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Enabling Nuclear and Solar Thermal Propulsion with the Computational Laboratory: Faster and Cheaper Materials Characterization

Nuclear and solar thermal propulsion offer enhanced efficiencies for in-space travel which may open up the outer Solar System to both crewed and automated craft. However, these advanced propulsion systems require cutting-edge materials which are often not easily tested in the laboratory. Ab initio thermodynamics and other computational methods offer a way to test materials at high pressures and temperatures more quickly, and with reduced cost. Here, several case studies are presented which highlight the utility of modern simulation techniques. First, an extensive thermodynamic study was performed at the ab initio level to elucidate the role of hot hydrogen flow on the erosion of four refractory carbides to examine their appropriateness for use as channel coatings. A detailed analysis of reaction products informs estimates of erosion which are validated in comparison with heritage NERVA data. Specific material suggestions are made for both nuclear and solar designs. Secondly, we examined the mechanical behavior and chemical stability of various components of an idealized nuclear cermet core design using techniques spanning from the atomic to microscale. Next, the mechanical and chemical behavior of tungsten (a potential matrix material) and the stability of uranium mononitride (a potential ceramic fuel element), are characterized in the presence of hydrogen and at elevated temperatures with ab initio thermodynamics. Finally, the mechanical response and failure of tungsten under tensile strain is simulated at the micron scale with a combined finite element and dislocation dynamics approach. The resultant stress-strain data agrees well with experiments and leads to a workflow which can incorporate ab initio thermodynamic data into micron-scale simulations and thus provide real-world relevant estimates of erosion and stress-strain behavior. The power of this framework and our plans to use it in the future will be discussed.

William C Tucker↗

NASA NTRS1988

Flow-thermal-structural study of aerodynamically heated leading edges

A finite element approach for integrated fluid-thermal-structural analysis of aerodynamically heated leading edges is presented. The Navier-Stokes equations for high speed compressible flow, the energy equation, and the quasi-static equilibrium equations for the leading edge are solved using a single finite element approach in one integrated, vectorized computer program called LIFTS. The fluid-thermal-structural coupling is studied for Mach 6.47 flow over a 3-inch diameter cylinder for which the flow behavior and the aerothermal loads are calibrated by experimental data. Issues of the thermal-structural response are studied for hydrogen cooled, super thermal conducting leading edges subjected to intense aerodynamic heating.

Dechaumphai, Pramote↗

NASA NTRS1986

Transonic airfoil calculations including wind tunnel wall-interference effects

The results of Reynolds-averaged time-dependent inviscid and turbulent compressible Navier-Stokes computations using the implicit finite-difference approach of Steger (1978), modified by incorporating a pressure boundary condition, (PBC) to account for wall interference are compared with experimental data on a NACA 64A010 airfoil (Johnson and Bachalo, 1980) in graphs and briefly characterized. The computational approach is the same as that used by King and Johnson (1980), but a 137 x 50 mesh is used instead of a 97 x 35 mesh, and special care is taken in resolving the nose, shock, and trailing-edge regions. Imposition of PBC is shown to improve significantly the accuracy of the computations for the flowfield on the upper surface of the airfoil, shifting the shock forward to its experimentally measured position in the case of turbulent flow. The failure of the method, even with PBC, to match the experimental shock location in the case of a flow with a separation bubble is attributed to inadequacies in the algebraic turbulence model employed (Baldwin and Lomax, 1978).

King, L. S.↗

NASA NTRS1988

Fluid-thermal-structural study of aerodynamically heated leading edges

A finite element approach for integrated fluid-thermal-structural analysis of aerodynamically heated leading edges is presented. The Navier-Stokes equations for high speed compressible flow, the energy equation, and the quasi-static equilibrium equations for the leading edge are solved using a single finite element approach in one integrated, vectorized computer program called LIFTS. The fluid-thermal-structural coupling is studied for Mach 6.47 flow over a 3-in diam cylinder for which the flow behavior and the aerothermal loads are calibrated by experimental data. Issues of the thermal-structural response are studied for hydrogen-cooled, super thermal conducting leading edges subjected to intense aerodynamic heating.

