Publications

Abstract not provided.

The flame structure corresponding to lean hydrogen–air premixed flames in intense sheared turbulence in the thin reaction zone regime is quantified from flame thickness and conditional scalar dissipation rate statistics, obtained from recent direct numerical simulation data of premixed temporally-evolving turbulent slot jet flames [1]. It is found that, on average, these sheared turbulent flames are thinner than their corresponding planar laminar flames. Extensive analysis is performed to identify the reason for this counter-intuitive thinning effect. The factors controlling the flame thickness are analyzed through two different routes i.e., the kinematic route, and the transport and chemical kinetics route. The kinematic route is examined by comparing the statistics of the normal strain rate due to fluid motion with the statistics of the normal strain rate due to varying flame displacement speed or self-propagation. It is found that while the fluid normal straining is positive and tends to separate iso-scalar surfaces, the dominating normal strain rate due to self-propagation is negative and tends to bring the iso-scalar surfaces closer resulting in overall thinning of the flame. The transport and chemical kinetics route is examined by studying the non-unity Lewis number effect on the premixed flames. The effects from the kinematic route are found to couple with the transport and chemical kinetics route. In addition, the intermittency of the conditional scalar dissipation rate is also examined. It is found to exhibit a unique non-monotonicity of the exponent of the stretched exponential function, conventionally used to describe probability density function tails of such variables. The non-monotonicity is attributed to the detailed chemical structure of hydrogen-air flames in which heat release occurs close to the unburnt reactants at near free-stream temperatures.

In the present work, a direct numerical simulation (DNS) of an experimental high Karlovitz number (Ka) CH4/air piloted premixed flame was analyzed to study the inner structure and the stabilization mechanism of the turbulent flame. A reduced chemical mechanism for premixed CH4/air combustion with NOx based on GRI-Mech3.0 was used, including 268 elementary reactions and 28 transported species. The evolution of the stretch factor, I0, indicates that the burning rate per unit flame surface area is considerably reduced in the near field and exhibits a minimum at x/D = 8. Downstream, the burning rate gradually increases. The stretch factor is different between different species, suggesting the quenching of some reactions but not others. Comparison between the turbulent flame and strained laminar flames indicates that certain aspects of the mean flame structure can be represented surprisingly well by flamelets if changes in boundary conditions are accounted for and the strain rate of the mean flow is employed; however, the thickening of the flame due to turbulence is not captured. The spatial development of displacement speeds is studied at higher Ka than previous DNS. In contrast to almost all previous studies, the mean displacement speed conditioned on the flame front is negative in the near field, and the dominant contribution to the displacement speed is normal diffusion with the reaction contribution being secondary. Further downstream, reaction overtakes normal diffusion, contributing to a positive displacement speed. The negative displacement speed in the near field implies that the flame front situates itself in the pilot region where the inner structure of the turbulent flame is affected significantly, and the flame stabilizes in balance with the inward flow. Notably, in the upstream region of the turbulent flame, the main reaction contributing to the production of OH, H+O2⇔O+OH (R35), is weak. Moreover, oxidation reactions, H2+OH⇔H+H2O (R79) and CO+OH⇔CO2+H (R94), are influenced by H2O and CO2 from the pilot and are completely quenched. Hence, the entire radical pool of OH, H and O is affected. However, the fuel consumption layer remains comparably active and generates heat, mainly via the reaction CH4+OH⇔CH3+H2O (R93).

A two-dimensional direct numerical simulation of the ignition at diesel engine-relevant conditions was performed at 40 atm and at 900 K ambient temperature using dimethyl ether (DME) as the fuel with a 30 species reduced chemical mechanism. At these conditions similar to diesel fuel DME exhibited two-stage ignition. The low-temperature chemistry analysis revealed a "spotty" first-stage autoignition in lean regions which transitions to a diffusively supported cool-flame and then propagates up the local mixture fraction gradient towards richer regions. The cool-flame speed was much faster than can be attributed to spatial gradients in first-stage ignition delay time in homogeneous reactors and it caused a shortening of the second-stage ignition delay times compared to a homogeneous reactor wherein the shortening became more pronounced at richer mixtures. Multiple high-temperature ignition kernels were noted over a range of rich mixtures that are much richer than the homogeneous most reactive mixture and most kernels formed much earlier than suggested by the homogeneous ignition delay time of the corresponding local mixture.

