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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 OSTI2018

Methods for analysing the quality of the element base of quantum information technologies

Methods for analysing the quality of the element base of quantum information technologies are considered. Methods for simulating quantum operations with allowance for quantum noise, based on the formalism of quantum operations (operator sum method and Choi – Jamiolkowski isomorphism), are described. Results of simulating some one- and two-qubit quantum transformations with allowance for the amplitude and phase relaxation and the presence of depolarising noise are reported. The quantum state tomography, based on the root approach and maximum likelihood method, is considered. The method of guaranteed estimation of quantum tomography accuracy, which implies quantitative estimation of measurement results, is described. Tomography of a single-qubit transformation on a superconducting quantum processor (IBM) is performed. The practical purpose of the study is to provide high quality and efficiency of quantum information technologies. The results obtained can be used to improve the quality of logic gates of quantum computers and debug the procedures of quantum state control in quantum cryptography problems. The bibliography includes 28 references. (quantum technology)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Josephson Thermal Memory

In this work, we propose a superconducting thermal memory device that exploits the thermal hysteresis in a flux-controlled temperature-biased superconducting quantum-interference device (SQUID). This system reveals a flux-controllable temperature bistability, which can be used to define two well-distinguishable thermal logic states. We discuss a suitable writing-reading procedure for these memory states. The time of the memory writing operation is expected to be on the order of approximately 0.2 ns for a Nb-based SQUID in thermal contact with a phonon bath at 4.2 K. We suggest a noninvasive readout scheme for the memory states based on the measurement of the effective resonance frequency of a tank circuit inductively coupled to the SQUID. The proposed device paves the way for a practical implementation of thermal logic and computation. The advantage of this proposal is that it represents also an example of harvesting thermal energy in superconducting circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Unveiling the Potential of MeshGraphNets for Predicting Subsurface Evolution in Carbon Storage Projects

This is the conference paper accompanying an oral presentation “Unveiling the Potential of MeshGraphNets for Predicting Subsurface Evolution in Carbon Storage Projects” at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24 , 2024. Carbon capture and storage (CCS) technology is critical for mitigating climate change but requires effective subsurface reservoir management to ensure safe containment of injected CO2. Accurate predictions of reservoir pressure and saturation are essential for assessing long-term CCS performance. Traditional numerical simulations, while effective, are computationally intensive, time-consuming, and constrained by data discretization. Previous work has shown the effectiveness of MeshGraphNets (MGN), a graph-based machine learning framework, as an innovative alternative for predicting reservoir behavior. MGN leverages graph neural networks (GNNs) and mesh representations to model complex geological formations, offering superior adaptability across different discretizations and reservoir configurations. Classic MGN implementations utilize an autoregressive technique to predict future behavior based on current predictions, but this technique is hampered by error accumulation over time. To enhance the model accuracy in time-series predictions, this study implemented a multi-step rollout strategy that integrates autoregressive predictions during training to stabilize prediction of saturation over time. Using the Illinois Basin – Decatur Project (IBDP) dataset, comprising 100 simulations of CO2 injection, pressure, and saturation changes, the framework demonstrated its ability to learn spatial dependencies and temporal dynamics. With inputs including permeabilities, porosities, and injection rates, MGN accurately predicted CO2 plume evolution over time, even with limited training data. Moreover, the addition of a multi-step rollout procedure during training improved the ability of MGN to predict stably over time by ~15%. This research positions MGN, enhanced with multi-step rollout capabilities, as a robust and efficient tool for CCS applications. It advances the field by enabling precise, computationally efficient predictions of reservoir behavior, providing a foundation for the broader adoption of machine learning frameworks in CCS and other geoscience domains.

