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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Impact of Sr-Containing Secondary Phases on Oxide Conductivity in Solid-Oxide Electrolyzer Cells

Solid-oxide electrolyzer cells (SOECs) based on a yttria-stabilized zirconia (YSZ) oxide electrolyte produce hydrogen from water with the assistance of excess thermal energy; however, Sr diffusion within the Gd-doped CeO 2 (GDC) barrier layer during processing or operation can lead to the formation of unwanted secondary phases such as SrO and SrZrO 3 . Here, to establish and compare the degree of impact of these phases on SOEC performance, we conduct first-principles calculations to study their bulk oxide conductivities and compare them to that of the YSZ electrolyte. We find that SrO has a low conductivity arising from the poor mobility and low concentration of mobile oxygen vacancies, and its presence in SOECs should therefore be avoided. SrZrO 3 also has a lower oxide conductivity than YSZ; however, this discrepancy is primarily due to lower vacancy concentrations rather than low mobility. We find that sufficient levels of Y-doping on the Zr site can increase oxygen vacancy concentrations in SrZrO 3 to achieve an oxide ionic conductivity on par with that of YSZ, thereby mitigating any potential deleterious effect on transport performance. Energy-dispersive X-ray spectroscopy confirms that Y is the most common minority element present in SrZrO 3 forming near the GDC–YSZ interface, alleviating concerns regarding the impact of SrZrO 3 on device performance. These results from our combined computational–experimental analysis can inform future engineering strategies designed to limit the detrimental effects of Sr-induced secondary phase formation on SOEC performance.

08 HYDROGEN↗
DOE OSTI2022

Performance Evaluations of Noisy Approximate Quantum Fourier Arithmetic

The Quantum Fourier Transform (QFT) grants competitive advantages, especially in resource usage and circuit approximation, for performing arithmetic operations on quantum computers, and offers a potential route towards a numerical quantum-computational paradigm. In this paper, we utilize efficient techniques to implement QFT-based integer addition and multiplications. These operations are fundamental to various quantum applications including Shor’s algorithm, weighted sum optimization problems in data processing and machine learning and quantum algorithms requiring inner products. We carry out performance evaluations of these implementations based on IBM’s superconducting qubit architecture using different compatible noise models. We isolate the sensitivity of the component quantum circuits on both one-/two-qubit gate error rates, and the number of the arithmetic operands’ superposed integer states. We analyze performance, and identify the most effective approximation depths for quantum add and quantum multiply within the given context. We observe significant dependency of the optimal approximation depth on the degree of machine noise and the number of superposed states in certain performance regimes. Finally, we elaborate on the algorithmic challenges - relevant to signed, unsigned, modular and non-modular versions - that could also be applied to current implementations of QFT-based subtraction, division, exponentiation, and their potential tensor extensions. Here, we analyze performance trends in our results and speculate on possible future development within this computational paradigm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Atomistic Investigations of the Effects of Si/Al Ratio and Al Distribution on the Adsorption Selectivity of n -Alkanes in Brønsted-Acid Zeolites

The adsorption of n -alkanes onto Brønsted-acid sites is a key step in the catalytic cracking of alkanes. Employing configurational-bias Monte Carlo simulations, we have investigated how the ratio of equilibrium adsorption constants for central C-C bonds relative to terminal bonds of n -alkanes (i.e., the adsorption selectivity ratio) in Brønsted-acid zeolites is influenced by the Si/Al ratio and the Al distribution. A new computational approach was implemented, and the developed force field was validated by a comprehensive comparison between simulation results and experimental data for a number of Brønsted-acid zeolites. While the adsorption selectivity seems to be relatively insensitive to the Si/Al ratio, our results reveal that the Al distribution plays a crucial role in determining the adsorption selectivity. Changes in the Al distribution result in a change of as much as 2-fold in the adsorption selectivity ratio for n -hexane. The selectivity generally shows larger variations with respect to Al distribution in zeolites with a larger Si/Al ratio. The two factors identified by this work that substantially influence the selectivity ratio are the siting of Al atoms among T-sites and their spatial proximity, and an atomic-level understanding of each of these effects was achieved. The siting of Al atoms at more or less selective T-sites significantly influences the overall selectivity ratio, and Al atoms in close proximity can synergistically enhance the adsorption of central C-C bonds, leading to a higher selectivity ratio relative to isolated Al atoms. Finally, we anticipate that these results will have important implications for future large-scale computational screenings and the development of advanced synthesis approaches to target certain Al distributions in zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Performance evaluations of signed and unsigned noisy approximate quantum Fourier arithmetic

