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DOE OSTI2021

WLCG Token Usage and Discovery

Since 2017, the Worldwide LHC Computing Grid (WLCG) has been working towards enabling token based authentication and authorisation throughout its entire middleware stack. Following the publication of the WLCG Common JSON Web Token (JWT) Schema v1.0 [1] in 2019, middleware developers have been able to enhance their services to consume and validate the JWT-based [2] OAuth2.0 [3] tokens and process the authorization information they convey. Complex scenarios, involving multiple delegation steps and command line flows, are a key challenge to be addressed in order for the system to be fully operational. This paper expands on the anticipated token based workflows, with a particular focus on local storage of tokens and their discovery by services. The authors include a walk-through of this token flow in the RUCIO managed data-transfer scenario, including delegation to FTS and authorised access to storage elements. Next steps are presented, including the current target of submitting production jobs authorised by Tokens within 2021.

Bockelman, Brian↗

NASA NTRS1994

Preconditioned conjugate gradient methods for the Navier-Stokes equations

A preconditioned Krylov subspace method (GMRES) is used to solve the linear systems of equations formed at each time-integration step of the unsteady, two-dimensional, compressible Navier-Stokes equations of fluid flow. The Navier-Stokes equations are cast in an implicit, upwind finite-volume, flux-split formulation. Several preconditioning techniques are investigated to enhance the efficiency and convergence rate of the implicit solver based on the GMRES algorithm. The superiority of the new solver is established by comparisons with a conventional implicit solver, namely line Gauss-Seidel relaxation (LGSR). Computational test results for low-speed (incompressible flow over a backward-facing step at Mach 0.1), transonic flow (trailing edge flow in a transonic turbine cascade), and hypersonic flow (shock-on-shock interactions on a cylindrical leading edge at Mach 6.0) are presented. For the Mach 0.1 case, overall speedup factors of up to 17 (in terms of time-steps) and 15 (in terms of CPU time on a CRAY-YMP/8) are found in favor of the preconditioned GMRES solver, when compared with the LGSR solver. The corresponding speedup factors for the transonic flow case are 17 and 23, respectively. The hypersonic flow case shows slightly lower speedup factors of 9 and 13, respectively. The study of preconditioners conducted in this research reveals that a new LUSGS-type preconditioner is much more efficient than a conventional incomplete LU-type preconditioner.

Ajmani, Kumud↗

NASA NTRS1995

Some Developments of the Equilibrium Particle Simulation Method for the Direct Simulation of Compressible Flows

The direct simulation Monte Carlo (DSMC) method is the established technique for the simulation of rarefied gas flows. In some flows of engineering interest, such as occur for aero-braking spacecraft in the upper atmosphere, DSMC can become prohibitively expensive in CPU time because some regions of the flow, particularly on the windward side of blunt bodies, become collision dominated. As an alternative to using a hybrid DSMC and continuum gas solver (Euler or Navier-Stokes solver) this work is aimed at making the particle simulation method efficient in the high density regions of the flow. A high density, infinite collision rate limit of DSMC, the Equilibrium Particle Simulation method (EPSM) was proposed some 15 years ago. EPSM is developed here for the flow of a gas consisting of many different species of molecules and is shown to be computationally efficient (compared to DSMC) for high collision rate flows. It thus offers great potential as part of a hybrid DSMC/EPSM code which could handle flows in the transition regime between rarefied gas flows and fully continuum flows. As a first step towards this goal a pure EPSM code is described. The next step of combining DSMC and EPSM is not attempted here but should be straightforward. EPSM and DSMC are applied to Taylor-Couette flow with Kn = 0.02 and 0.0133 and S(omega) = 3). Toroidal vortices develop for both methods but some differences are found, as might be expected for the given flow conditions. EPSM appears to be less sensitive to the sequence of random numbers used in the simulation than is DSMC and may also be more dissipative. The question of the origin and the magnitude of the dissipation in EPSM is addressed. It is suggested that this analysis is also relevant to DSMC when the usual accuracy requirements on the cell size and decoupling time step are relaxed in the interests of computational efficiency.

