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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Impact of Interposer Microstructure on Ionic Transport in Liquid-Phase Bicarbonate Electrolysis

The electrochemical reduction of CO 2 (CO 2 RR) is a potentially scalable approach for converting captured carbon dioxide into value-added products. Conventional gas-phase electrolysis systems can suffer from carbonate crossover, which limits the efficiency of the system. Liquid-phase (bi)carbonate electrolysis using bipolar membrane electrode assemblies (BPMMEA) has emerged as a promising alternative. The interposer layer, a porous mass-transport material between the BPM and the catalyst, is an essential component of the MEA, as it allows evolved CO 2 to reach the catalyst surface for reaction. In the absence of this layer, evolved CO 2 generated by the pH swing process at the BPM can be converted back into (bi)carbonate (CO 2 recapture) due to the high bulk pH. Thus, clear design guidelines are needed to maximize CO 2 conversion, minimize CO 2 recapture in the catholyte, and improve energy efficiency. Here, the transport properties of the interposer are systematically characterized by X-ray tomography and symmetric-cell impedance spectroscopy to quantify porosity, tortuosity, and the resulting MacMullin number. We then examine the correlation between these material properties and the electrolyzer performance. We focus on characterizing two commercial porous membrane filters, mixed cellulose ester (MCE) and poly(ether sulfone) (PES).

CO2 electrolysis↗
DOE OSTI2026

Locally purified maximally mixed states at scale: Entanglement pruning and symmetries

Locally Purified Density Operators (LPDOs) are state-of-the-art tensor network ansatze candidates that efficiently represent mixed quantum states at scale. However, given their non-uniqueness, their representational complexity is generally sub-optimal in practical computations. Here, in this work we perform a comprehensive numerical and analytical analysis and resolve this issue in the experimentally relevant limit where noise depolarizes the density operator into a maximally mixed state. To resolve the sub-optimality issue, we analyze two numerical tools, one analytic method, and detail the relations between them. The numerical tools used are fidelity-preserving truncations and isometric gauge transformations leveraging Riemannian optimizations over entropic objective functions. In addition, by invoking the injectivity and symmetry constraints of the maximally mixed LPDO, we also present analytical closed-form expressions for the disentangler and discuss their relation to numerical optimizers. Further, away from the maximally mixed state, our simulations highlight how the truncation threshold smoothly interpolate, as a function of depolarization, between established matrix product results and our new results. Our work shows how, by minimizing the resources required to represent key states of practical interest in experiment, the efficiency of tensor network algorithms can be substantially increased. This paves the path for uncovering tensor network’s fundamental scalability limits and latent potential in representing the wide locus of mixed quantum states that are accessible on near-term quantum devices.