Holcomb, Paul↗
DOE OSTI2026

Active operator learning with predictive uncertainty quantification for partial differential equations

With the increased prevalence of neural operators being used to provide rapid solutions to partial differential equations (PDEs), understanding the accuracy of model predictions and the associated error levels is necessary for deploying reliable surrogate models in scientific applications. Existing uncertainty quantification (UQ) frameworks employ ensembles or Bayesian methods, which can incur substantial computational costs during both training and inference. Here, we propose a lightweight predictive UQ method tailored for Deep operator networks (DeepONets) that also generalizes to other operator networks. Numerical experiments on linear and nonlinear PDEs demonstrate that the framework’s uncertainty estimates are unbiased and provide accurate out-of-distribution uncertainty predictions with a sufficiently large training dataset. Our framework provides fast inference and uncertainty estimates that can efficiently drive outer-loop analyses that would be prohibitively expensive with conventional solvers. We demonstrate how predictive uncertainties can be used in the context of Bayesian optimization and active learning problems to yield improvements in accuracy and data-efficiency for outer-loop optimization procedures. In the active learning setup, we extend the framework to Fourier Neural Operators (FNO) and describe a generalized method for other operator networks. To enable real-time deployment, we introduce an inference strategy based on precomputed trunk outputs and a sparse placement matrix, reducing evaluation time by more than a factor of five. Our method provides a practical route to uncertainty-aware operator learning in time-sensitive settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A hybrid machine-learning approach for analysis of methane hydrate formation dynamics in porous media with synchrotron CT imaging

Fast multi-phase processes in methane hydrate bearing samples pose a challenge for quantitative micro-computed tomography study and experiment steering due to complex tomographic data analysis involving time-consuming segmentation procedures. This is because of the sample's multi-scale structure, which changes over time, low contrast between solid and fluid materials, and the large amount of data acquired during dynamic processes. Here, a hybrid approach is proposed for the automatic segmentation of tomographic data from time-resolved imaging of methane gas-hydrate formation in sandy granular media, which includes a deep-learning 3D U-Net model. To prepare a training dataset for the 3D U-Net, a technique to automate data labeling based on sample-specific information about the mineral matrix immobility and occasional fluid movement in pores is proposed. Automatic segmentation allowed for studying properties of the hydrate growth in pores, as well as dynamic processes such as incremental flow and redistribution of pore brine. Results of the quantitative analysis showed that for typical gas-hydrate stability parameters (100 bar methane pressure, 7°C temperature) the rate of formation is slow (less than 1% per hour), after which the surface area of contact between brine and gas increases, resulting in faster formation (2.5% per hour). Hydrate growth reaches the saturation point after 11 h of the experiment. Finally, the efficacy of the proposed segmentation scheme in on-the-fly automatic data analysis and experiment steering with zooming to regions of interest is demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

An asymmetric hybrid cryptosystem using equal modulus and random decomposition in hybrid transform domain

In this paper, an asymmetric hybrid cryptosystem with coherent superposition, equal modulus and random decomposition in hybrid transform domain is proposed. To further strengthen the security of the cryptosystem, a hyperchaotic system is used as a pixel-swapping procedure. The hybrid transform is generated by utilizing fractional Fourier transform of various orders and Walsh transform. The hyperchaotic framework’s parameters and starting conditions alongside the fractional orders of the fractional Fourier transform extend the key-space and consequently give extra strength to the proposed cryptosystem. The designed cryptosystem has an extended key-space to avoid any brute-force attack and is non-linear in nature. The scheme is validated on gray-scale images. Computer based simulations have been performed to verify the validity and the performance of the proposed cryptosystem against different types of attacks. Results demonstrate that the proposed cryptosystem not only offers higher protection against noise attacks but is also invulnerable to special attack.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dummy Run of Quality Assurance Program in a Phase 3 Randomized Trial Investigating the Role of Internal Mammary Lymph Node Irradiation in Breast Cancer Patients: Korean Radiation Oncology Group 08-06 Study

Purpose: The Korean Radiation Oncology Group (KROG) 08-06 study protocol allowed radiation therapy (RT) technique to include or exclude breast cancer patients from receiving radiation therapy to the internal mammary lymph node (IMN). The purpose of this study was to assess dosimetric differences between the 2 groups and potential influence on clinical outcome by a dummy run procedure. Methods and Materials: All participating institutions were asked to produce RT plans without irradiation (Arm 1) and with irradiation to the IMN (Arm 2) for 1 breast-conservation treatment case (breast-conserving surgery [BCS]) and 1 mastectomy case (modified radical mastectomy [MRM]) whose computed tomography images were provided. We assessed interinstitutional variations in IMN delineation and evaluated the dose-volume histograms of the IMN and normal organs. A reference IMN was delineated by an expert panel group based on the study guidelines. Also, we analyzed the potential influence of actual dose variation observed in this study on patient survival. Results: Although physicians intended to exclude the IMN within the RT field, the data showed almost 59.0% of the prescribed dose was delivered to the IMN in Arm 1. However, the mean doses covering the IMN in Arm 1 and Arm 2 were significantly different for both cases (P<.001). Due to the probability of overdose in Arm 1, the estimated gain in 7-year disease-free survival rate would be reduced from 10% to 7.9% for BCS cases and 7.1% for MRM cases. The radiation doses to the ipsilateral lung, heart, and coronary artery were lower in Arm 1 than in Arm 2. Conclusions: Although this dummy run study indicated that a substantial dose was delivered to the IMN, even in the nonirradiation group, the dose differences between the 2 groups were statistically significant. However, this dosimetric profile should be studied further with actual patient samples and be taken into consideration when analyzing clinical outcomes according to IMN irradiation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Automatic Kalman-filter-based wavelet shrinkage denoising of 1D stellar spectra