The Quantum Fourier Transform (QFT) grants competitive advantages, especially in resource usage and circuit approximation, for performing arithmetic operations on quantum computers, and offers a potential route toward a numerical quantum-computational paradigm. In this paper, we utilize efficient techniques to implement QFT-based integer addition and multiplications. These operations are fundamental to various quantum applications including Shor’s algorithm, weighted-sum optimization problems in data processing and machine learning, and quantum algorithms requiring inner products. We carry out performance evaluations of these implementations based on IBM’s superconducting-qubit architecture using different compatible noise models. We isolate the sensitivity of the component quantum circuits on both one-/two-qubit gate error rates, and the number of the arithmetic operands’ superposed integer states. We analyze performance and identify the most effective approximation depths for unsigned quantum addition and quantum multiplication within the given context. We then perform a similar analysis of signed addition and compare to the unsigned results. We observe significant dependency of the optimal approximation depth on the degree of machine noise and the number of superposed states in certain performance regimes. Finally, we elaborate on the algorithmic challenges—relevant to signed, unsigned, modular and non-modular versions—that could also be applied to current implementations of QFT-based subtraction, division, exponentiation, and their potential tensor extensions. Here, we analyze the performance trends in our results and speculate on possible future developments within this computational paradigm.

Computational models↗
DOE OSTI2019

Quantum Associative Memory in Hep Track Pattern Recognition

We have entered the Noisy Intermediate-Scale Quantum Era. A plethora of quantum processor prototypes allow evaluation of potential of the Quantum Computing paradigm in applications to pressing computational problems of the future. Growing data input rates and detector resolution foreseen in High-Energy LHC (2030s) experiments expose the often high time and/or space complexity of classical algorithms. Quantum algorithms can potentially become the lower-complexity alternatives in such cases. In this work we discuss the potential of Quantum Associative Memory (QuAM) in the context of LHC data triggering. We examine the practical limits of storage capacity, as well as store and recall errorless efficiency, from the viewpoints of the state-of-the-art IBM quantum processors and LHC real-time charged track pattern recognition requirements. We present a software prototype implementation of the QuAM protocols and analyze the topological limitations for porting the simplest QuAM instances to the public IBM 5Q and 14Q cloud-based superconducting chips.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dispatch Manager for NEML2 Constitutive Model Calculations Embedded in MOOSE

This report describes the extended capabilities of the NEML2 constitutive modeling library, including a flexible and efficient work dispatching system designed to leverage both CPU and GPU resources. This enhancement addresses one of the primary computational challenges in large-scale simulations: the ability to distribute and execute batches of material model evaluations across heterogeneous computing devices. The new dispatch system introduces a modular set of dispatcher and scheduler classes that coordinate the flow of data and execution between devices. The dispatcher is responsible for efficiently packaging work, managing device-specific memory operations, and synchronizing results. This modularity allows for extensibility, making it straightforward to integrate additional computing backends in the future. From an implementation standpoint, the dispatcher system interfaces seamlessly with NEML2's existing models. They handle device-aware tensor operations, optimize memory transfers, and support asynchronous execution when applicable. This design ensures that batches of material points can be evaluated concurrently, substantially improving throughput compared to previous single-device or serial implementations. These improvements not only enhance the raw performance of NEML2 but also improve its usability in multiscale and high-fidelity simulations, where the simultaneous evaluation of large material point batches is critical. Benchmarks included in the report demonstrate the system’s scalability, highlighting its effectiveness when leveraging modern GPU architectures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

CERES: CRISPR Engineering for the Rapid Enhancement of Strains

Previous strain development efforts for cyanobacteria have failed to achieve the necessary productivities needed to support economic biofuel production. We proposed to develop CRISPR Engineering for Rapid Enhancement of Strains (CERES). We developed genetic and computational tools to enable future high-throughput screening of CRISPR interference (CRISPRi) libraries in the cyanobacterium Synechococcus sp. PCC 7002, including: (1) Operon- SEQer: an ensemble of algorithms for predicting operon pairs using RNA-seq data, (2) experimental characterization and machine learning prediction of gRNA design rules for CRISPRi, and (3) a shuttle vector for gene expression. These tools lay the foundation for CRISPR library screening to develop cyanobacterial strains that are optimized for growth or metabolite production under a wide range of environmental conditions. The optimization of cyanobacterial strains will directly advance U.S. energy and climate security by enabling domestic biofuel production while simultaneously mitigating atmospheric greenhouse gases through photoautotrophic fixation of carbon dioxide.