Gangapuram, Amit Jamadagni [Oak Ridge National Lab↗
NASA NTRS2014

Habitat Demonstration Unit (HDU) Vertical Cylinder Habitat

NASA's Constellation Architecture Team defined an outpost scenario optimized for intensive mobility that uses small, highly mobile pressurized rovers supported by portable habitat modules that can be carried between locations of interest on the lunar surface. A compact vertical cylinder characterizes the habitat concept, where the large diameter maximizes usable flat floor area optimized for a gravity environment and allows for efficient internal layout. The module was sized to fit into payload fairings for the Constellation Ares V launch vehicle, and optimized for surface transport carried by the All-Terrain Hex-Limbed Extra-Terrestrial Explorer (ATHLETE) mobility system. Launch and other loads are carried through the barrel to a top and bottom truss that interfaces with a structural support unit (SSU). The SSU contains self-leveling feet and docking interfaces for Tri-ATHLETE grasping and heavy lift. A pressurized module needed to be created that was appropriate for the lunar environment, could be easily relocated to new locations, and could be docked together in multiples for expanding pressurized volume in a lunar outpost. It was determined that horizontally oriented pressure vessels did not optimize floor area, which takes advantage of the gravity vector for full use. Hybrid hard-inflatable habitats added an unproven degree of complexity that may eventually be worked out. Other versions of vertically oriented pressure vessels were either too big, bulky, or did not optimize floor area. The purpose of the HDU vertical habitat module is to provide pressurized units that can be docked together in a modular way for lunar outpost pressurized volume expansion, and allow for other vehicles, rovers, and modules to be attached to the outpost to allow for IVA (intra-vehicular activity) transfer between them. The module is a vertically oriented cylinder with a large radius to allow for maximal floor area and use of volume. The modular, 5- m-diameter HDU vertical habitat module consists of a 2-m-high barrel with 0.6-mhigh end domes forming the 56-cubicmeter pressure vessel, and a 19-squaremeter floor area. The module has up to four docking ports located orthogonally from each other around the perimeter, and up to one docking port each on the top or bottom end domes. In addition, the module has mounting trusses top and bottom for equipment, and to allow docking with the ATHLETE mobility system. Novel or unique features of the HDU vertical habitat module include the nodelike function with multiple pressure hatches for docking with other versions of itself and other modules and vehicles; the capacity to be carried by an ATHLETE mobility system; and the ability to attach inflatable 'attic' domes to the top for additional pressurized volume.

Howe, Alan↗
DOE OSTI2024

LINAC Longitudinal Simulation and Measurement of Output Energy

The Linac at Fermilab, one of the oldest accelerators on-site, plays a crucial role in delivering 400 MeV proton beams to other accelerating facilities. The beam traveling through Linac needs to be carefully monitored for better accelerator operation. One of the key factors of efficient Linac operation is its longitudinal stability. The stability can minimize Linac loss and maximize beam current. For this purpose, I examined the beam's longitudinal profile, which is crucial for proper beam transfer between its two sections. After careful monitoring of the beam through Linac, we need to ensure that it leaves with desired parameters. The beam coming out from the Linac is subsequently injected into the Booster, a synchrotron that relies on dipole magnets to bend the beam at injection. If the output energy of the beam deviates from the expected value, the beam will bend at an incorrect radius, leading to potential beam loss. Therefore, precise regulation of the output energy is critical for the efficient operation of the accelerator. To address this, I have conducted a thorough examination of the Linac longitudinal simulations and data from Beam Position Monitors (BPMs). My objective is to measure and stabilize the output energy and verify its correspondence with the predicted simulation results. All these analyses are important for efficient operation of the accelerator.

Safaryan, Milena↗
DOE OSTI2024

Efficient mapping between void shapes and stress fields using Deep Convolutional Neural Networks with sparse data

Establishing fast and accurate structure-to-property relationships is an important component in the design and discovery of advanced materials. Physics-based simulation models like the finite element method (FEM) are often used to predict deformation, stress, and strain fields as a function of material microstructure in material and structural systems. Such models may be computationally expensive and time intensive if the underlying physics of the system is complex. This limits their application to solve inverse design problems and identify structures that maximize performance. In such scenarios, surrogate models are employed to make the forward mapping computationally efficient to evaluate. However, the high dimensionality of the input microstructure and the output field of interest often renders such surrogate models inefficient, especially when dealing with sparse data. Deep convolutional neural network (CNN) based surrogate models have shown great promise in handling such high-dimensional problems. In this paper, a single ellipsoidal void structure under a uniaxial tensile load represented by a linear elastic, high-dimensional and expensive-to-query, FEM model. We consider two deep CNN architectures, a modified convolutional autoencoder framework with a fully connected bottleneck and a UNet CNN, and compare their accuracy in predicting the von Mises stress field for any given input void shape in the FEM model. Additionally, a sensitivity analysis study is performed using the two approaches, where the variation in the prediction accuracy on unseen test data is studied through numerical experiments by varying the number of training samples from 20 to 100.

surrogate modeling; convolutional neural networks;↗
DOE OSTI2021

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Fully gauge-fixed SU(2) Hamiltonian for quantum simulations