We propose a non-parametric method to denoise 1D stellar spectra based on wavelet shrinkage followed by adaptive Kalman thresholding. Wavelet shrinkage denoising involves applying the discrete wavelet transform (DWT) to the input signal, ‘shrinking’ certain frequency components in the transform domain, and then applying inverse DWT to the reduced components. The performance of this procedure is influenced by the choice of base wavelet, the number of decomposition levels, and the thresholding function. Typically, these parameters are chosen by ‘trial and error’, which can be strongly dependent on the properties of the data being denoised. We here introduce an adaptive Kalman-filter-based thresholding method that eliminates the need for choosing the number of decomposition levels. We use the ‘Haar’ wavelet basis, which we found to provide excellent filtering for 1D stellar spectra, at a low computational cost. We introduce various levels of Poisson noise into synthetic PHOENIX spectra, and test the performance of several common denoising methods against our own. It proves superior in terms of noise suppression and peak shape preservation. Finally, we expect it may also be of use in automatically and accurately filtering low signal-to-noise galaxy and quasar spectra obtained from surveys such as SDSS, Gaia, LSST, PESSTO, VANDELS, LEGA-C, and DESI.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Moments of parton distribution functions of any order from lattice QCD

We describe a procedure to determine moments of parton distribution functions of any order in lattice quantum chromodynamics (QCD). The procedure is based on the gradient flow for fermion and gauge fields. The flowed matrix elements of twist-2 operators renormalize multiplicatively, and the matching with the physical matrix elements can be obtained using continuum symmetries and the irreducible representations of Euclidean 4-dimensional rotations. We calculate the matching coefficients at one-loop in perturbation theory for moments of any order in the flavor nonsinglet case. We also give specific examples of operators that could be used in lattice QCD computations. It turns out that it is possible to choose operators with identical Lorentz indices and still have a multiplicative matching. One can thus use twist-2 operators exclusively with temporal indices, thus substantially improving the signal-to-noise ratio in the computation of the hadronic matrix elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Coupling of regional geophysics and local soil-structure models in the EQSIM fault-to-structure earthquake simulation framework

Accurate understanding and quantification of the risk to critical infrastructure posed by future large earthquakes continues to be a very challenging problem. Earthquake phenomena are quite complex and traditional approaches to predicting ground motions for future earthquake events have historically been empirically based whereby measured ground motion data from historical earthquakes are homogenized into a common data set and the ground motions for future postulated earthquakes are probabilistically derived based on the historical observations. This procedure has recognized significant limitations, principally due to the fact that earthquake ground motions tend to be dictated by the particular earthquake fault rupture and geologic conditions at a given site and are thus very site-specific. Historical earthquakes recorded at different locations are often only marginally representative. There has been strong and increasing interest in utilizing large-scale, physics-based regional simulations to advance the ability to accurately predict ground motions and associated infrastructure response. However, the computational requirements for simulations at frequencies of engineering interest have proven a major barrier to employing regional scale simulations. In a U.S. Department of Energy Exascale Computing Initiative project, the EQSIM application development is underway to create a framework for fault-to-structure simulations. This framework is being prepared to exploit emerging exascale platforms in order to overcome computational limitations. This article presents the essential methodology and computational workflow employed in EQSIM to couple regional-scale geophysics models with local soil-structure models to achieve a fully integrated, complete fault-to-structure simulation framework. Here, the computational workflow, accuracy and performance of the coupling methodology are illustrated through example fault-to-structure simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-fidelity Fourier neural operator for fast modeling of large-scale geological carbon storage