Macrossan, M. N.↗

NASA NTRS1989

The use of a Navier-Stokes code in the wing design process

The feasibility was determined of incorporating the Navier-Stokes computational code, CFL3D, into the supersonic wing design process. The approach taken is of two steps. The first step was to calibrate CFL3D against existing experimental data sets obtained on thin sharp edged delta wings. The experimental data identified six flow types which are dependent on the similarity parameters of Mach number and angle of attack normal to the leading edge. The calibration showed CFL3D capable of simulating these various separated and attached flow conditions. The second step was to use CFL3D to study the initial formation of leading edge separation over delta wings at supersonic speeds. This consisted of examining solutions obtained on a 65 deg delta wing at Mach number of 1.6 with varying cross sectional shapes. Reynolds number was held constant at 1000000 and the Baldwin-Lomax turbulence model was used. The study showed that through the use of leading edge radius and/or camber, the onset of leading edge separation can be delayed to a higher angle of attack than observed on a flat sharp edged wing. Based on the geometries studied, three wind tunnel models are being designed to verify these results.

Mcmillin, S. Naomi↗

DOE OSTI2022

Flow-Assisted Selective Mineral Extraction from Seawater

The sustainable production of critical materials from natural sources requires a paradigm shift away from currently used resource-intensive processes. In this paper, we report a single-step, laminar co-flow method (LCM) that leverages non-equilibrium conditions to selectively extract pure Mg(OH) 2 from natural seawater. Conventional seawater-based Mg extraction involves adding individual or a combination of precipitants to obtain Mg(OH) 2 , but the co-existence of Ca 2+ unavoidably results in CaCO 3 impurities requiring additional purification steps. Here we show that the non-equilibrium conditions in LCM achieved using a microfluidics device and by simply co-injecting a NaOH solution with seawater can result in improved selectivity for Mg(OH) 2 unlike in conventional bulk mixing method. The resulting precipitates are characterized for composition and the process yield and purity are optimized through systematic variations of the reaction time and the concentration of NaOH. This is the first demonstration of LCM for selective separation, and as a one-step process that does not rely on novel sorbents, membranes, or external stimuli, it is easy to scale-up. LCM has the potential to be broadly relevant to selective separations from complex feed streams and diverse chemistries—enabling more sustainable materials extraction and processing.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Large-Eddy Simulation Code Developed for Propulsion Applications

A large-eddy simulation (LES) code was developed at the NASA Glenn Research Center to provide more accurate and detailed computational analyses of propulsion flow fields. The accuracy of current computational fluid dynamics (CFD) methods is limited primarily by their inability to properly account for the turbulent motion present in virtually all propulsion flows. Because the efficiency and performance of a propulsion system are highly dependent on the details of this turbulent motion, it is critical for CFD to accurately model it. The LES code promises to give new CFD simulations an advantage over older methods by directly computing the large turbulent eddies, to correctly predict their effect on a propulsion system. Turbulent motion is a random, unsteady process whose behavior is difficult to predict through computer simulations. Current methods are based on Reynolds-Averaged Navier- Stokes (RANS) analyses that rely on models to represent the effect of turbulence within a flow field. The quality of the results depends on the quality of the model and its applicability to the type of flow field being studied. LES promises to be more accurate because it drastically reduces the amount of modeling necessary. It is the logical step toward improving turbulent flow predictions. In LES, the large-scale dominant turbulent motion is computed directly, leaving only the less significant small turbulent scales to be modeled. As part of the prediction, the LES method generates detailed information on the turbulence itself, providing important information for other applications, such as aeroacoustics. The LES code developed at Glenn for propulsion flow fields is being used to both analyze propulsion system components and test improved LES algorithms (subgrid-scale models, filters, and numerical schemes). The code solves the compressible Favre-filtered Navier- Stokes equations using an explicit fourth-order accurate numerical scheme, it incorporates a compressible form of Smagorinsky s model for the subgrid-scale turbulence, and it uses generalized curvilinear coordinates to allow analysis of a wide range of geometries. The code runs in parallel on shared memory multiprocessor computers and is written in Fortran 90 with dynamic memory allocation. A sample result for a Mach-1.4 round jet is presented in the figure. Instantaneous Mach number contours in several cross-planes downstream of the nozzle exit are shown, illustrating how an LES captures the large unsteady three-dimensional turbulent structures present in the jet.

