mixture. The maximum flow velocities was measured during the flame-vortex interaction and at two obstacle diameters behind the obstacle. The flame-vortex interaction contributed to the flame acceleration by increasing the overall reaction rate and the flow velocity. The flame area as a function of position is the same for both concentrations as the flame passes the obstacle.     

Numerical modelling of vented lean hydrogen deflagations in an ISO container

Hydrogen process equipment are often housed in 20-foot or 40-foot container either be at refueling stations or at the portable standalone power generation units. Shipping Container provide an easy to install, cost effective, all weather protective containment. Hydrogen has unique physical properties, it can quickly form an ignitable cloud for any accidental release or leakages in air, due to its wide flammability limits. Identifying the hazards associated with these kind of container applications are very crucial for design and safe operation of the container hydrogen installations. Recently both numerical studies and experiment have been performed to ascertain the level of hazards and its possible mitigation methods for hydrogen applications. This paper presents the numerical modelling and the simulations performed using the HyFOAM CFD solver for vented deflagrations processes. HyFOAM solver is developed in-house using the opensource CFD toolkit OpenFOAM libraries. The turbulent flame deflagrations are modelled using the flame wrinkling combustion model. This combustion model is further improved to account for flame instabilities dominant role in vented lean hydrogen-air mixtures deflagrations. The 20-foot ISO containers of dimensions 20′ × 8′ × 8′.6″ filled with homogeneous mixture of hydrogen-air at different concentration, with and without model obstacles are considered for numerical simulations. The numerical predictions are first validated against the recent experiments carried out by Gexcon as part of the HySEA project supported by the Fuel Cells and Hydrogen 2 Joint Undertaking (FCH 2 JU) under the Horizon 2020 Framework Programme for Research and Innovation. The effects of congestion within the containers on the generated overpressures are investigated. The preliminary CFD predictions indicated that the container walls deflections are having considerable effect on the trends of generated overpressures, especially the peak negative pressure generated within the container is overestimated. Hence to account for the container wall deflections, the fluid structure interactions (FSI) are also included in the numerical modelling. The final numerical predictions are presented with and without the FSI. The FSI modelling considerably improved the numerical prediction and resulted in better match of overpressure trends with the experimental results.     

Lean hydrogen-air premixed flame with heat loss

In this paper results of large-scale experiments and numerical simulations of premixed lean hydrogen-air spherical flame propagation with and without high heat losses are presented. Experiments were carried out in a cylindrical volume of 4.5 m³ covered with thin polyethylene film. The heat loss surface is a 50 mm layer of steel wool. Analysis of heat loss effect on combustion products expansion and flame surface density is done. The combination of these parameters governs the manner in which the flame accelerates. It is shown that the loss of heat released at the combustion can significantly reduce the speed of flame propagation and suppress the acceleration of the flame front. Comparison of experimental results and numerical simulations are presented. The subject and results of the study are of critical importance for the industrial explosion safety and may be applied in the areas of internal combustion engines and detonation suppression devices.     

Influence of longitudinal obstacle spacing on the deflagration-to-detonation transition through a bank of obstacles in a hydrogen-air mixture

Flame acceleration and deflagration-to-detonation transition (DDT) in a channel containing an array of staggered cylindrical obstacles and a stoichiometric hydrogen-air mixture were studied by solving the fully-compressible reactive Navier-Stokes equations using a high-order numerical algorithm and adaptive mesh refinement. Four different longitudinal spacings (ls) of the neighboring obstacle rows (i.e., ls = 15.28, 19.1, 25.4, and 38.2 mm, corresponding to 1.2, 1.5, 2 and 3 times of obstacle diameter, respectively) were used to examine the effect of obstacle spacing on flame acceleration and DDT. The results show that the main mechanisms of flame acceleration and transition to detonation in all the cases studied are consistent. While the flame acceleration is caused by the growth of flame surface area in the initial stage, it is governed by shock-flame interactions in the later stage when shock waves are generated. The focusing of strong shocks at flame front is responsible for the initiation of detonation. It was found that the flame propagation speed and the DDT run-up distance and time are highly dependent on ls. Specifically, the flame acceleration declines as ls increases, since a larger ls leads to less disturbance of flow by obstacles per unit channel length. For detonation initiation, both the run-up distance and time increase with the increase of ls. It is interesting to note that the DDT distance and time increase significantly as ls increases from 19.1 mm to 25.4 mm. This is related to the slowdown of the increase rate of energy release over a period before DDT occurs under large ls condition, because every time the flame passes over an obstacle row the shock-flame interaction is delayed and numerous isolated pockets of unburned gas material are formed.     