Deep learning-based surrogate models have been widely applied in geological carbon storage (GCS) problems to accelerate the prediction of reservoir pressure and CO2 plume migration. Large amounts of data from physics-based numerical simulators are required to train a model to accurately predict the complex physical behaviors associated with this process. In practice, the available training data are always limited in large-scale 3D problems due to the high computational cost. Therefore, we propose to use a multi-fidelity Fourier neural operator (FNO) to solve large-scale GCS problems with more affordable multi-fidelity training datasets. FNO has a desirable grid-invariant property, which simplifies the transfer learning procedure between datasets with different discretization. Here, we first test the model efficacy on a GCS reservoir model being discretized into 110 k grid cells. The multi-fidelity model can predict with accuracy comparable to a high-fidelity model trained with the same amount of high-fidelity data with 81% less data generation costs. We further test the generalizability of the multi-fidelity model on a same reservoir model with a finer discretization of 1 million grid cells. This case was made more challenging by employing high-fidelity and low-fidelity datasets generated by different geostatistical models and reservoir simulators. We observe that the multi-fidelity FNO model can predict pressure fields with reasonable accuracy even when the high-fidelity data are extremely limited. The findings of this study can help for better understanding of the transferability of multi-fidelity deep learning surrogate models.

58 GEOSCIENCES↗
DOE OSTI2016

Validating the BISON fuel performance code to integral LWR experiments

BISON is a modern finite element-based nuclear fuel performance code that has been under development at the Idaho National Laboratory (INL) since 2009. The code is applicable to both steady and transient fuel behavior and has been used to analyze a variety of fuel forms in 1D spherical, 2D axisymmetric, or 3D geometries. Code validation is underway and is the subject of this study. A brief overview of BISON’s computational framework, governing equations, and general material and behavioral models is provided. BISON code and solution verification procedures are described, followed by a summary of the experimental data used to date for validation of Light Water Reactor (LWR) fuel. Validation comparisons focus on fuel centerline temperature, fission gas release, and rod diameter both before and following fuel-clad mechanical contact. Comparisons for 35 LWR rods are consolidated to provide an overall view of how the code is predicting physical behavior, with a few select validation cases discussed in greater detail. Our results demonstrate that 1) fuel centerline temperature comparisons through all phases of fuel life are very reasonable with deviations between predictions and experimental data within ±10% for early life through high burnup fuel and only slightly out of these bounds for power ramp experiments, 2) accuracy in predicting fission gas release appears to be consistent with state-of-the-art modeling and with the involved uncertainties and 3) comparison of rod diameter results indicates a tendency to overpredict clad diameter reduction early in life, when clad creepdown dominates, and more significantly overpredict the diameter increase late in life, when fuel expansion controls the mechanical response. In the initial rod diameter comparisons they were unsatisfactory and have lead to consideration of additional separate effects experiments to better understand and predict clad and fuel mechanical behavior. Results from this study are being used to define priorities for ongoing code development and validation activities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Designing overall stoichiometric conversions and intervening metabolic reactions

Existing computational tools for de novo metabolic pathway assembly, either based on mixed integer linear programming techniques or graph-search applications, generally only find linear pathways connecting the source to the target metabolite. The overall stoichiometry of conversion along with alternate co-reactant (or co-product) combinations is not part of the pathway design. Therefore, global carbon and energy efficiency is in essence fixed with no opportunities to identify more efficient routes for recycling carbon flux closer to the thermodynamic limit. Here, we introduce a two-stage computational procedure that both identifies the optimum overall stoichiometry (i.e., optStoic) and selects for (non-)native reactions (i.e., minRxn/minFlux) that maximize carbon, energy or price efficiency while satisfying thermodynamic feasibility requirements. Implementation for recent pathway design studies identified non-intuitive designs with improved efficiencies. Specifically, multiple alternatives for non-oxidative glycolysis are generated and non-intuitive ways of co-utilizing carbon dioxide with methanol are revealed for the production of C 2+ metabolites with higher carbon efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Development of intelligent instruments with embedded HTTP servers for control and data acquisition in a cryogenic setup—The hardware, firmware, and software implementation

