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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Inference-Based Quantum Sensing

In a standard quantum sensing (QS) task one aims at estimating an unknown parameter θ, encoded into an n-qubit probe state, via measurements of the system. The success of this task hinges on the ability to correlate changes in the parameter to changes in the system response $\mathscr{R}$⁡(θ) (i.e., changes in the measurement outcomes). For simple cases the form of $\mathscr{R}$⁡(θ) is known, but the same cannot be said for realistic scenarios, as no general closed-form expression exists. Here, in this Letter, we present an inference-based scheme for QS. We show that, for a general class of unitary families of encoding, $\mathscr{R}$⁡(θ) can be fully characterized by only measuring the system response at 2⁢n+1 parameters. This allows us to infer the value of an unknown parameter given the measured response, as well as to determine the sensitivity of the scheme, which characterizes its overall performance. We show that inference error is, with high probability, smaller than δ, if one measures the system response with a number of shots that scales only as Ω⁢(log 3 ⁡(n)/δ 2 ). Furthermore, the framework presented can be broadly applied as it remains valid for arbitrary probe states and measurement schemes, and, even holds in the presence of quantum noise. We also discuss how to extend our results beyond unitary families. Finally, to showcase our method we implement it for a QS task on real quantum hardware, and in numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Radiative Corrections to Superallowed β Decays in Effective Field Theory

The accuracy of V u d determinations from superallowed β decays critically hinges on control over radiative corrections. Recently, substantial progress has been made on the single-nucleon, universal corrections, while nucleus-dependent effects, typically parametrized by a quantity δ NS , are much less well constrained. Here, we lay out a program to evaluate this correction from effective field theory (EFT), highlighting the dominant terms as predicted by the EFT power counting. Moreover, we compare the results to a dispersive representation of δ NS and show that the expected momentum scaling applies even in the case of low-lying intermediate states. Our EFT framework paves the way toward calculations of δ NS and thereby addresses the dominant uncertainty in V u d . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

High-throughput determination of Hubbard $U$ and Hund $J$ values for transition metal oxides via the linear response formalism

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high-throughput computational analysis of the U and J values for transition metal d-electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high-throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. Here, to demonstrate an application of this workflow, the spin-canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O-p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment

36 MATERIALS SCIENCE↗
DOE OSTI2023

Learning to Predict Arbitrary Quantum Processes

We present an efficient machine-learning (ML) algorithm for predicting any unknown quantum process ℰ over 𝑛 qubits. For a wide range of distributions 𝒟 on arbitrary 𝑛-qubit states, we show that this ML algorithm can learn to predict any local property of the output from the unknown process ℰ, with a small average error over input states drawn from 𝒟. The ML algorithm is computationally efficient even when the unknown process is a quantum circuit with exponentially many gates. Our algorithm combines efficient procedures for learning properties of an unknown state and for learning a low-degree approximation to an unknown observable. The analysis hinges on proving new norm inequalities, including a quantum analogue of the classical Bohnenblust-Hille inequality, which we derive by giving an improved algorithm for optimizing local Hamiltonians. Numerical experiments on predicting quantum dynamics with evolution time up to 10 6 and system size up to 50 qubits corroborate our proof. Overall, our results highlight the potential for ML models to predict the output of complex quantum dynamics much faster than the time needed to run the process itself.

quantum computation↗
DOE OSTI2023

Monomeric crystal structure of the vaccine carrier protein CRM 197 and implications for vaccine development

CRM 197 is a genetically detoxified mutant of diphtheria toxin (DT) that is widely used as a carrier protein in conjugate vaccines. Protective immune responses to several bacterial diseases are obtained by coupling CRM 197 to glycans from these pathogens. Wild-type DT has been described in two oligomeric forms: a monomer and a domain-swapped dimer. Their proportions depend on the chemical conditions and especially the pH, with a large kinetic barrier to interconversion. A similar situation occurs in CRM 197 , where the monomer is preferred for vaccine synthesis. Despite 30 years of research and the increasing application of CRM 197 in conjugate vaccines, until now all of its available crystal structures have been dimeric. Here, CRM 197 was expressed as a soluble, intracellular protein in an Escherichia coli strain engineered to have an oxidative cytoplasm. The purified product, called EcoCRM, remained monomeric throughout crystallization. The structure of monomeric EcoCRM is reported at 2.0 Å resolution with the domain-swapping hinge loop (residues 379–387) in an extended, exposed conformation, similar to monomeric wild-type DT. The structure enables comparisons across expression systems and across oligomeric states, with implications for monomer–dimer interconversion and for the optimization of conjugation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