09 BIOMASS FUELS↗
NASA NTRS2004

Image-Based Computational Fluid Dynamics in Blood Vessel Models: Toward Developing a Prognostic Tool to Assess Cardiovascular Function Changes in Prolonged Space Flights

One of NASA's objectives is to be able to perform a complete, pre-flight, evaluation of cardiovascular changes in astronauts scheduled for prolonged space missions. Computational fluid dynamics (CFD) has shown promise as a method for estimating cardiovascular function during reduced gravity conditions. For this purpose, MRI can provide geometrical information, to reconstruct vessel geometries, and measure all spatial velocity components, providing location specific boundary conditions. The objective of this study was to investigate the reliability of MRI-based model reconstruction and measured boundary conditions for CFD simulations. An aortic arch model and a carotid bifurcation model were scanned in a 1.5T Siemens MRI scanner. Axial MRI acquisitions provided images for geometry reconstruction (slice thickness 3 and 5 mm; pixel size 1x1 and 0.5x0.5 square millimeters). Velocity acquisitions provided measured inlet boundary conditions and localized three-directional steady-flow velocity data (0.7-3.0 L/min). The vessel walls were isolated using NIH provided software (ImageJ) and lofted to form the geometric surface. Constructed and idealized geometries were imported into a commercial CFD code for meshing and simulation. Contour and vector plots of the velocity showed identical features between the MRI velocity data, the MRI-based CFD data, and the idealized-geometry CFD data, with less than 10% differences in the local velocity values. CFD results on models reconstructed from different MRI resolution settings showed insignificant differences (less than 5%). This study illustrated, quantitatively, that reliable CFD simulations can be performed with MRI reconstructed models and gives evidence that a future, subject-specific, computational evaluation of the cardiovascular system alteration during space travel is feasible.

Chatzimavroudis, George P.↗
NASA NTRS1975

Study of USGS/NASA land use classification system

The results of a computer mapping project using LANDSAT data and the USGS/NASA land use classification system are summarized. During the computer mapping portion of the project, accuracies of 67 percent to 79 percent were achieved using Level II of the classification system and a 4,000 acre test site centered on Douglasville, Georgia. Analysis of response to a questionaire circulated to actual and potential LANDSAT data users reveals several important findings: (1) there is a substantial desire for additional information related to LANDSAT capabilities; (2) a majority of the respondents feel computer mapping from LANDSAT data could aid present or future projects; and (3) the costs of computer mapping are substantially less than those of other methods.

Spann, G. W.↗
DOE OSTI2021

Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure

High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al+Na):Si substitutions in a simplified nuclear waste model glass (ISG, International Simple Glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27Al, 23Na, 29Si, and 11B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short-range (e.g., bond distance, coordination number, etc.) and medium-range (e.g., oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation-oxygen pairs are relatively insensitive to Al:Si and (Al+Na):Si substitutions with the exception of the B-O pair. Additionally, the Al:Si substitution results in an increase of tri-bridging oxygen species, while (Al+Na):Si substitution creates non-bridging oxygen species. Charge compensator preferences were found for Si-[NBO] (Na+), [3]B-[NBO] (Na+), [4]B (mostly Ca2+), [4]Al (nearly equally split Na+ and Ca2+), and [6]Zr (mostly Ca2+). The network former-BO-network former linkages preferences were also tabulated; Si-O-Al and Al-O-Al were preferred at the expense of lower Si-O-[3]B and [3]B-O-[3]B linkages. These results provide insights on the structural origins of property changes such as glass transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

Lu, Xiaonan↗
NASA NTRS1977

Analysis of rocket engine injection combustion processes

Mixing methodology improvement for the JANNAF DER and CICM injection/combustion analysis computer programs was accomplished. ZOM plane prediction model development was improved for installation into the new standardized DER computer program. An intra-element mixing model developing approach was recommended for gas/liquid coaxial injection elements for possible future incorporation into the CICM computer program.