Effect of concentration,obstacles, and ignition location on the explosion overpressure of hydrogen-air in a closed-vessel

The report deals with the investigation of explosion safety parameters of hydrogen-air mixtures in a 17.17 L cylindrical closed-vessel with different concentrations, obstacles, and ignition locations. The experimental data including the maximum explosion pressure, laminar burning velocity, and corresponding flame radius were confirmed by using GASEQ code and theoretical calculation, respectively. The report shows the orifice plate reduced the maximum explosion pressure of the low-concentration hydrogen (φ＜20% v/v), while the maximum explosion pressure of high-concentration hydrogen (φ＞20% v/v) was increased, and the oscillation of the explosion pressure in the closed-vessel was obvious. The effect of the ignition location on the maximum explosion pressure was related to the interaction between the flame instability and the orifice plate for the φ = 30% v/v hydrogen-air mixture.     

Minimum ignition energy of hydrogen-air mixtures at ambient and cryogenic temperatures

The ignition and combustion of hydrogen in air is considered more hazardous compared to other fuels due to the lower minimum ignition energy (MIE) and the wider flammability range. Spark discharge is the most common type of electrostatic ignition hazard. There is a need in validated safety engineering tools to accurately calculate MIE in a wide range of temperatures from atmospheric to cryogenic which are characteristic for hydrogen systems and infrastructure. Current MIE assessment methodologies rely on the availability of experimental data on quenching distance and/or laminar burning velocity and thus are mostly empirical correlations. This prevents their application beyond the limited number of experimental data, i.e. to arbitrary composition of the hydrogen-air mixture at arbitrary temperatures including cryogenic. This work aims at the development of a model able to accurately predict MIE for hydrogen-air mixtures with arbitrary initial composition and temperature. Cantera and Chemkin software are used to calculate the properties and unstretched laminar burning velocity of hydrogen-air mixtures. The flame thickness is found to well represent the critical flame kernel in the suggested model. The model is validated against experimental data on MIE for mixtures at ambient and cryogenic (down to 123 K) temperatures. Results show that the effect of flame stretch and preferential diffusion shall be considered to accurately predict MIE for lean hydrogen-air mixtures, which was not possible for previous models.     

Hydrogen–oxygen flame acceleration and deflagration-to-detonation transition in three-dimensional rectangular channels with no-slip walls

Hydrogen–oxygen flame acceleration and the transition from deflagration to detonation (DDT) in channels with no-slip walls are studied using high resolution simulations of 3D reactive Navier–Stokes equations, including the effects of viscosity, thermal conduction, molecular diffusion, real equation of state and detailed (reduced) chemical reaction mechanism. The acceleration of the flame propagating from the closed end of a channel, which is a key factor for understanding of the mechanism of DDT, is thoroughly studied. The three dimensional modeling of the flame acceleration and DDT in a semi-closed rectangular channel with cross section 10 × 10 mm and length 250 mm confirms validity of the mechanism of deflagration-to-detonation transition, which was proposed earlier theoretically and verified using 2D simulations. We show that 3D model contrary to 2D models allows to understand clearly the meaning of schlieren photos obtained in experimental studies. The “numerical schlieren” and “numerical shadowgraph” obtained using 3D calculations clarify the meaning of the experimental schlieren and shadow photos and some earlier misinterpretations of experimental data.     

Numerical study of vented hydrogen explosions in a small scale obstructed chamber

There is a growing need to understand and estimate the explosion hazards associated with hydrogen storage and utilisation. This paper presents a comprehensive numerical study on the explosion characteristics of a lean hydrogen-air mixture in a small-scale obstructed vented chamber. The large eddy simulation (LES) technique is employed to study the highly unsteady turbulence-driven explosion when the flame propagates past successive obstructions. A dynamic flame surface density (DFSD) model is applied to the filtered chemical source term in the LES to account for the progressive wrinkling of the deflagrating flame. The driving mechanism of pressure rise and the underlying physics of flame-obstacle interactions are illustrated using the detailed LES results. The paper considers 11 individual flow experimental configurations of various obstacle number, size and location. They are further classified into six groups to investigate the influence of the level of blockage and the separation distance between adjacent obstructions. Critical safety-related parameters including the maximum overpressure and its incidence time are analysed. A comparison with propane is also made to highlight the substantial overpressure and flame acceleration of hydrogen deflagrations. Satisfactory agreements have been obtained between the LES and the experimental data, and this confirms the capability of the developed computational models in capturing essential explosion features and information for the study of vented hydrogen explosions.     

Outward propagation velocity and acceleration characteristics in hydrogen-air deflagration

Propagation characteristics of hydrogen-air deflagration need to be understood for an accurate risk assessment. Especially, flame propagation velocity is one of the most important factors. Propagation velocity of outwardly propagating flame has been estimated from burning velocity of a flat flame considering influence of thermal expansion at a flame front; however, this conventional method is not enough to estimate an actual propagation velocity because flame propagation is accelerated owing to cellular flame front caused by intrinsic instability in hydrogen-air deflagration. Therefore, it is important to understand the dynamic propagation characteristics of hydrogen-air deflagration. We performed explosion tests in a closed chamber which has 300 mm diameter windows and observed flame propagation phenomena by using Schlieren photography. In the explosion experiments, hydrogen-air mixtures were ignited at atmospheric pressure and room temperature and in the range of equivalence ratio from 0.2 to 1.0. Analyzing the obtained Schlieren images, flame radius and flame propagation velocity were measured. As the result, cellular flame fronts formed and flame propagations of hydrogen–air mixture were accelerated at the all equivalence ratios. In the case of equivalent ratio φ = 0.2, a flame floated up and could not propagate downward because the influence of buoyancy exceeded a laminar burning velocity. Based upon these propagation characteristics, a favorable estimation method of flame propagation velocity including influence of flame acceleration was proposed. Moreover, the influence of intrinsic instability on propagation characteristics was elucidated.     