3D domain swapping in the TIM barrel of the α subunit of Streptococcus pneumoniae tryptophan synthase

Tryptophan synthase catalyzes the last two steps of tryptophan biosynthesis in plants, fungi and bacteria. It consists of two protein chains, designated α and β, encoded by trpA and trpB genes, that function as an αββα complex. Structural and functional features of tryptophan synthase have been extensively studied, explaining the roles of individual residues in the two active sites in catalysis and allosteric regulation. TrpA serves as a model for protein-folding studies. In 1969, Jackson and Yanofsky observed that the typically monomeric TrpA forms a small population of dimers. Dimerization was postulated to take place through an exchange of structural elements of the monomeric chains, a phenomenon later termed 3D domain swapping. The structural details of the TrpA dimer have remained unknown. Here, the crystal structure of the Streptococcus pneumoniae TrpA homodimer is reported, demonstrating 3D domain swapping in a TIM-barrel fold for the first time. The N-terminal domain comprising the H0–S1–H1–S2 elements is exchanged, while the hinge region corresponds to loop L2 linking strand S2 to helix H2′. The structural elements S2 and L2 carry the catalytic residues Glu52 and Asp63. As the S2 element is part of the swapped domain, the architecture of the catalytic apparatus in the dimer is recreated from two protein chains. The homodimer interface overlaps with the α–β interface of the tryptophan synthase αββα heterotetramer, suggesting that the 3D domain-swapped dimer cannot form a complex with the β subunit. In the crystal, the dimers assemble into a decamer comprising two pentameric rings.

3D domain swapping↗
DOE OSTI2022

How Distinct Structural Flexibility within SARS-CoV-2 Spike Protein Reveals Potential Therapeutic Targets

The emergence and rapid worldwide spread of the novel coronavirus disease, COVID-19, has prompted concerted efforts to find successful treatments. The causative virus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), uses its spike (S) protein to gain entry into host cells. Therefore, the S protein presents a viable target to develop a directed therapy. Here, we deployed an integrated artificial intelligence with all-atom molecular dynamics simulation approach to provide new details of the S protein structure. Based on a comprehensive structural analysis of S proteins from SARS-CoV-2 and previous human coronaviruses, we found that the protomer state of S proteins is structurally flexible. Without the presence of a stabilizing beta sheet from another protomer chain, two regions in the S2 domain and the hinge connecting the S1 and S2 subunits lose their secondary structures. Interestingly, the region in the S2 domain was previously identified as an immunodominant site in the SARS-CoV-1 S protein. We anticipate that the molecular details elucidated here will assist in effective therapeutic development for COVID-19.

Chen, Serena↗
DOE OSTI2021

Understanding Quantum Control Processor Capabilities and Limitations through Circuit Characterization

Continuing the scaling of quantum computers hinges on building classical control hardware pipelines that are scalable, extensible, and provide real time response. The instruction set architecture (ISA) of the control processor provides functional abstractions that map high-level semantics of quantum programming languages to low-level pulse generation by hardware. Here, we provide a methodology to quantitatively assess the effectiveness of the ISA to encode quantum circuits for intermediate-scale quantum devices with O(10 2 ) qubits. The characterization model that we define reflects performance, the ability to meet timing constraint implications, scalability for future quantum chips, and other important considerations making them useful guides for future designs. Using our methodology, we propose scalar (QUASAR) and vector (qV) quantum ISAs as extensions and compare them with other ISAs in metrics such as circuit encoding efficiency, the ability to meet real-time gate cycle requirements of quantum chips, and the ability to scale to more qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Novel Technique for Developing Linearized Convex System Models from Experimentally Derived Data

This paper presents a novel technique for generating a convex system model from an experimentally derived data set which features variance among repeated measurements. The convex system model developed as a test case characterizes the dynamic system losses of a vanadium redox flow battery as a function of the active power output and the battery state of charge. The technique hinges on a pre-cleaning via clustering procedure which precedes the formation of a planar convex hull comprised of triangular simplices. The clustering procedure efficiently reduces the experimental data set while mitigating variance among repeated measurements and removes outliers. Ultimately, the lower evelope of the planar convex hull serves as the desired convex system model. The proposed technique reduces systematic model error which is otherwise present when directly developing a planar convex hull model based on an unreduced data set.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗
DOE OSTI2022