Salmon, J. W.↗
NASA NTRS2014

Future Antarctic Bed Topography and Its Implications for Ice Sheet Dynamics

The Antarctic bedrock is evolving as the solid Earth responds to the past and ongoing evolution of the ice sheet. A recently improved ice loading history suggests that the Antarctic Ice Sheet (AIS) has generally been losing its mass since the Last Glacial Maximum. In a sustained warming climate, the AIS is predicted to retreat at a greater pace, primarily via melting beneath the ice shelves.We employ the glacial isostatic adjustment (GIA) capability of the Ice Sheet System Model (ISSM) to combine these past and future ice loadings and provide the new solid Earth computations for the AIS.We find that past loading is relatively less important than future loading for the evolution of the future bed topography. Our computations predict that the West Antarctic Ice Sheet (WAIS) may uplift by a few meters and a few tens of meters at years AD 2100 and 2500, respectively, and that the East Antarctic Ice Sheet is likely to remain unchanged or subside minimally except around the Amery Ice Shelf. The Amundsen Sea Sector in particular is predicted to rise at the greatest rate; one hundred years of ice evolution in this region, for example, predicts that the coastline of Pine Island Bay will approach roughly 45mmyr−1 in viscoelastic vertical motion. Of particular importance, we systematically demonstrate that the effect of a pervasive and large GIA uplift in the WAIS is generally associated with the flattening of reverse bed slope, reduction of local sea depth, and thus the extension of grounding line (GL) towards the continental shelf. Using the 3-D higher-order ice flow capability of ISSM, such a migration of GL is shown to inhibit the ice flow. This negative feedback between the ice sheet and the solid Earth may promote stability in marine portions of the ice sheet in the future.

ice dynamics↗
DOE OSTI2021

Sterile neutrino dark matter and leptogenesis in Left-Right Higgs Parity

The standard model Higgs quartic coupling vanishes at (10 9 – 10 13 ) GeV. We study SU(2) L × SU(2) R × U(1) B–L theories that incorporate the Higgs Parity mechanism, where this becomes the scale of Left-Right symmetry breaking, $v_R$. Furthermore, these theories solve the strong CP problem and predict three right-handed neutrinos. We introduce cosmologies where SU(2) R × U(1) B–L gauge interactions produce right-handed neutrinos via the freeze-out or freeze-in mechanisms. In both cases, we find the parameter space where the lightest right-handed neutrino is dark matter and the decay of a heavier one creates the baryon asymmetry of the universe via leptogenesis. A theory of flavor is constructed that naturally accounts for the lightness and stability of the right-handed neutrino dark matter, while maintaining sufficient baryon asymmetry. The dark matter abundance and successful natural leptogenesis require vR to be in the range (10 10 – 10 13 ) GeV for freeze-out, in remarkable agreement with the scale where the Higgs quartic coupling vanishes, whereas freeze-in requires $v_R$ ≳ 109 GeV. The allowed parameter space can be probed by the warmness of dark matter, precise determinations of the top quark mass and QCD coupling by future colliders and lattice computations, and measurement of the neutrino mass hierarchy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Analysis-Specific Fast Simulation at the LHC with Deep Learning

Abstract We present a fast-simulation application based on a deep neural network, designed to create large analysis-specific datasets. Taking as an example the generation of W + jet events produced in $$\sqrt{s}=$$ s = 13 TeV proton–proton collisions, we train a neural network to model detector resolution effects as a transfer function acting on an analysis-specific set of relevant features, computed at generation level, i.e., in absence of detector effects. Based on this model, we propose a novel fast-simulation workflow that starts from a large amount of generator-level events to deliver large analysis-specific samples. The adoption of this approach would result in about an order-of-magnitude reduction in computing and storage requirements for the collision simulation workflow. This strategy could help the high energy physics community to face the computing challenges of the future High-Luminosity LHC.