Here, we demonstrate how to construct a fully gauge-fixed lattice Hamiltonian for a pure SU(2) gauge theory. Our work extends upon previous work, where a formulation of an SU(2) lattice gauge theory was developed that is efficient to simulate at all values of the gauge coupling. That formulation utilized maximal-tree gauge, where all local gauge symmetries are fixed and a residual global gauge symmetry remains. By using the geometric picture of an SU(2) lattice gauge theory as a system of rotating rods, we demonstrate how to fix the remaining global gauge symmetry. In particular, the quantum numbers associated with total charge can be isolated by rotating between the lab and body frames using the three Euler angles. The Hilbert space in this new “sequestered” basis partitions cleanly into sectors with differing total angular momentum, which makes gauge-fixing to a particular total charge sector trivial, particularly for the charge-zero sector. In addition to this sequestered basis inheriting the property of being efficient at all values of the coupling, we show that, despite the global nature of the final gauge-fixing procedure, this Hamiltonian can be simulated using quantum resources scaling only polynomially with the lattice volume.

Lattice gauge theory↗
DOE OSTI2014

Exercises in high-dimensional sampling: maximal poisson-disk sampling and k -d darts

In this paper, we review our recent progress on efficient algorithms for generating well-spaced samples of high dimensional data, and for exploring and characterizing these data, the underlying domain, and functions over the domain. To our knowledge, these techniques have not yet been applied to computational topology, but the possible connections are worth considering. In particular, computational topology problems often have difficulty in scaling efficiently, and these sampling techniques have the potential to drastically reduce the size of the data over which these computational topology algorithms must operate. Lastly, we summarize the definition of these sample distributions; algorithms for generating them in low, moderate, and high dimensions; and applications in mesh generation, rendering, motion planning and simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Reinforcement Learning for Distance Maximization in Energy-Constrained Robots

Our goal is to teach a robot to walk in an energy efficient way. Inspired by nature [1], we create a reinforcement learning method that balances distance traveled and energy consumption, which we call “utility.” Further, each step is symmetric to ensure equal strides while walking straight. We achieve our goal by rewarding decisions that lead to the best utility over several training iterations.

Pereira, Luiz Manella↗
DOE OSTI2025

EMPDF : inferring the Milky Way mass with data-driven distribution function in phase space

We introduce the emPDF (empirical distribution function), a novel dynamical modelling method that infers the gravitational potential from kinematic tracers with optimal statistical efficiency under the minimal assumption of steady state. emPDF determines the best-fitting potential by maximizing the similarity between instantaneous kinematics and the time-averaged phase-space distribution function (DF), which is empirically constructed from observation upon the theoretical foundation of oPDF (Han et al. 2016). This approach eliminates the need for presumed functional forms of DFs or orbit libraries required by conventional DF- or orbit-based methods. emPDF stands out for its flexibility, efficiency, and capability in handling observational effects, making it preferable to the popular Jeans equation or other minimal assumption methods, especially for the Milky Way (MW) outer halo where tracers often have limited sample size and poor data quality. We apply emPDF to infer the MW mass profile using Gaia DR3 data of satellite galaxies and globular clusters, obtaining enclosed masses of M (,r) = 26±8, 46±8, 90±13⁠, and 149±40 x 10 10 M ⊙ at r = 30, 50, 100⁠, and 200 kpc, respectively. These are consistent with the updated constraints from simulation-informed DF fitting (Li et al. 2020). While the simulation-informed DF offers superior precision owing to the additional information extracted from simulations, emPDF is independent of such supplementary knowledge and applicable to general tracer populations. emPDF is currently implemented for tracers with complete 6D kinematics within spherical potentials, but it can potentially be extended to address more general problems.

