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At least 1,369 records · Page 76

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NASA NTRS2010

Use of a Hybrid Edge Node-Centroid Node Approach to Thermal Modeling

A recent proposal submitted for an ESA mission required that models be delivered in ESARAD/ESATAN formats. ThermalDesktop was the preferable analysis code to be used for model development with a conversion done as the final step before delivery. However, due to some differences between the capabilities of the two codes, a unique approach was developed to take advantage of the edge node capability of ThermalDesktop while maintaining the centroid node approach used by ESARAD. In essence, two separate meshes were used: one for conduction and one for radiation. The conduction calculations were eliminated from the radiation surfaces and the capacitance and radiative calculations were eliminated from the conduction surfaces. The resulting conduction surface nodes were coincident with all nodes of the radiation surface and were subsequently merged, while the nodes along the edges remained free. Merging of nodes on the edges of adjacent surfaces provided the conductive links between surfaces. Lastly, all nodes along edges were placed into the subnetwork and the resulting supernetwork included only the nodes associated with radiation surfaces. This approach had both benefits and disadvantages. The use of centroid, surface based radiation reduces the overall size of the radiation network, which is often the most computationally intensive part of the modeling process. Furthermore, using the conduction surfaces and allowing ThermalDesktop to calculate the conduction network can save significant time by not having to manually generate the couplings. Lastly, the resulting GMM/TMM models can be exported to formats which do not support edge nodes. One drawback, however, is the necessity to maintain two sets of surfaces. This requires additional care on the part of the analyst to ensure communication between the conductive and radiative surfaces in the resulting overall network. However, with more frequent use of this technique, the benefits of this approach can far outweigh the additional effort.

Peabody, Hume L.↗

NASA NTRS2010

Use of a Hybrid Edge Node-Centroid Node Approach to Thermal Modeling

A recent proposal submitted for an ESA mission required that models be delivered in ESARAD/ESAT AN formats. ThermalDesktop was the preferable analysis code to be used for model development with a conversion done as the final step before delivery. However, due to some differences between the capabilities of the two codes, a unique approach was developed to take advantage of the edge node capability of ThermalDesktop while maintaining the centroid node approach used by ESARAD. In essence, two separate meshes were used: one for conduction and one for radiation. The conduction calculations were eliminated from the radiation surfaces and the capacitance and radiative calculations were eliminated from the conduction surfaces. The resulting conduction surface nodes were coincident with all nodes of the radiation surface and were subsequently merged, while the nodes along the edges remained free. Merging of nodes on the edges of adjacent surfaces provided the conductive links between surfaces. Lastly, all nodes along edges were placed into the subnetwork and the resulting supernetwork included only the nodes associated with radiation surfaces. This approach had both benefits and disadvantages. The use of centroid, surface based radiation reduces the overall size of the radiation network, which is often the most computationally intensive part of the modeling process. Furthermore, using the conduction surfaces and allowing ThermalDesktop to calculate the conduction network can save significant time by not having to manually generate the couplings. Lastly, the resulting GMM/TMM models can be exported to formats which do not support edge nodes. One drawback, however, is the necessity to maintain two sets of surfaces. This requires additional care on the part of the analyst to ensure communication between the conductive and radiative surfaces in the resulting overall network. However, with more frequent use of this technique, the benefits of this approach can far outweigh the additional effort.

Peabody, Hume L.↗

NASA NTRS1997

High-Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

Applications are described of high-performance computing methods to the numerical simulation of complete jet engines. The methodology focuses on the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by structural displacements. The latter is treated by a ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field elements. New partitioned analysis procedures to treat this coupled three-component problem were developed. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers, including the iPSC-860, Paragon XP/S and the IBM SP2. The NASA-sponsored ENG10 program was used for the global steady state analysis of the whole engine. This program uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor for parallel versions of ENG10 was developed as well as the capability for the first full 3D aeroelastic simulation of a multirow engine stage. This capability was tested on the IBM SP2 parallel supercomputer at NASA Ames.