With the goal of providing a more detailed fundamental understanding of ignition processes in diesel engines, this study reports analysis of a direct numerical simulation (DNS) database. In the DNS, a pseudo turbulent mixing layer of dimethyl ether (DME) at 400 K and air at 900 K is simulated at a pressure of 40 atmospheres. At these conditions, DME exhibits a two-stage ignition and resides within the negative temperature coefficient (NTC) regime of ignition delay times, similar to diesel fuel. The analysis reveals a complex ignition process with several novel features. Autoignition occurs as a distributed, two-stage event. The high-temperature stage of ignition establishes edge flames that have a hybrid premixed/autoignition flame structure similar to that previously observed for lifted laminar flames at similar thermochemical conditions. A combustion mode analysis based on key radical species illustrates the multi-stage and multi-mode nature of the ignition process and highlights the substantial modelling challenge presented by diesel combustion.

Abstract not provided.

Dissipation spectra of velocity and reactive scalars—temperature and fuel mass fraction—in turbulent premixed flames are studied using direct numerical simulation data of a temporally evolving lean hydrogen-air premixed planar jet (PTJ) flame and a statistically stationary planar lean methane-air (SP) flame. The equivalence ratio in both cases was 0.7, the pressure 1 atm while the unburned temperature was 700 K for the hydrogen-air PTJ case and 300 K for methane-air SP case, resulting in data sets with a density ratio of 3 and 5, respectively. The turbulent Reynolds numbers for the cases ranged from 200 to 428.4, the Damköhler number from 3.1 to 29.1, and the Karlovitz number from 0.1 to 4.5. The dissipation spectra collapse when normalized by the respective Favre-averaged dissipation rates. However, the normalized dissipation spectra in all the cases deviate noticeably from those predicted by classical scaling laws for constant-density turbulent flows and bear a clear influence of the chemical reactions on the dissipative range of the energy cascade.

A three-dimensional direct numerical simulation (DNS) of a turbulent lifted dimethyl ether (DME) slot jet flame was performed at elevated pressure to study interactions between chemical reactions with low-temperature heat release (LTHR), negative temperature coefficient (NTC) reactions and shear generated turbulence in a jet in a heated coflow. By conditioning on mixture fraction, local reaction zones and local heat release rate, the turbulent flame is revealed to exhibit a "pentabrachial" structure that was observed for a laminar DME lifted flame [Krisman et al., (2015)]. The propagation characteristics of the stabilization and triple points are also investigated. Potential stabilization points, spatial locations characterized by preferred temperature and mixture fraction conditions, exhibit autoignition characteristics with large reaction rate and negligible molecular diffusion. The actual stabilization point which coincides with the most upstream samples from the pool of potential stabilization points fovr each spanwise location shows passive flame structure with large diffusion. The propagation speed along the stoichiometric surface near the triple point is compared with the asymptotic value obtained from theory [Ruetsch et al., (1995)]. At stoichiometric conditions, the asymptotic and averaged DNS values of flame displacement speed deviate by a factor of 1.7. However, accounting for the effect of low-temperature species on the local flame speed increase, these two values become comparable. This suggests that the two-stage ignition influences the triple point propagation speed through enhancement of the laminar flame speed in a configuration where abundant low-temperature products from the first stage, low-temperature ignition are transported to the lifted flame by the high-velocity jet.