Origins of the deflagration-to-detonation transition in gas-phase combustion

This paper summarizes a 10-year theoretical and numerical effort to understand the deflagration-to-detonation transition (DDT). To simulate DDT from first principles, it is necessary to resolve the relevant scales ranging from the size of the system to the flame thickness, a range that can cover up to 12 orders of magnitude in real systems. This computational challenge resulted in the development of numerical algorithms for solving coupled partial and ordinary differential equations and a new method for adaptive mesh refinement to deal with multiscale phenomena. Insight into how, when, and where DDT occurs was obtained by analyzing a series of multidimensional numerical simulations of laboratory experiments designed to create a turbulent flame through a series of shock–flame interactions. The simulations showed that these interactions are important for creating the conditions in which DDT can occur. Flames enhance the strength of shocks passing through a turbulent flame brush and generate new shocks. In turn, shock interactions with flames create and drive the turbulence in flames. The turbulent flame itself does not undergo a transition, but it creates conditions in nearby unreacted material that lead to ignition centers, or “hot spots,” which can then produce a detonation through the Zeldovich gradient mechanism involving gradients of reactivity. Obstacles and boundary layers, through their interactions with shocks and flames, help to create environments in which hot spots can develop. Other scenarios producing reactivity gradients that can lead to detonations include flame–flame interactions, turbulent mixing of hot products with reactant gases, and direct shock ignition. Major unresolved questions concern the properties of nonequilibrium, shock-driven turbulence, stochastic properties of ignition events, and the possibility of unconfined DDT.     

Simulating vented hydrogen deflagrations: Improved modelling in the CFD tool FLACS-hydrogen

This paper describes validation of the computational fluid dynamics tool FLACS-Hydrogen. The validation study focuses on concentration and pressure data from vented deflagration experiments performed in 20-foot shipping containers as part of the project Improving hydrogen safety for energy applications through pre-normative research on vented deflagrations (HySEA), funded by the Fuel Cells and Hydrogen 2 Joint Undertaking (FCH 2 JU). The paper presents results for tests involving inhomogeneous hydrogen-air clouds generated from realistic releases performed during the HySEA project. For both experiments and simulations, the peak overpressures obtained for the stratified mixtures are higher than those measured for lean homogeneous mixtures with the same amount of hydrogen. Using an in-house version of FLACS-Hydrogen with the numerical solver Flacs3 and improved physics models results in significantly improved predictions of the peak overpressures, compared to the predictions by the standard Flacs2 solver. The paper includes suggestions for further improvements to the model system.     

Effects of congestion and confining walls on turbulent deflagrations in a hydrogen storage facility-part 2: Numerical study

Safety studies for hydrogen retail stations involve identification of possible accidental scenarios, modelling of consequences and measures to mitigate associated hazards with it. Accidental release of hydrogen during its handling and storage can lead to formation of ignitable mixture in a very short time. Ignition of such a mixture can lead to generation of overpressure affecting structure and people. Understanding of the possible overpressures generated is critical in designing the system safe from explosion hazards. In the present study, the worst-case scenario where high-pressure hydrogen storage cylinders are enveloped by a premixed hydrogen-air cloud is numerically simulated. The computational domain mimics the setup for premixed hydrogen cloud in a mock hydrogen cylinder storage congestion environment experimentally studied by Shirvill et al. [1]. Large Eddy Simulations (LES) are performed using OpenFOAM CFD toolbox solver. The Flame Surface Wrinkling Model in LES context is used for modelling deflagrations [2]. Numerical simulation results are compared against experiments. Simulations are able to predict experimental flame arrival and overpressure reasonably well. The effects of ignition location, congestion and confining walls on the turbulent deflagrations in particular on explosion overpressure are discussed. It was concluded that explosion overpressure increases with increase in confinement.     

Experimental investigation of cell generation in an expanding spherical hydrogen-air flame front

This paper reports on the cellular structure formation on the front of a spherically expanding hydrogen-air flame. The hydrogen-air mixture was considered with hydrogen concentration in experiments from 10 to 50 vol%. This paper aims to analyze cell cascade formation, which occurs due to diffusional-thermal and hydrodynamics instabilities. Using experimentally obtained schlieren images, the flame front radius as the function of an angle was obtained. The cell amplitude dependencies on the normalized time were also analyzed. The values corresponding to cell splitting were obtained by the discrete Fourier transform method. The cell split criterion, which allows taking into account the known instability mechanisms, was formulated.