Felippa, C. A.↗

NASA NTRS2003

Computational And Experimental Studies Of Three-Dimensional Flame Spread Over Liquid Fuel Pools

Schiller, Ross, and Sirignano (1996) studied ignition and flame spread above liquid fuels initially below the flashpoint temperature by using a two-dimensional computational fluid dynamics code that solves the coupled equations of both the gas and the liquid phases. Pulsating flame spread was attributed to the establishment of a gas-phase recirculation cell that forms just ahead of the flame leading edge because of the opposing effect of buoyancy-driven flow in the gas phase and the thermocapillary-driven flow in the liquid phase. Schiller and Sirignano (1996) extended the same study to include flame spread with forced opposed flow in the gas phase. A transitional flow velocity was found above which an originally uniform spreading flame pulsates. The same type of gas-phase recirculation cell caused by the combination of forced opposed flow, buoyancy-driven flow, and thermocapillary-driven concurrent flow was responsible for the pulsating flame spread. Ross and Miller (1998) and Miller and Ross (1998) performed experimental work that corroborates the computational findings of Schiller, Ross, and Sirignano (1996) and Schiller and Sirignano (1996). Cai, Liu, and Sirignano (2002) developed a more comprehensive three-dimensional model and computer code for the flame spread problem. Many improvements in modeling and numerical algorithms were incorporated in the three-dimensional model. Pools of finite width and length were studied in air channels of prescribed height and width. Significant three-dimensional effects around and along the pool edge were observed. The same three-dimensional code is used to study the detailed effects of pool depth, pool width, opposed air flow velocity, and different levels of air oxygen concentration (Cai, Liu, and Sirignano, 2003). Significant three-dimensional effects showing an unsteady wavy flame front for cases of wide pool width are found for the first time in computation, after being noted previously by experimental observers (Ross and Miller, 1999). Regions of uniform and pulsating flame spread are mapped for the flow conditions of pool depth, opposed flow velocity, initial pool temperature, and air oxygen concentration under both normal and microgravity conditions. Details can be found in Cai et al. (2002, 2003). Experimental results recently performed at NASA Glenn of flame spread across a wide, shallow pool as a function of liquid temperature are also presented here.

Ross, Howard D.↗

NASA NTRS2003

A Role of the Reaction Kernel in Propagation and Stabilization of Edge Diffusion Flames of C1-C3 Hydrocarbons

Diffusion flame stabilization is of essential importance in both Earth-bound combustion systems and spacecraft fire safety. Local extinction, re-ignition, and propagation processes may occur as a result of interactions between the flame zone and vortices or fire-extinguishing agents. By using a computational fluid dynamics code with a detailed chemistry model for methane combustion, the authors have revealed the chemical kinetic structure of the stabilizing region of both jet and flat-plate diffusion flames, predicted the flame stability limit, and proposed diffusion flame attachment and detachment mechanisms in normal and microgravity. Because of the unique geometry of the edge of diffusion flames, radical back-diffusion against the oxygen-rich entrainment dramatically enhanced chain reactions, thus forming a peak reactivity spot, i.e., reaction kernel, responsible for flame holding. The new results have been obtained for the edge diffusion flame propagation and attached flame structure using various C1-C3 hydrocarbons.