DeBonis, James R.↗

NASA NTRS2009

Re-evaluation of an Optimized Second Order Backward Difference (BDF2OPT) Scheme for Unsteady Flow Applications

Recent experience in the application of an optimized, second-order, backward-difference (BDF2OPT) temporal scheme is reported. The primary focus of the work is on obtaining accurate solutions of the unsteady Reynolds-averaged Navier-Stokes equations over long periods of time for aerodynamic problems of interest. The baseline flow solver under consideration uses a particular BDF2OPT temporal scheme with a dual-time-stepping algorithm for advancing the flow solutions in time. Numerical difficulties are encountered with this scheme when the flow code is run for a large number of time steps, a behavior not seen with the standard second-order, backward-difference, temporal scheme. Based on a stability analysis, slight modifications to the BDF2OPT scheme are suggested. The performance and accuracy of this modified scheme is assessed by comparing the computational results with other numerical schemes and experimental data.

Vatsa, Veer N.↗

NASA NTRS1990

A Detailed Investigation of Staged Normal Injection into a Mach 2 Flow

A study of the staged injection of two jets of air behind a rearward facing step into a Mach 2 flow was performed using the SPARK 3-D Navier-Stokes code. Calculated mole fraction distributions were compared with an extensive set of planar mole fraction measurements made with a laser induced iodine fluorescence technique. A statistical measure, the standard deviation, was used to help assess agreement between calculation and experiment. Overall, good agreement was found between calculated and measured values. Generally, agreement was better in the far field of the injectors. The effect of grid resolution was investigated by calculating solutions on grids of 60,000, 200,000, and 450,000 points. Differences in the solutions on the two finer grids were small. However, the mole fraction distributions were distinguishable. The effect of turbulence modeling was investigated by employing three different algebraic models for the jet turbulence: the Baldwin-Lomax model, the Prandtl mixing length model, and the Eggers mixing length model. Overall, the Eggers mixing length model was found to be superior for this case. Finally, the effect of the jet exit conditions was examined. A recently proposed Mach number distribution at the jet exit was found to slightly improve agreement between measurement and calculation.

Eklund, Dean R.↗

DOE OSTI2020

Feasibility of using thermal response methods for nonintrusive compressed air flow measurement

Robust, low-cost nonintrusive flow meters are of interest in many industries. Particularly, a reliable nonintrusive flow measurement for the diagnosis of air leaks in compressed air systems is desirable. Measurement of the air flow due to leaks in the system ensures an accurate estimation of potential cost and energy savings. This study evaluates a novel method of using thermal responses to nonintrusively measure leakage rates in compressed air lines. The method uses heat and the resulting thermal response to calculate the flow rate inside the compressed air line. Compared to the current methods for flow measurement, this method can simplify flow measurement while decreasing the sensitivity to errors when measuring flow rates. In this study, the methodology of the proposed method is explained along with the potential advantages to the design. Two approaches are evaluated: a dynamic step response and sinusoidal frequency response. Simulated tests evaluate the feasibility of the proposed methods, followed by experiments that validate the simulation results. A clear correlation between the thermal step response and the flow rate indicate viability of the proposed method in simulation. Experimental results yielded similar results, confirming the validity of the proposed method. The results of a field test in an industrial environment demonstrate the capability of the approach to other flow rate measurement techniques.

42 ENGINEERING↗

DOE OSTI2023

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗

DOE OSTI2024

Sampling and Analysis Plan for LSL2 Underground Storage Tank Evaluation of PFAS in Soil: Protection of Groundwater

This SAP gathers all pertinent information relevant to the sampling and analysis of soil at the removal site for a former 10,000-gallon UST and reference sites in the vicinity of the excavation site. Data Quality Objectives establishes the process and steps for the acquisition of data. Data Flow Diagram establishes the decisions and next steps. Quality Assurance Project Plan establishes the quality requirements for data collection, including planning, implementation, and assessment of sampling, field measurements, and laboratory analysis. The work is being completed for DOE-SC Pacific Northwest Site Office.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1980

Types of leeside flow over delta wings

It is noted that so far most systematic investigations on the lee side flow over delta wings at supersonic speeds are concerned with flat upper surfaces. On the basis of these results, the paper makes an attempt to characterize the different types of flow over a wing with a delta-shaped upper surface by varying a number of parameters. It is concluded that the work should be considered a first step toward systematizing the flow over delta-shaped lee sides as well.