Online State Estimation for Time-Varying Systems

The paper investigates the problem of estimating the state of a time-varying system with a linear measurement model; in particular, the paper considers the case where the number of measurements available can be smaller than the number of states. In lieu of a batch linear least-squares (LS) approach well-suited for static networks, where a sufficient number of measurements could be collected to obtain a full-rank design matrix the paper proposes an online algorithm to estimate the possibly time-varying state by processing measurements as and when available. The design of the algorithm hinges on a generalized LS cost augmented with a proximal-point-type regularization. With the solution of the regularized LS problem available in closed-form, the online algorithm is written as a linear dynamical system where the state is updated based on the previous estimate and based on the new available measurements. Conditions under which the algorithmic steps are in fact a contractive mapping are shown, and bounds on the estimation error are derived for different noise models. Numerical simulations are provided to corroborate the analytical findings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Enhancing Short-Term Flexibility through Characterization of HVDC Transmission Systems

Efficient power grid operation hinges on maintaining safety and reliability through adaptable system flexibility standards. However, in a future power grid characterized by extensive renewable energy integration, conventional system flexibility and predetermined requirements may falter under extreme conditions. This paper addresses the formidable challenge of sustaining secure and dependable power grid operations under these circumstances, emphasizing the role of controllable high voltage direct current (HVdc) transmission systems in amplifying overall system flexibility and tackling operational complexities. To quantitatively assess short-term flexibility and its associated economic benefits from HVdc within specific regions, we propose a Power Flow Distribution Factors (PTDFs) based approach. This methodology takes into account both dispatchable generators and HVdc systems, pinpointing their contributions. Through an analysis of the Western Electricity Coordinating Council (WECC) system, we demonstrate the practical application of this approach to scrutinize the impacts of existing and future HVdc lines.

Operational Flexibility, Multi-terminal HVdc, tran↗
DOE OSTI2024

Market Implications of Alternative Operating Reserve Modeling in Wholesale Electricity Markets

Pricing and settlement mechanisms are crucial for efficient resource allocation, investment incentives, market competition, and regulatory oversight. In the United States, Regional Transmission Operators (RTOs) adopts a uniform pricing scheme that hinges on the marginal costs of supplying additional electricity. This study investigates the pricing and settlement impacts of alternative reserve constraint modeling, highlighting how even slight variations in the modeling of constraints can drastically alter market clearing prices, reserve quantities, and revenue outcomes. Focusing on the diverse market designs and assumptions in ancillary services by U.S. RTOs, particularly in relation to capacity sharing and reserve substitutions, the research examines four distinct models that combine these elements based on a large-scale synthetic power system test data. Our study provides a critical insight into the economic implications and the underlying factors of these alternative reserve constraints through market simulations and data analysis.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Real-Time Distribution System State Estimation with Asynchronous Measurements

We report state estimation is a fundamental task in power systems. Although distribution systems are increasingly equipped with sensing devices and smart meters, measurements are typically reported at different rates and asynchronously; these aspects pose severe strains on workhorse state estimation algorithms, which are designed to process batches of data collected in a synchronous manner from all the measurement units. In this paper, we develop a novel state estimation algorithm to continuously update the estimate of the state based on measurements received in an asynchronous manner from measurement units. The synthesis of the algorithm hinges on a proximal-point type method, implemented in an online fashion, and capable of processing measurements received sequentially from sensors. A performance analysis is presented by providing bounds on the estimation error in terms of the mean and variance that hold at each iteration and asymptotically. The scheme is also compared with a more traditional Weighted Least Squares estimator that compensates for the lack of measurement data by using, as pseudo measurements, the measurement retrieved during a certain time window. Numerical simulations on the IEEE 37-bus feeder corroborate the analytical findings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

A General Framework for Progressive Data Compression and Retrieval

In scientific simulations, observations, and experiments, the transfer of data to and from disk and across networks has become a major bottleneck for data analysis and visualization. Compression techniques have been employed to tackle this challenge, but traditional lossy methods often demand conservative error tolerances to meet the numerical accuracy requirements of both anticipated and unknown data analysis tasks. Progressive data compression and retrieval has emerged as a promising solution, where each analysis task dictates its own accuracy needs. However, few analysis algorithms inherently support progressive data processing, and adapting compression techniques, file formats, client/server frameworks, and APIs to support progressivity can be challenging. Here, this paper presents a framework that enables progressive-precision data queries for any data compressor or numerical representation. Our strategy hinges on a multi-component representation that successively reduces the error between the original and compressed field, allowing each field in the progressive sequence to be expressed as a partial sum of components. We have implemented this approach with four established scientific data compressors and assessed its effectiveness using real-world data sets from the SDRBench collection. The results show that our framework competes in accuracy with the standalone compressors it is based upon. Additionally, (de)compression time is proportional to the number of components requested by the user. Finally, our framework allows for fully lossless compression using lossy compressors when a sufficient number of components are employed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Constraining long‐term model predictions for woody growth using tropical tree rings