Deuchamphai, Pramote↗

NASA NTRS2003

Mechanisms of Rotating Instability in Axial Compressors Investigated

Rotating instability is a phenomenon that occurs in the tip flow region of axial compressor stages during stable operation. It can be observed in highly staggered rotors with significant tip clearance and is strongest at high-load operating points where the characteristic levels off. In this condition, the single-stage fan under investigation radiates an audible, whistling tone, and wall pressure spectra in the vicinity of the rotor disk exhibit nonrotational components. The graph shows the spectrum of static pressure at a point on the endwall near the leading edge. A hump appears at roughly half of the blade passing frequency (BPF) and is characteristic of rotating instability. A computational model was developed at the NASA Glenn Research Center to investigate the mechanism behind this phenomenon. A three-dimensional steady Navier-Stokes code that has been successfully tested for a wide range of turbomachinery flows was modified to execute a time-accurate simulation of the full annulus of the compressor. At the inlet of the computational domain, the total pressure, total temperature, and two velocity components are specified. Since no unsteady measurements of static pressure or other flow variables were available downstream of the rotor, circumferentially averaged static pressure was specified on the shroud at the outlet of the computational domain. A three-dimensional view of the vortex from the numerical model is shown. Particle traces released near the leading edge tip have rolled up to illustrate the tip clearance vortex. Flow near the trailing edge is pushed forward by the axially reversed flow. It then interacts with the tip clearance flow and the incoming flow and results in the rotating instability vortex, the core of which is illustrated by total pressure shading on planes located successively downstream. The rotating instability vortex is formed periodically midway between the blades and moves toward the pressure side of the passage. The unsteady behavior of this vortex structure is the main mechanism of the rotating instability is shown. The numerical model can be used to detect any possible occurrence of rotating instability when the tip clearance increases during engine service.

Hah, Chunill↗

NASA NTRS1986

Computational wing design studies relating to natural laminar flow

Two research studies are described which directly relate to the application of natural laminar flow (NLF) technology to transonic transport-type wing planforms. Each involved using state-of-the-art computational methods to design three-dimensional wing contours which generate significant runs of favorable pressure gradients. The first study supported the Variable Sweep Transition Flight Experiment and involves design of a full-span glove which extends from the leading edge to the spoiler hinge line on the upper surface of an F-14 outer wing panel. A wing was designed computationally for a corporate transport aircraft in the second study. The resulting wing design generated favorable pressure gradients from the leading edge aft to the mid-chord on both upper and lower surfaces at the cruise design point. Detailed descriptions of the computational design approach are presented along with the various constraints imposed on each of the designs.

Waggoner, Edgar G.↗

DOE OSTI2020

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

High‐Throughput Computational Guided Development of Refractory Complex Concentrated Alloys‐based Composite

ULTIMATE is a leading-edge DOE program to develop ultrahigh temperature materials for gas turbine use in the aviation and power generation industries. This team, headquartered at West Virginia University and including collaborators from the National Energy Technology Laboratory and Advanced Manufacturing LLC, has developed a new class of ultra-high temperature Refractory Complex Concentrated Alloys-based Composites (RCCC) for high temperature applications such as combustion turbines used in the aerospace and energy industries. The RCCC consist of Refractory Complex Concentrated Alloys (RCCA) mixed with particles of Refractory High Entropy Carbides, to increase RCCA strength to withstand extreme conditions. These new materials optimize the balance among strength, creep (deformation), density, and stability at 1300 °C (2372 °F), while maintaining ductility once the alloy cools to room temperature. The research team has developed advanced manufacturing processes using the pulsed electric current and laser 3D printing to produce test coupons of these materials.

36 MATERIALS SCIENCE↗

NASA NTRS1975

Correlation of boundary layer quantities for hypersonic laminar flows with zero pressure gradient for several gases

The laminar boundary layer has been theoretically studied for six gases for flows over cold walls with zero pressure gradient at Mach numbers between 5.5 and 12.5 to correlate boundary layer quantities for the various gases. The flow conditions considered correspond to those that can be generated in test facilities such as the shock tunnel and the expansion tube. Computed results obtained using real gas properties indicate that the Eckert number based on edge conditions serves to correlate the results in terms of the wall shear stress and enthalpy gradient, the Stanton number, and the momentum thickness for the various gases within plus or minus 10 per cent for Te = Tw and Te approximately 3Tw. Computed Reynolds analogy factors exhibit very good agreement with those predicted by the Colburn analogy. Velocity and displacement thicknesses correlate well with Eckert number for Te = Tw, but fail to correlate for Te approximately 3Tw. Differences in results are traced to property variations. Results show that the Eckert number is a significant correlating variable for the flows considered.

Cook, W. J.↗

NASA NTRS1981

Development of an efficient procedure for calculating the aerodynamic effects of planform variation

Numerical procedures to compute gradients in aerodynamic loading due to planform shape changes using panel method codes were studied. Two procedures were investigated: one computed the aerodynamic perturbation directly; the other computed the aerodynamic loading on the perturbed planform and on the base planform and then differenced these values to obtain the perturbation in loading. It is indicated that computing the perturbed values directly can not be done satisfactorily without proper aerodynamic representation of the pressure singularity at the leading edge of a thin wing. For the alternative procedure, a technique was developed which saves most of the time-consuming computations from a panel method calculation for the base planform. Using this procedure the perturbed loading can be calculated in about one-tenth the time of that for the base solution.