Szodruch, J.↗

NASA NTRS1989

Solution techniques for incompressible flow problems

A three-step Petrov-Galerkin (PG)/operator spliting scheme for the time-dependent incompressible Navier-Stokes equations is proposed. Each time step is split into two Stokes problems and one nonlinear convection-diffusion problem. Using a PG technique on the two outer Stokes problems ensures a stable scheme despite equal-order interpolation, while using a streamline upwind PG scheme on the inner convection-diffusion problem ensures a numerically stable solution at high Reynolds numbers. Numerical tests of this method have been carried out.

Tezduyar, T. E.↗

NASA NTRS1987

A transport model of the turbulent scalar-velocity

Performance tests of the third-order turbulence closure for predictions of separating and recirculating flows in backward-facing steps were studied. Computations of the momentum and temperature fields in the flow domain being considered entail the solution of time-averaged transport equations containing the second-order turbulent fluctuating products. The triple products, which are responsible for the diffusive transport of the second-order products, attain greater significance in separating and reattaching flows. The computations are compared with several algebraic models and with the experimental data. The prediction was improved considerably, particularly in the separated shear layer. Computations are further made for the temperature-velocity double products and triple products. Finally, several advantages were observed in the usage of the transport equations for the evaluation of the turbulence triple products; one of the most important features is that the transport model can always take the effects of convection and diffusion into account in strong convective shear flows such as reattaching separated layers while conventional algebraic models cannot account for these effects in the evaluation of turbulence variables.

Amano, R. S.↗

NASA NTRS1988

Transport models of the turbulent velocity-temperature products for computations of recirculating flows

Amano, R. S.↗

NASA NTRS2001

STEP-AIRSEDS System Engineering Support

This report summarizes and highlights the activities in support of the Space Transportation using Electrodynamic Propulsion Atmospheric Ionospheric Research Small Expendable Deployer Satellite (STEP-AIRSEDS) Project for the period of May 16, 2000 through September 28, 2001. The Alpha Technology, Inc. was tasked to provide support to the MSFC (Marshall Space Flight Center) in requirements development and in verification activities. Specifically, the Alpha Technology, Inc. task was to: (1) develop and maintain the STEP-AIRSEDS Project System Requirements Database; (2) develop and maintain the STEP-AIRSEDS requirements verification definition and planning support database; (3) perform requirements flow down analysis of STEP-AIRSEDS Project System Requirements to TMTC (The Michigan Technic Corporation) Level IV Requirements; (4) provide system engineering guidance to the Project as needed; (5) provide guidance to TMTC in preparation of Level IV Requirements; and (6) provide support to STEP-AIRSEDS meetings, reviews, and telecons as needed.

Rowell, Tom↗

DOE OSTI2026

Scale setting of SU⁡(𝑁) Yang–Mills theory, topology and large-𝑁 volume independence

We set the scale of SU⁡(𝑁) Yang-Mills theories for 𝑁 =3, 5, 8 and in the large-𝑁 limit via gradient flow, as a first step towards the computation of the large-𝑁 Λ-parameter using step scaling. We adopt twisted boundary conditions to achieve large-𝑁 volume reduction and the Parallel Tempering on Boundary Conditions algorithm to tame topological freezing. This setup allows accurate determinations of the gradient-flow scales down to lattice spacings as fine as ∼0.025 fm for all the explored values of 𝑁, a regime that has never been reached with ergodic algorithms. Moreover, we are able to precisely estimate the finite-size systematics related to topological freezing, and to show the suppression of finite-volume effects expected by virtue of large-𝑁 twisted volume reduction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Catalytic converters having non-linear flow channels

Disclosed is a honeycomb catalyst substrate core having geometrically non-linear flow channels. In an embodiment, the honeycomb catalyst substrate core includes helical flow channels. In another embodiment, the honeycomb catalyst substrate core includes sinusoidal flow channels. In yet another embodiment, the honeycomb catalyst substrate core includes helical plus sinusoidal flow channels. The honeycomb catalyst substrate core comprises a plurality of parallel non-linear flow channels formed along a longitudinal axis of symmetry of the catalyst substrate core, each non-linear flow channel configured such that a turbulent vortical flow occurs during engine exhaust gas flow. Also disclosed is a method for manufacturing a ceramic honeycomb having non-linear flow channels, comprising the steps extrusion soft ceramic material through a die whilst the die moves through six degrees of freedom along its axis of symmetry. Disclosure includes a method for manufacturing a ceramic honeycomb having non-linear flow channels using three-dimensional printing.

33 ADVANCED PROPULSION SYSTEMS↗