This paper presents a statistical analysis of edge flames in a turbulent lifted flame using direct numerical simulation (DNS). To investigate the dynamics of edge flames, a theoretical framework describing the edge-flame propagation velocity as a function of propagation velocities of mixture-fraction and product-mass fraction iso-surfaces at the flame base is used. The correlations between these propagation velocities and several other variables are then studied, including iso-surface curvatures, iso-surface orientations, strain rates, scalar dissipation rate and gradients of product mass fraction. The contribution of these parameters to the overall behaviour of the edge flame is also investigated using conditional averaging on two-dimensional spatial locations at the flame base. The analysis reveals that the tangential and normal strain rates in addition to the curvatures and scalar dissipation rates have significant contributions to the overall behaviour of the edge flame. The elliptical motion of the flame base described in our earlier study [1] is extended to provide a clearer picture of how these various parameters affect the large fluctuations of edge-flame velocity observed at the flame base.

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The diffusive-thermal (D-T) instability of opposed nonpremixed tubular flames near extinction is investigated using two-dimensional (2-D) direct numerical simulations together with the linear stability analysis. Two different initial conditions (IC), i.e. the perturbed IC and the C-shaped IC are adopted to elucidate the effects of small and large amplitude disturbances on the formation of flame cells, similar to conditions found in linear stability analysis and experiments, respectively. The characteristics of the D-T instability of tubular flames are identified by a critical Damköhler number, DaC, at which the D-T instability first occurs and the corresponding number of flame cells for three different tubular flames with different flame radii. It is found that DaC predicted through linear stability analysis shows good agreement with that obtained from the 2-D simulations performed with two different ICs. The flame cell number, Ncell, from the 2-D simulations with the perturbed IC is also found to be equal to an integer close to the maximum wavenumber, kmax, obtained from the linear stability analysis. However, Ncell from the 2-D simulations with the C-shaped IC is smaller than kmax and Ncell found from the simulations with the perturbed IC. This is primarily because the strong reaction at the edges of the horseshoe-shaped cellular flame developed from the C-shaped IC is more likely to produce larger flame cells and reduce Ncell. It is also found that for cases with the C-shaped IC, once the cellular instability occurs, the number of flame cells remains constant until global extinction occurs by incomplete reaction manifested by small Da. It is also verified through the displacement speed, Sd, analysis that the two edges of the horseshoe-shaped cellular flame are stationary and therefore do not merge due to the diffusion-reaction balance at the edges. Moreover, large negative Sd is observed at the local extinction points while small positive or negative Sd features in the movement of flame cells as they adjust their location and size towards steady state.

Application resilience is a key challenge that has to be addressed to realize the exascale vision. Online recovery, even when it involves all processes, can dramatically reduce the overhead of failures as compared to the more traditional approach where the job is terminated and restarted from the last checkpoint. In this paper we explore how local recovery can be used for certain classes of applications to further reduce overheads due to resilience. Specifically we develop programming support and scalable runtime mechanisms to enable online and transparent local recovery for stencil-based parallel applications on current leadership class systems. We also show how multiple independent failures can be masked to effectively reduce the impact on the total time to solution. We integrate these mechanisms with the S3D combustion simulation, and experimentally demonstrate (using the Titan Cray-XK7 system at ORNL) the ability to tolerate high failure rates (i.e., node failures every 5 seconds) with low overhead while sustaining performance, at scales up to 262144 cores.

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Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. A new distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking over time, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate its efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. Our work greatly extends the usability of distance fields for demanding applications.

Post-Moore's law scaling is creating a disruptive shift in simulation workflows, as saving the entirety of raw data to persistent storage becomes expensive. We are moving away from a post-process centric data analysis paradigm towards a concurrent analysis framework, in which raw simulation data is processed as it is computed. Algorithms must adapt to machines with extreme concurrency, low communication bandwidth, and high memory latency, while operating within the time constraints prescribed by the simulation. Furthermore, in- put parameters are often data dependent and cannot always be prescribed. The study of sublinear algorithms is a recent development in theoretical computer science and discrete mathematics that has significant potential to provide solutions for these challenges. The approaches of sublinear algorithms address the fundamental mathematical problem of understanding global features of a data set using limited resources. These theoretical ideas align with practical challenges of in-situ and in-transit computation where vast amounts of data must be processed under severe communication and memory constraints. This report details key advancements made in applying sublinear algorithms in-situ to identify features of interest and to enable adaptive workflows over the course of a three year LDRD. Prior to this LDRD, there was no precedent in applying sublinear techniques to large-scale, physics based simulations. This project has definitively demonstrated their efficacy at mitigating high performance computing challenges and highlighted the rich potential for follow-on re- search opportunities in this space.