Takahashi, Fumiaki↗

NASA NTRS2003

Application of Circulation Control Technology to Airframe Noise Reduction

This report is a summary of the work performed by Georgia Tech Research Institute (GTRI) under NASA Langley Grant NAG-1-2146, which was awarded as a part of NASA's Breakthrough Innovative Technologies (BIT) initiative. This was a three-year program, with a one-year no-cost extension. Each year's study has been an integrated effort consisting of computational fluid dynamics, experimental aerodynamics, and detailed noise and flow measurements. Year I effort examined the feasibility of reducing airframe noise by replacing the conventional wing systems with a Circulation Control Wing (CCW), where steady blowing was used through the trailing edge of the wing over a Coanda surface. It was shown that the wing lift increases with CCW blowing and indeed for the same lift, a CCW wing was shown to produce less noise. Year 2 effort dealt with a similar study on the role of pulsed blowing on airframe noise. The main objective of this portion of the study was to assess whether pulse blowing from the trailing edge of a CCW resulted in more, less, or the same amount of radiated noise to the farfield. Results show that a reduction in farfield noise of up to 5 dB is measured when pulse flow is compared with steady flow for an equivalent lift configuration. This reduction is in the spectral region associated with the trailing edge jet noise. This result is due to the unique advantage that pulsed flow has over steady flow. For a range of frequencies, more lift is experienced with the same mass flow as the steady case. Thus, for an equivalent lift and slot height, the pulsed system can operate at lower jet velocities, and hence lower jet noise. The computational analysis showed that for a given time-averaged mass flow rate, pulsed jets give a higher value of C(sub l) and a higher L/D than equivalent steady jets. This benefit is attributable to higher instantaneous jet velocities, and higher instantaneous C(sub mu) values for the pulsed jet. Pulsed jet benefits increase at higher frequencies. However, these advantages are somewhat offset by the unsteadiness in the loads, which will cause structural vibrations and fatigue. Additional studies must be done, perhaps with multiple jets on the upper and lower surfaces, to smooth out the fluctuations in lift while retaining the benefits. The rest of the effort was devoted to examining ways of reducing flap edge noise by blowing air through a Coanda nozzle over a rounded tip of the flap. In this case, we were successful in moving the tip vortex away from the tip, but the device producing the blowing was noisy and we were unable to examine the noise benefits, although we believe that the movement of the tip vortex far from the tip should provide noise benefits. It should be noted that in an effort to understand the fluid dynamics and the aeroacoustics of a jet blowing over a Coanda surface, we also carried out a very extensive study of the high aspect ratio slot jets. A first-ever set of far-field noise spectra were measured for jets exhausting from slots with aspect ratios in the range 100 to 3000. Parallel measurements of velocity profiles, length scales and convection velocities were measured to understand the noise generation of high aspect ratio jets. Attempts were also made to develop jet noise prediction schemes for such jets. Much of the work done under this effort has been described in five conference papers and two doctoral theses. The first year s work on the use of steady blowing was described in two AIAA papers presented at the 2001 AIAA Aerospace Sciences Meeting in Reno. Subsequent work was presented at the 9th AIMCEAS Aeroacoustics Conference and Exhibit held at Hilton Head May 12-13. Another paper is to be presented at the 2004 AIAA Aerospace Sciences Meeting in Reno in January 2004. All six papers are included with this report as Appendices. The bulk of the experimental work done in an effort to produce a pulsed flow that is free of upstream noise is also attached as an Appendix.

Ahuja, K. K.↗

DOE OSTI2024

DyG-DPCD: A Distributed Parallel Community Detection Algorithm for Large-Scale Dynamic Graphs

Dynamic (Temporal) graphs capture the valuable evolution of real-world systems, from the continuously evolving patterns of social interactions and genetic pathways to the dynamic fluctuations of economic forces. Detecting communities for such evolving networks poses unique challenges. Detecting and analyzing the evolution of communities within dynamic graphs unlocks valuable insights into the underlying structural and temporal patterns of real-world systems. However, the sheer volume of modern graph data and the inherent complexity of the temporal dimension pose significant challenges to scalable community detection algorithms. Addressing this gap, our work explores the limited landscape of scalable distributed-memory parallel methods specifically designed for dynamic network community detection. We propose a novel parallel algorithm, DyG-DPCD (Dynamic Graph Distributed Parallel Community Detection), to detect communities in dynamic networks using the Message Passing Interface (MPI) framework. We present a vertex-centric approach, allowing us to detect communities through local optimization. Furthermore, we enhance our baseline algorithm by incorporating three heuristics, which improve the algorithm’s performance significantly while maintaining the quality of the solutions. We demonstrate the efficiency of our algorithm by experimenting on several real-world large-scale networks with hundreds of millions of edges spanning diverse domains. Notably, DyG-DPCD achieves speedups between 25× and 30× for large networks that we experimented on using NERSC compute nodes. In conclusion, our algorithm outperforms the STINGER parallel re-agglomeration algorithm by 30×.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Recent Advances in X-ray Absorption Near Edge Structure (XANES) Simulation for Catalysis: Theories and Applications

X-ray absorption spectroscopy (XAS) is a powerful spectroscopic technique for characterizing catalytic active sites. In particular, X-ray Absorption Near Edge Structure (XANES) provides insights into the oxidation state and local coordination environment of the absorbing atom, shedding light on the catalytic structure. Computational XANES simulations provide one-on-one correspondence between the molecular structure and their corresponding spectra, making them an effective approach for interpreting experimental XANES features. This work outlines various theories used to simulate XANES spectra and highlights recent advancements in computational XANES applications for homogeneous, heterogeneous, and single-atom catalysts focusing on identifying the active site structures, the site heterogeneity, and the dynamic evolution of catalysts.