Astrophysics of Galaxies (astro-ph.GA)↗
DOE OSTI2024

OpenStudio Development, Maintenance, and Support

BEM is a key decision support tool for energy efficiency, demand flexibility, and electrification at the building and building stock levels. The OpenStudio SDK maximizes the value of BEM by enhancing the productivity, consistency, and transparency with which it is applied. OpenStudio enables BEM experts to encapsulate domain and process knowledge in such a way that makes it usable by a range of stakeholders.

BEM↗
DOE OSTI2017

Conceptual design of a hybrid neutron-gamma detector for study of β-delayed neutrons at the RIB facility of RIKEN

Here, the conceptual design of the BRIKEN neutron detector at the radioactive ion beam factory (RIBF) of the RIKEN Nishina Center is reported. The BRIKEN setup is a complex system aimed at detecting heavy-ion implants, β particles, γ rays and β-delayed neutrons. The whole setup includes the Advanced Implantation Detection Array (AIDA), two HPGe Clover detectors and up to 166 3 He-filled counters embedded in a high-density polyethylene moderator. The design is quite complex due to the large number and different types of 3 He-tubes involved and the additional constraints introduced by the ancillary detectors for charged particles and γ rays. This article reports on a novel methodology developed for the conceptual design and optimisation of the 3 He-counter array, aiming for the best possible performance in terms of neutron detection. The algorithm is based on a geometric representation of two selected detector parameters of merit, namely, the average neutron detection efficiency and the efficiency flatness as a function of a reduced number of geometric variables. The response of the neutron detector is obtained from a systematic Monte Carlo simulation implemented in GEANT4. The robustness of the algorithm allowed us to design a versatile detection system, which operated in hybrid mode includes the full neutron counter and two clover detectors for high-precision gamma spectroscopy. In addition, the system can be reconfigured into a compact mode by removing the clover detectors and re-arranging the 3 He tubes in order to maximize the neutron detection performance. Both operation modes shows a rather flat and high average efficiency. In summary, we have designed a system which shows an average efficiency for hybrid mode ( 3 He tubes + clovers) of 68.6% and 64% for neutron energies up to 1 and 5 MeV, respectively. For compact mode (only 3 He tubes), the average efficiency is 75.7% and 71% for neutron energies up to 1 and 5 MeV, respectively. The performance of the BRIKEN detection system has been also quantified by means of Monte Carlo simulations with different neutron energy distributions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

WO 3 /CuWO 4 Ratio Controls Open-Circuit Photovoltage and Photocurrent in Type II Heterojunction Solar Fuel Photoelectrodes

WO 3 /CuWO 4 photoelectrodes for the oxygen evolution reaction benefit from a type II heterojunction for charge separation. However, the impact of the WO 3 /CuWO 4 ratio on the photocurrent and the photovoltage is not clear. To probe the effect of composition, Cu x W 1-x O y thin films with variable W:Cu ratio were prepared on FTO by reactive magnetron co-sputtering of W and Cu, followed by air annealing at 500ºC. EDS, XRD, Rietveld refinement, and Raman spectroscopy confirm the presence of crystalline WO 3 and CuWO 4 in the W rich films and increasing amounts of amorphous copper oxides in the Cu rich films. Bandgaps were determined by optical absorption spectroscopy, surface photovoltage spectroscopy (SPS), and photoaction spectra and are found to decrease from 2.7 eV to 1.2 eV with increasing copper oxide content. SPS reveals n-type semiconductor photoanode behavior for WO 3 /CuWO 4 samples and p-type photocathode behavior for CuO x rich films. Photoelectrochemical experiments confirm stable water oxidation with Faraday efficiency near unity for all W rich films and photocurrents that are increasing with CuWO 4 content. Optimal performance is seen for WO 3 /CuWO 4 mixed phases containing 47-75 mass% CuWO 4 . These compositions maximize charge separation at the type II heterojunction interface between the two materials. Additionally, according to incident photon to current efficiency (IPCE) data, the WO 3 improves photon conversion below 350 nm, while CuWO 4 improves conversion at 450-525 nm. Overall, this work shows for the first time how the WO 3 /CuWO 4 ratio controls the photovoltage and the photocurrent in type II heterojunction solar fuel photoelectrodes, and how copper oxides in the copper rich films severely degrade the performance. Furthermore, these results are useful in the context of bulk-heterojunction electrodes for the conversion of solar energy into fuels.