Direct numerical simulations of three-dimensional spatially-developing turbulent Bunsen flames were performed at three different turbulence intensities. The simulations were performed using a reduced methane-air chemical mechanism which was specifically tailored for the lean premixed conditions simulated here. A planar-jet turbulent Bunsen flame configuration was used in which turbulent preheated methane-air mixture at 0.7 equivalence ratio issued through a central jet and was surrounded by a hot laminar coflow of burned products. The turbulence characteristics at the jet inflow were selected such that combustion occured in the thin reaction zones (TRZ) regime. At the lowest turbulence intensity, the conditions fall on the boundary between the TRZ regime and the corrugated flamelet regime, and progressively moved further into the TRZ regime by increasing the turbulent intensity. The data from the three simulations was analyzed to understand the effect of turbulent stirring on the flame structure and thickness. Statistical analysis of the data showed that the thermal preheat layer of the flame was thickened due to the action of turbulence, but the reaction zone was not significantly affected. A global and local analysis of the burning velocity of the flame was performed to compare the different flames. Detailed statistical averages of the flame speed were also obtained to study the spatial dependence of displacement speed and its correlation to strain rate and curvature.

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A turbulent lifted slot-jet flame is studied using direct numerical simulation (DNS). A one-step chemistry model is employed with a mixture-fraction-dependent activation energy which can reproduce qualitatively the dependence of the laminar burning rate on the equivalence ratio that is typical of hydrocarbon fuels. The basic structure of the flame base is first examined and discussed in the context of earlier experimental studies of lifted flames. Several features previously observed in experiments are noted and clarified. Some other unobserved features are also noted. Comparison with previous DNS modelling of hydrogen flames reveals significant structural differences. The statistics of flow and relative edge-flame propagation velocity components conditioned on the leading edge locations are then examined. The results show that, on average, the streamwise flame propagation and streamwise flow balance, thus demonstrating that edge-flame propagation is the basic stabilisation mechanism. Fluctuations of the edge locations and net edge velocities are, however, significant. It is demonstrated that the edges tend to move in an essentially two-dimensional (2D) elliptical pattern (laterally outwards towards the oxidiser, then upstream, then inwards towards the fuel, then downstream again). It is proposed that this is due to the passage of large eddies, as outlined in Su et al. (Combust. Flame, vol. 144 (3), 2006, pp. 494-512). However, the mechanism is not entirely 2D, and out-of-plane motion is needed to explain how flames escape the high-velocity inner region of the jet. Finally, the time-averaged structure is examined. A budget of terms in the transport equation for the product mass fraction is used to understand the stabilisation from a time-averaged perspective. The result of this analysis is found to be consistent with the instantaneous perspective. The budget reveals a fundamentally 2D structure, involving transport in both the streamwise and transverse directions, as opposed to possible mechanisms involving a dominance of either one direction of transport. It features upstream transport balanced by entrainment into richer conditions, while on the rich side, upstream turbulent transport and entrainment from leaner conditions balance the streamwise convection.

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Application resilience is a key challenge that must be ad-dressed in order to realize the exascale vision. Previous work has shown that online recovery, even when done in a global manner (i.e., involving all processes), can dramatically re-duce the overhead of failures when compared to the more traditional approach of terminating the job and restarting it from the last stored checkpoint. In this paper we suggest going one step further, and explore how local recovery can be used for certain classes of applications to reduce the over-heads due to failures. Specifically we study the feasibility of local recovery for stencil-based parallel applications and we show how multiple independent failures can be masked to effectively reduce the impact on the total time to solution.

Abstract not provided.