The power of Ethernet for control and automation technology is being largely understood by the automation industry in recent times. Ethernet with HTTP (Hypertext Transfer Protocol) is one of the most widely accepted communication standards today. Ethernet is best known for being able to control through internet from anywhere in the globe. The Ethernet interface with built-in on-chip embedded servers ensures global connections for crate-less model of control and data acquisition systems which have several advantages over traditional crate-based control architectures for slow applications. This architecture will completely eliminate the use of any extra PLC (Programmable Logic Controller) or similar control hardware in any automation network as the control functions are firmware coded inside intelligent meters itself. Here, we describe the indigenously built project of a cryogenic control system built for linear accelerator at Inter University Accelerator Centre, known as “CADS,” which stands for “Complete Automation of Distribution System.” CADS deals with complete hardware, firmware, and software implementation of the automated linac cryogenic distribution system using many Ethernet based embedded cryogenic instruments developed in-house. Each instrument works as an intelligent meter called device-server which has the control functions and control loops built inside the firmware itself. Dedicated meters with built-in servers were designed out of ARM (Acorn RISC (Reduced Instruction Set Computer) Machine) and ATMEL processors and COTS (Commercially Off-the-Shelf) SMD (Surface Mount Devices) components, with analog sensor front-end and a digital back-end web server implementing remote procedure call over HTTP for digital control and readout functions. At present, 24 instruments which run 58 embedded servers inside, each specific to a particular type of sensor-actuator combination for closed loop operations, are now deployed and distributed across control LAN (Local Area Network). A group of six categories of such instruments have been identified for all cryogenic applications required for linac operation which were designed to build this medium-scale cryogenic automation setup. These devices have special features like remote rebooters, daughter boards for PIDs (Proportional Integral Derivative), etc., to operate them remotely in radiation areas and also have emergency switches by which each device can be taken to emergency mode temporarily. Finally, all the data are monitored, logged, controlled, and analyzed online at a central control room which has a user-friendly control interface developed using LabVIEW{sup ®}. This paper discusses the overall hardware, firmware, software design, and implementation for the cryogenics setup.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Efficient Topology Design Algorithms for Power Grid Stability

The dynamic response of power grids to small disturbances influences their overall stability. This letter examines the effect of network topology on the linearized time-invariant dynamics of electric power systems. The proposed framework utilizes H 2 -norm based stability metrics to study the optimal placement of lines on existing networks as well as the topology design of new networks. The design task is first posed as an NP-hard mixed-integer nonlinear program (MINLP) that is exactly reformulated as a mixed-integer linear program (MILP) using McCormick linearization. To improve computation time, graph-theoretic properties are exploited to derive valid inequalities (cuts) and tighten bounds on the continuous optimization variables. Moreover, a cutting plane generation procedure is put forth that is able to interject the MILP solver and augment additional constraints to the problem on-the-fly. Finally, the efficacy of our approach in designing optimal grid topologies is demonstrated through numerical tests on the IEEE 39-bus network.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

When Spreadsheets Become Software - Quality Control Challenges and Approaches - 13360

As part of a preliminary waste acceptance criteria (PWAC) development, several commercial models were employed, including the Hydrologic Evaluation of Landfill Performance model (HELP) [1], the Disposal Unit Source Term - Multiple Species model (DUSTMS) [2], and the Analytical Transient One, Two, and Three-Dimensional model (AT123D) [3]. The results of these models were post-processed in MS Excel spreadsheets to convert the model results to alternate units, compare the groundwater concentrations to the groundwater concentration thresholds, and then to adjust the waste contaminant masses (based on average concentration over the waste volume) as needed in an attempt to achieve groundwater concentrations at the limiting point of assessment that would meet the compliance concentrations while maximizing the potential use of the landfill (i.e., maximizing the volume of projected waste being generated that could be placed in the landfill). During the course of the PWAC calculation development, one of the Microsoft (MS) Excel spreadsheets used to post-process the results of the commercial model packages grew to include more than 575,000 formulas across 18 worksheets. This spreadsheet was used to assess six base scenarios as well as nine uncertainty/sensitivity scenarios. The complexity of the spreadsheet resulted in the need for a rigorous quality control (QC) procedure to verify data entry and confirm the accuracy of formulas. (authors)

54 ENVIRONMENTAL SCIENCES↗