CuWO4↗
NASA NTRS2000

Interference Lattice-based Loop Nest Tilings for Stencil Computations

A common method for improving performance of stencil operations on structured multi-dimensional discretization grids is loop tiling. Tile shapes and sizes are usually determined heuristically, based on the size of the primary data cache. We provide a lower bound on the numbers of cache misses that must be incurred by any tiling, and a close achievable bound using a particular tiling based on the grid interference lattice. The latter tiling is used to derive highly efficient loop orderings. The total number of cache misses of a code is the sum of (necessary) cold misses and misses caused by elements being dropped from the cache between successive loads (replacement misses). Maximizing temporal locality is equivalent to minimizing replacement misses. Temporal locality of loop nests implementing stencil operations is optimized by tilings that avoid data conflicts. We divide the loop nest iteration space into conflict-free tiles, derived from the cache miss equation. The tiling involves the definition of the grid interference lattice an equivalence class of grid points whose images in main memory map to the same location in the cache-and the construction of a special basis for the lattice. Conflicts only occur on the boundaries of the tiles, unless the tiles are too thin. We show that the surface area of the tiles is bounded for grids of any dimensionality, and for caches of any associativity, provided the eccentricity of the fundamental parallelepiped (the tile spanned by the basis) of the lattice is bounded. Eccentricity is determined by two factors, aspect ratio and skewness. The aspect ratio of the parallelepiped can be bounded by appropriate array padding. The skewness can be bounded by the choice of a proper basis. Combining these two strategies ensures that pathologically thin tiles are avoided. They do not, however, minimize replacement misses per se. The reason is that tile visitation order influences the number of data conflicts on the tile boundaries. If two adjacent tiles are visited successively, there will be no replacement misses on the shared boundary. The iteration space may be covered with pencils larger than the size of the cache while avoiding data conflicts if the pencils are traversed by a scanning-face method. Replacement misses are incurred only on the boundaries of the pencils, and the number of misses is minimized by maximizing the volume of the scanning face, not the volume of the tile. We present an algorithm for constructing the most efficient scanning face for a given grid and stencil operator. In two dimensions it is based on a continued fraction algorithm. In three dimensions it follows Voronoi's successive minima algorithm. We show experimental results of using the scanning face, and compare with canonical loop orderings.

VanderWijngaart, Rob F.↗
DOE OSTI2017

Facilitating CCS Business Planning by Extending the Functionality of the SimCCS Integrated System Model

The application of integrated system models for evaluating carbon capture and storage technology has expanded steadily over the past few years. To date, such models have focused largely on hypothetical scenarios of complex source-sink matching involving numerous large-scale CO 2 emitters, and high-volume, continuous reservoirs such as deep saline formations to function as geologic sinks for carbon storage. Though these models have provided unique insight on the potential costs and feasibility of deploying complex networks of integrated infrastructure, there remains a pressing need to translate such insight to the business community if this technology is to ever achieve a truly meaningful impact in greenhouse gas mitigation. Here, we present a new integrated system modelling tool termed SimCCUS aimed at providing crucial decision support for businesses by extending the functionality of a previously developed model called SimCCS. The primary innovation of the SimCCUS tool development is the incorporation of stacked geological reservoir systems with explicit consideration of processes and costs associated with the operation of multiple CO 2 utilization and storage targets from a single geographic location. In such locations provide significant efficiencies through economies of scale, effectively minimizing CO 2 storage costs while simultaneously maximizing revenue streams via the utilization of CO 2 as a commodity for enhanced hydrocarbon recovery.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Above-ground Antineutrino Detection for Nuclear Reactor Monitoring