Chen, C.↗
DOE OSTI2022

Programming approaches for scalability, performance, and portability of combustion physics codes

Here, this paper presents the process, strategy, and results associated with porting a typical combustion physics flow solver to current state-of-the-art and future massively-parallel computer architectures. Major focus is placed on the distinct algorithmic structure of these types of codes and how it can be integrated with modern programming paradigms for heterogeneous platforms (i.e., distributed many-core systems with accelerators). An end-to-end case study is presented that exemplifies the process in a generic manner, which then serves as a clear guide with respect to the strategy and best practices leading to a robust and adaptable framework that performs well, is durable over time, is portable, and requires minimal human-effort. This end is accomplished beginning with the use of a mature, validated, structured, multiblock code framework optimized for application of both Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS). This code has been ported to a variety of platforms over the past decade, including most recently the Oak Ridge Leadership Computing Facility’s “Summit” Platform. The experience gained on these multiple platforms provides general insights and thus the results presented are not specific to any one code or platform other than the overarching trend toward distributed many-core systems with accelerators in order to move toward exascale performance. The resultant performance and scalability of the ported code is demonstrated on a real-world application; a state-of-the-art rotating detonation rocket engine simulation that matches the complex geometry and boundary conditions imposed as part of a companion experimental campaign.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multiphysics modeling of printed surface acoustic wave thermometers

Surface acoustic wave (SAW) transducers are a class of sensors and actuators that operate on the fundamental principle of piezoelectricity. Aerosol jet printing and other additive manufacturing techniques have resulted in the low-cost fabrication of low-power and small-footprint SAW devices that are suitable for sensing in high-temperature and radioactive environments. In this work, we developed a series of temperature-dependent finite element models for a SAW transducer consisting of printed silver interdigitated transducers (IDTs) deposited onto piezoelectric lithium niobate. Modeling accuracy was evaluated experimentally from room temperature to 200 °C using an aerosol-jet-printed SAW thermometer. A time-domain study enabled visualization of the wave propagation and successfully guided the denoising of the scattering parameter measurement. Additionally, frequency-domain models using traditional modal analysis or the unique port boundary condition feature in COMSOL Multiphysics accurately predicted the temperature-driven natural frequency drift in the SAW thermometer. The finite element models developed in this study serve to facilitate the computer-aided design of future SAW transducers for applications in harsh environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)

In this work, we implement a local pair natural orbitalbased coupled-cluster method through the full treatment of quadruple excitations (CCSDTQ). The domain-based local pair natural orbital (DLPNO) approach, which has successfully been applied to lower levels of coupled-cluster theory, is utilized in our algorithm, and thus our algorithm is called DLPNO-CCSDTQ. For simplicity in the working equations and in the implementation, we t 1 -dress the twoelectron integrals as well as Fock matrix elements. Our method can recover CCSDTQ-CCSDT and CCSDTQ-CCSDT(Q) energy differences on the order of 0.01−0.05 kcal mol −1 , even at a loose quadruples natural orbital (QNO) occupation number cutoff of 3.33 × 10 −6 . To highlight the capabilities of our code and its potential future applications, we showcase computations that would be intractable with canonical CCSDTQ, such as the benzene dimer, (H 2 O) 17 , and adamantane. With sufficient computing resources, computations up to 15 heavy atoms (40 atoms overall) may be feasible for fully bonded 3D systems.

Cluster chemistry↗
DOE OSTI2022

Global Sensitivity Analysis Using the Ultra‐Low Resolution Energy Exascale Earth System Model

Abstract For decades, Arctic temperatures have increased twice as fast as average global temperatures. As a first step toward quantifying parametric uncertainty in Arctic climate, we performed a variance‐based global sensitivity analysis (GSA) using a fully coupled, ultra‐low resolution (ULR) configuration of version 1 of the U.S. Department of Energy's Energy Exascale Earth System Model (E3SMv1). Specifically, we quantified the sensitivity of six quantities of interests (QOIs), which characterize changes in Arctic climate over a 75 year period, to uncertainties in nine model parameters spanning the sea ice, atmosphere, and ocean components of E3SMv1. Sensitivity indices for each QOI were computed with a Gaussian process emulator using 139 random realizations of the random parameters and fixed preindustrial forcing. Uncertainties in the atmospheric parameters in the Cloud Layers Unified by Binormals (CLUBB) scheme were found to have the most impact on sea ice status and the larger Arctic climate. Our results demonstrate the importance of conducting sensitivity analyses with fully coupled climate models. The ULR configuration makes such studies computationally feasible today due to its low computational cost. When advances in computational power and modeling algorithms enable the tractable use of higher‐resolution models, our results will provide a baseline that can quantify the impact of model resolution on the accuracy of sensitivity indices. Moreover, the confidence intervals provided by our study, which we used to quantify the impact of the number of model evaluations on the accuracy of sensitivity estimates, have the potential to inform the computational resources needed for future sensitivity studies.

54 ENVIRONMENTAL SCIENCES↗