Mercer, J. E.↗

NASA NTRS1992

Crystal ball gazing

Over the last seven years, the CPU on my desk has increased speed by two orders of magnitude, from around 1 MIP to more than 100 MIPS; more important is that it is about as fast as any uniprocessor of any type available for any price, for compute bound problems. Memory on the system is also about 100 times as big, while disk is only about 10 times as big. Local network and I/O performance have increased greatly, though not quite at the same rate as processor speed. More important, I will argue, is that the CPU's address space is 64 bits, rather than 32 bits, allowing us to rethink some time honored presumptions. The Internet has gone from a few hundred machines to a million, and now have grown to span the entire globe, and wide area networks have now becoming commercial services. 'PC's' are now real computers, bringing what was top of the line computing capability to the masses only a few years behind the leading edge. So even a year or two from now, we can anticipate commonplace desktop machines running at speeds hundreds of MIPS, with main memories in the hundreds of megabytes to a gigabyte, able to draw millions of vectors/second, and all capable of some reasonable 3D graphics. And only a few years later, this will be the $1500 PC. So the 1990's certainly brings: 64 bit processors becoming standard; BIP/BFLOP class uniprocessors; large scale multiprocessors for special purpose applications; I/O as the most significant computer engineering problem; Hierarchical data servers in everyday use; routine access to archived data around the world; and what else? What do systems such as those we will have this decade imply to those building data analysis systems today? Many of the presumptions of the 1970's and 1980's need to be reexamined in the light of 1990's technology.

Gettys, Jim↗

DOE OSTI2019

Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

X-ray absorption spectroscopy (XAS) is a powerful tool that can provide physical insights into element-specific chemical processes and reactivities. Although relativistic time-dependent density functional theory (TDDFT) has been previously applied to model the L-edge region in XAS, there has not been a more comprehensive study of the choices of basis sets and density functional kernels available for variational relativistic excited state methods. In this work, we introduce the implementation of the generalized preconditioned locally harmonic residual algorithm to solve the complex-valued relativistic TDDFT for modeling the L-edge X-ray absorption spectra. Further, we investigate the L 2,3 -edge spectra of a series of molecular complexes using relativistic linear response TDDFT with a hybrid iterative diagonalization algorithm. A systematic error analysis was carried out with a focus on the energetics, intensities, and magnitude of L 2 –L 3 splitting compared to experiments. Additionally, the results from relativistic TDDFT calculations are compared to those computed using other theoretical methods, and the multideterminantal effects on the L-edge XAS were investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Streaming Matching and Edge Cover in Practice

Graph algorithms with polynomial space and time requirements often become infeasible for massive graphs with billions of edges or more. State-of-the-art approaches therefore employ approximate serial, parallel, and distributed algorithms to tackle these challenges. However, such approaches require storing the entire graph in memory and thus need access to costly computing resources such as clusters and supercomputers. In this paper, we present practical streaming approaches for solving massive graph problems using limited memory for two prototypical graph problems: maximum weighted matching and minimum weighted edge cover. For matching, we conduct a thorough computational study on two of the semi-streaming algorithms including a recent breakthrough result that achieves a $1/(2+\varepsilon)$-approximation of the weight while using $O( n \log W /\epsilon)$ memory (here $n$ is the number of vertices and $W$ is the maximum edge weight), designed by Paz and Schwartzman [SODA, 2017]. Empirically, we show that the semi-streaming algorithms produce matchings whose weight is close to the best $1/2$-approximate offline algorithm while requiring less time and an order-of-magnitude less memory. For minimum weighted edge cover, we develop three novel semi-streaming algorithms. Two of these algorithms require a single pass through the input graph, require $O(n \log n)$ memory, and provide a 2-approximation guarantee on the objective. We also leverage a relationship between approximate maximum weighted matching and approximate minimum weighted edge cover to develop a two-pass $3/2+\epsilon$-approximate algorithm with the memory requirement of Paz and Schwartzman's semi-streaming matching algorithm. These streaming approaches are compared against the state-of-the-art 3/2-approximate offline algorithm. The semi-streaming matching and the novel edge cover algorithms proposed in this paper can process graphs with several billions of edges in under 30 minutes using 6 GB of memory, which is at least an order of magnitude improvement from the offline (non-streaming) algorithms. For the largest graph, the best alternative offline parallel approximation algorithm (GPA+ROMA) could not finish in three hours even while employing hundreds of processors and 1 TB of memory. We also demonstrate an application of the semi-streaming algorithm by computing a matching using linearly bounded memory on item intersection graphs derived from three machine learning datasets, whereas the existing offline algorithms could not complete on one of these datasets since their memory requirements exceeded 1TB.