The strength and persistence of the tropical carbon sink hinges on the long-term responses of woody growth to climatic variations and increasing CO 2 . However, the sensitivity of tropical woody growth to these environmental changes is poorly understood, leading to large uncertainties in growth predictions. Here, we used tree ring records from a Southeast Asian tropical forest to constrain ED2.2-hydro, a terrestrial biosphere model with explicit vegetation demography. Specifically, we assessed individual-level woody growth responses to historical climate variability and increases in atmospheric CO 2 (C a ). When forced with historical C a , ED2.2-hydro reproduced the magnitude of increases in intercellular CO 2 concentration (a major determinant of photosynthesis) estimated from tree ring carbon isotope records. In contrast, simulated growth trends were considerably larger than those obtained from tree rings, suggesting that woody biomass production efficiency (WBPE = woody biomass production:gross primary productivity) was overestimated by the model. The estimated WBPE decline under increasing C a based on model-data discrepancy was comparable to or stronger than (depending on tree species and size) the observed WBPE changes from a multi-year mature-forest CO 2 fertilization experiment. In addition, we found that ED2.2-hydro generally overestimated climatic sensitivity of woody growth, especially for late-successional plant functional types. The model-data discrepancy in growth sensitivity to climate was likely caused by underestimating WBPE in hot and dry years due to commonly used model assumptions on carbon use efficiency and allocation. To our knowledge, this is the first study to constrain model predictions of individual tree-level growth sensitivity to C a and climate against tropical tree-ring data. Our results suggest that improving model processes related to WBPE is crucial to obtain better predictions of tropical forest responses to droughts and increasing C a . Finally, more accurate parameterization of WBPE will likely reduce the stimulation of woody growth by C a rise predicted by biosphere models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Structure and sequence evolution in the pennycress ( Thlaspi arvense ) pangenome

Eukaryotic genomes harbor many forms of variation, including nucleotide diversity and structural polymorphisms, which experience natural selection and contribute to genome evolution and biodiversity. Harnessing this variation for agriculture hinges on our ability to detect, quantify, catalog, and deploy genetic diversity. Here, we explore seven complete genomes of the emerging biofuel crop pennycress ( Thlaspi arvense ) drawn from across the species' current genetic diversity to catalog variation in genome structure and content. Across this new pangenome resource, we find contrasting evolutionary modes in different genomic zones. Gene-poor, repeat-rich pericentromeric regions experience frequent rearrangements, including repeated centromere repositioning. By contrast, conserved gene-dense chromosome arms maintain large-scale synteny across accessions even in fast-evolving NOD-like receptor immune genes, where microsynteny breaks down across species, but gene cluster positioning macrosynteny is maintained. Our findings highlight that multiple elements of the genome experience dynamic evolution that conserves functional content on the chromosome scale but allows repositioning and presence–absence variation on a local scale. This diversity is invisible to classical reference-based strategies and highlights the strength and utility of pangenomic resources. These results provide a valuable case study of rapid genomic structural evolution within a species and powerful resources for crop development in an emerging biofuel crop.

Thlaspi arvense↗
DOE OSTI2024

Selective Deposition and Fusion of AISI 316L: An Additive Manufacturing Process for Space Environments via Direct Ink Writing and Laser Processing

Unlocking the potential of additive manufacturing (AM) for space exploration hinges on overcoming key challenges, notably the ability to manufacture or repair parts on-site during exploration missions with consideration of quality, feedstock utilization, and challenges involved in microgravity environments. While there are multiple efforts to investigate the use of existing metal AM processes such as powder bed fusion (PBF), directed energy deposition (DED), and filament-based material extrusion, each process comes with a different set of challenges in space environments. Here, in this work, we introduce a new AM method that integrates the benefits of direct ink writing (DIW) to selectively deposit metallic pastes with laser-based processing to locally debind and subsequently melt and fuse metal powder, layer by layer, enabling the manufacturing of AISI 316L samples with densities exceeding 99.0%. The impact of process parameters on single-track dimensions, surface morphology, and porosity was characterized. The efficacy of laser debinding was assessed via secondary-ion mass spectrometry, permitting the carbon content to be estimated at 0.0152%, which is safely below the acceptable limit (0.03 wt%) for AISI 316L.

36 MATERIALS SCIENCE↗