Xu, Jiayi↗

DOE OSTI2023

Designing transparent conductors using forbidden optical transitions

Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In 2 O 3 (ITO); however, thus far, the presence of forbidden transitions has been neglected in the search for new p-type TCs. To address this, we first compute high-throughput absorption spectra across ~18, 000 semiconductors, showing that over half exhibit forbidden or weak optical transitions at their band edges. Next, we demonstrate that compounds with highly localized band-edge states are more likely to present forbidden transitions. Lastly, we search this set for p-type and n-type TCs with forbidden transitions and, by performing defect calculations, propose unexplored TC candidates such as ambipolar BeSiP 2 , p-type wurtzite BAs, and n-type Ba 2 InGaO 5 , among others. In conclusion, we share our dataset and recommend that future screenings for optical properties consider the impact of forbidden transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

De novo design of proteins housing excitonically coupled chlorophyll special pairs

Natural photosystems couple light harvesting to charge separation using a ‘special pair’ of chlorophyll molecules that accepts excitation energy from the antenna and initiates an electron-transfer cascade. To investigate the photophysics of special pairs independently of the complexities of native photosynthetic proteins, and as a first step toward creating synthetic photosystems for new energy conversion technologies, we designed C 2 -symmetric proteins that hold two chlorophyll molecules in closely juxtaposed arrangements. X-ray crystallography confirmed that one designed protein binds two chlorophylls in the same orientation as native special pairs, whereas a second designed protein positions them in a previously unseen geometry. Spectroscopy revealed that the chlorophylls are excitonically coupled, and fluorescence lifetime imaging demonstrated energy transfer. The cryo-electron microscopy structure of a designed 24-chlorophyll octahedral nanocage with a special pair on each edge closely matched the design model. The results suggest that the de novo design of artificial photosynthetic systems is within reach of current computational methods.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Operando structural and chemical evolutions of TiS 2 in Na-ion batteries

Titanium disulfide (TiS 2 ) with high electric conductivity, fast rate capability, and good cycling performance is a promising candidate for electrode material in sodium (Na)-ion batteries. Despite the well-studied electrochemical behaviors of TiS 2 in Li-ion batteries, the detailed reaction mechanism of TiS 2 in Na-ion batteries is not yet fully understood due to a more complex multi-phase conversion process. In this work, reactions of TiS 2 in Na-ion batteries are investigated via a multi-modal synchrotron approach: operando X-ray Absorption Spectroscopy (XAS) – including X-ray Absorption Near-Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) – and ex situ X-ray Powder Diffraction (XPD), coupled with computational modeling. Operando XANES spectra indicate that the redox reactions occur in both Ti and S during the electrochemically driven phase transformation. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) analysis of XAS suggests that different numbers of components are involved in the lithiation and sodiation of TiS 2 , with the sodiation including at least one intermediate phase in addition to the starting material and the final sodiation product. Ex situ XPD and Rietveld refinement further determined and quantified the unknown phases, showing that three phases, TiS 2 , Na 0.55 TiS 2 , and NaTiS 2 , participate in the sodiation of TiS 2 . Operando EXAFS results show the changes in the Ti–Ti coordination number and interatomic distance. This explains the coulombic efficiency decay due to the incomplete recovery of the coordination number of Ti after cycling. Overall, this work reveals the reaction mechanism occurring in Na–TiS 2 batteries with a greater quantitative understanding of the structural evolution. By combining the multi-modal synchrotron approach and computational work, this study provides a framework for studying a broader range of electrochemically driven phase-transformation systems towards advanced energy storage and conversion applications.

25 ENERGY STORAGE↗

DOE OSTI2025

End-to-end deep learning pipeline for real-time Bragg peak segmentation: from training to large-scale deployment

X-ray crystallography reconstruction, which transforms discrete X-ray diffraction patterns into three-dimensional molecular structures, relies critically on accurate Bragg peak finding for structure determination. As X-ray free electron laser (XFEL) facilities advance toward MHz data rates (1 million images per second), traditional peak finding algorithms that require manual parameter tuning or exhaustive grid searches across multiple experiments become increasingly impractical. While deep learning approaches offer promising solutions, their deployment in high-throughput environments presents significant challenges in automated dataset labeling, model scalability, edge deployment efficiency, and distributed inference capabilities. We present an end-to-end deep learning pipeline with three key components: (1) a data engine that combines traditional algorithms with our peak matching algorithm to generate high-quality training data at scale, (2) a modular architecture that scales from a few million to hundreds of million parameters, enabling us to train large expert-level models offline while deploying smaller, distilled models at the edge, and (3) a decoupled producer-consumer architecture that separates specialized data source layer from model inference, enabling flexible deployment across diverse computing environments. Using this integrated approach, our pipeline achieves accuracy comparable to traditional methods tuned by human experts while eliminating the need for experiment-specific parameter tuning. Although current throughput requires optimization for MHz facilities, our system's scalable architecture and demonstrated model compression capabilities provide a foundation for future high-throughput XFEL deployments.