Ferdous, S M.↗

DOE OSTI2019

ASCR Workshop on In Situ Data Management: Enabling Scientific Discovery from Diverse Data Sources

In January 2019, the U.S. Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions for in situ data management (ISDM). The workshop defined ISDM as the practices, capabilities, and procedures to control the organization of data and enable the coordination and communication among heterogeneous tasks, executing simultaneously in a high-performance computing system, cooperating toward a common objective. The workshop revealed two primary, interdependent motivations for processing and managing data in situ. The first motivation is that the in situ methodology enables scientific discovery from a broad range of data sources over a wide scale of computing platforms: leadership-class systems, clusters, clouds, workstations, and embedded devices at the edge. The successful development of ISDM capabilities will benefit real-time decision-making, design optimization, and data-driven scientific discovery. The second motivation is the need to decrease data volumes. ISDM can make critical contributions to managing large data volumes from computations and experiments to minimize data movement, save storage space, and boost resource efficiency, often while simultaneously increasing scientific precision. A fundamental finding of this workshop is that the methodologies used to manage data among a variety of tasks in situ can be used to facilitate scientific discovery from many different data sources—simulation, experiment, and sensors, for example—and that being able to do so at numerous computing scales will benefit real-time decision-making, design optimization, and data-driven scientific discovery across the Office of Science mission space. Applications wanting to use the in situ capabilities include those where data analysis feeds back to the simulation, decisions are made autonomously, big data or machine learning is among the tasks to be coordinated, and computations need to be completed in real time. The workshop identified six priority research directions that highlight the components and capabilities needed for ISDM to be successful for the wide variety of applications discussed: making ISDM capabilities more pervasive, controllable, composable, and transparent, with a focus on greater coordination with the software stack and a diversity of fundamentally new data algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

ASCR Workshop on In Situ Data Management

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1991

Use of edge-based finite elements for solving three dimensional scattering problems

Edge based finite elements are free from drawbacks associated with node based vectorial finite elements and are, therefore, ideal for solving 3-D scattering problems. The finite element discretization using edge elements is checked by solving for the resonant frequencies of a closed inhomogeneously filled metallic cavity. Great improvements in accuracy are observed when compared to the classical node based approach with no penalty in terms of computational time and with the expected absence of spurious modes. A performance comparison between the edge based tetrahedra and rectangular brick elements is carried out and tetrahedral elements are found to be more accurate than rectangular bricks for a given storage intensity. A detailed formulation for the scattering problem with various approaches for terminating the finite element mesh is also presented.

Chatterjee, A.↗

DOE OSTI2026

Reflections on the Shifting Experiences of Scientific Infrastructure

Infrastructure of all types is fundamental to modern work and life. Computing for scientific work, especially, extends from distributed local research sites, often at the edges of other major systems, outward into globally connected high-performance facilities and infrastructures. This commentary reviews longstanding research on the social characteristics of infrastructure. We reflect on social concerns that affect the ongoing development, use, and maintenance of a wide range of scientific computing and data resources. Reflecting on the social nature of infrastructure is timely for Computing in Science & Engineering readers, given continued emphasis on developing even more expansive platforms for data and artificial intelligence work in science (e.g., the United States’ Genesis Mission). We assert that, regardless of technological advances, the complex nature of scientific research and data will require continued understanding of longstanding and nascent social practices across varied communities. This is fundamentally necessary to build and sustain usable infrastructure or platforms that can productively advance scientific research.

Paine, Drew [Lawrence Berkeley National Laboratory↗

NASA NTRS1996

Computation of Lifting Wing-Flap Configurations

Research has been carried out on the computation of lifting wing-flap configurations. The long term goal of the research is to develop improved computational tools for the analysis and design of high lift systems. Results show that state-of-the-art computational methods are sufficient to predict time-averaged lift and overall flow field characteristics on simple high-lift configurations. Recently there has been an increased interest in the problem of airframe generated noise and experiments carried out in the 7 x 10 wind tunnel at NASA Ames have identified the flap edge as an important source of noise. A follow-on set of experiments will be conducted toward the end of 1995. The computations being carried out under this project are coordinated with these experiments. In particular, the model geometry being used in the computations is the same as that in the experiments. The geometry consists of a NACA 63-215 Mod B airfoil section which spans the 7 x lO tunnel. The wing is unswept and has an aspect ratio of two. A 30% chord Fowler flap is deployed modifications of the flap edge geometry have been shown to be effective in reducing noise and the existing code is currently being used to compute the effect of a modified geometry on the edge flow.

Cantwell, Brian↗