Antineutrino monitoring of nuclear reactors has been demonstrated many times, however the technique has not as of yet been developed into a useful capability for treaty verification purposes. The most notable drawback is the current requirement that detectors be deployed underground, with at least several meters-water-equivalent of shielding from cosmic radiation. In addition, the deployment of liquid-based detector media presents a challenge in reactor facilities. We are currently developing a detector system that has the potential to operate above ground and circumvent deployment problems associated with a liquid detection media: the system is composed of segments of plastic scintillator surrounded by 6 LiF/ZnS:Ag. ZnS:Ag is a radio-luminescent phosphor used to detect the neutron capture products of lithium-6. Because of its long decay time compared to standard plastic scintillators, pulse-shape discrimination can be used to distinguish positron and neutron interactions resulting from the inverse beta decay (IBD) of antineutrinos within the detector volume, reducing both accidental and correlated backgrounds. Segmentation further reduces backgrounds by identifying the positron’s annihilation gammas, which are absent for most correlated and uncorrelated backgrounds. This work explores different configurations in order to maximize the size of the detector segments without reducing the intrinsic neutron detection efficiency. We believe this technology will ultimately be applicable to potential safeguards scenarios such as those recently described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

GaAs Thermophotovoltaic Patterned Dielectric Back Contact Devices with Improved Sub-Bandgap Reflectance

We demonstrate GaAs thermophotovoltaic (TPV) devices with a patterned dielectric back contact (PDBC) architecture, featuring a dielectric spacer between the semiconductor and back metal contact over most of the back surface for high reflectance, and metal point contacts over a smaller area for electrical conduction. In the TPV application, high sub-bandgap reflectance is needed to reflect unused sub-bandgap photons to the thermal emitter to minimize energy losses in this portion of the thermal spectrum. We explore different PDBC fabrication processes with SU-8 and SiO2 dielectric spacer layers to maximize sub-bandgap reflectance while minimizing series resistance to increase TPV conversion efficiency. We successfully demonstrate GaAs SU-8 PDBC TPV devices with 2200 degrees C blackbody-weighted sub-bandgap reflectance of 94.9% and 96.5% with and without a front metal grid, respectively. This is 0.7% and 2.3% (absolute) higher than the mean sub-bandgap reflectance of 94.2% for GaAs baseline TPV devices with 100% Au back contact with front metal grid. Lower sub-bandgap reflectance in TPV devices with front grids indicates the front grid induces light scattering leading to additional parasitic absorption in the TPV device. We also show that for higher contact coverage fractions, the PDBC reflectance cannot in general be treated by a linear interpolation using simple 1D transfer matrix method modeling and should be treated instead as a diffraction grating by solving Maxwell's equations in 3D.

energy storage↗
DOE OSTI2023

Hybrid Integration of GaP Photonic Crystal Cavities with Silicon-Vacancy Centers in Diamond by Stamp-Transfer

Optically addressable solid-state defects are emerging as some of the most promising qubit platforms for quantum networks. Maximizing photon-defect interaction by nanophotonic cavity coupling is key to network efficiency. We demonstrate fabrication of gallium phosphide 1-D photonic crystal waveguide cavities on a silicon oxide carrier and subsequent integration with implanted silicon-vacancy (SiV) centers in diamond using a stamp-transfer technique. The stamping process avoids diamond etching and allows fine-tuning of the cavities prior to integration. After transfer to diamond, we measure cavity quality factors (Q) of up to 8900 and perform resonant excitation of single SiV centers coupled to these cavities. For a cavity with a Q of 4100, we observe a 3-fold lifetime reduction on-resonance, corresponding to a maximum potential cooperativity of C = 2. In conclusion, these results indicate promise for high photon-defect interaction in a platform which avoids fabrication of the quantum defect host crystal.

Purcell enhancement↗