Wang, Cong↗

NASA NTRS1979

Recent advances in the solution of three-dimensional flow over wings with leading edge vortex separation

Recent advances in a panel method for the solution of three-dimensional flow about wing and wing-body combinations with leading-edge vortex separation are presented. These advances were achieved as part of an ultimately successful assault on two shortcomings of the method, namely convergence failures in seemingly random cases, and overprediction of lift coefficient for high aspect-ratio wings. Advances include the implementation of improved panel numerics for the purpose of eliminating the highly non-linear effects of ring vortices around doublet panel edges, and the development of a least squares procedure for damping vortex sheet geometry update instabilities. A variety of cases generated by the computer program implementing the method are presented. These cases are of two types. The first type consists of numerical studies, which verify the underlying mathematical assumptions of the method and moreover show that the results are strongly invariant with respect to such user dependent input as wing panel layout, initial sheet shape, sheet rollup, etc. The second type consists of cases run for the purpose of comparing computed results with experimental data, and these comparisons verify the underlying physical assumptions made by the method.

Johnson, F. T.↗

NASA NTRS1983

Evaluation of factors determining the accuracy of linearized subsonic panel methods

A systematic evaluation of the factors determining the accuracy of linearized subsonic panel methods is presented. In particular, the constant and quadratically varying doublet panel methods are compared for thin and thick surface modelings in two and three dimensions. The sensitivity of results to panel edge and control point locations is studied for both of the methods. The first order convergence of the quadratic doublet method near network edges and the subsequent effect on the Kutta condition is investigated. Results from a quadratic doublet method specifically designed for a vector processing computer are shown.

Thomas, J. L.↗

NASA NTRS1984

Comparison of uniform perturbation solutions and numerical solutions for some potential flows past slender bodies

Approximate solutions for potential flow past an axisymmetric slender body and past a thin airfoil are calculated using a uniform perturbation method and then compared with either the exact analytical solution or the solution obtained using a purely numerical method. The perturbation method is based upon a representation of the disturbance flow as the superposition of singularities distributed entirely within the body, while the numerical (panel) method is based upon a distribution of singularities on the surface of the body. It is found that the perturbation method provides very good results for small values of the slenderness ratio and for small angles of attack. Moreover, for comparable accuracy, the perturbation method is simpler to implement, requires less computer memory, and generally uses less computation time than the panel method. In particular, the uniform perturbation method yields good resolution near the regions of the leading and trailing edges where other methods fail or require special attention.

Wong, T. C.↗

NASA NTRS1985

Comparison of uniform perturbation and numerical solutions for some potential flows past slender bodies

Wong, T.-C.↗

NASA NTRS1990

Application of vortex embedding to aircraft flows

A combined Eulerian/Lagrangian 'vortex embedding' method was applied to two cases. The first case involved compressible flow over a realistic fighter aircraft (X-29 fighter) at low angle of attack, for both subsonic and transonic speeds, with shock. Good agreement was obtained for computed wing surface pressures when compared to flight test data. The second case involved incompressible flow over a delta wing with round leading edges at moderate angles of attack. Strong, concentrated vortices were shown to be shed from the leading edge. The vortex embedding method appears to be an efficient solution procedure for cases where well-defined vortex sheets are shed from surfaces.

Steinhoff, John↗

NASA NTRS1991

Supercritical blade design on stream surfaces of revolution with an inverse method

A method to solve the inverse problem of supercritical blade-to-blade flow on stream surfaces of revolution with variable radius and variable stream surface thickness in a relative system is described. Some aspects of shockless design and of leading edge resolution in the numerical procedure are depicted. Some supercritical compressor cascades were designed and their complete flow field results were compared with computations of two different analysis methods.

Schmidt, E.↗