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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 1,531 records · Page 85

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DOE OSTI2019

Accessing the C–C transition state energy on transition metals

The search for catalysts that can efficiently convert large hydrocarbons has been an active area of research for decades. To gain insight into those reactions, electronic structure calculations are playing an increasing role but the screening efforts are impeded by the complexity of the reaction networks that can contain hundreds of elementary steps, presenting a large number of computationally expensive transition state barrier calculations. A large number of the sub reactions in the network involve C–C bond dissociation, a step that has been identified as rate determining in many studies. The purpose of this article is to present a methodology that allows for accurate and rapid assessment of transition state energies for C–C bond breaking in any hydrocarbon based on a small number of simple calculations. Our model significantly enhances the capability of expanding the search space for new and efficient catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Thermo-hydraulic steam pipe models for district heating simulations: Simplifications to balance accuracy and simulation speed

Steam piping networks are essential for optimizing performance in industrial processes and district heating systems. However, dynamic models that balance thermo-hydraulic accuracy with computational efficiency remain limited. In response, this paper presents a new discretized steam pipe model based on the plug flow approach, capturing key thermo-hydraulic behaviors while simplifying steam phase change processes. Implemented in Modelica, the model accurately calculates temperature and pressure distributions along steam pipelines. To improve computational efficiency for district-scale simulations, five model simplifications are introduced: lumped thermo-hydraulic functions, empirical correlations, fluid state approximations, steady-state dynamics and inclusion of flow derivatives. These simplified models achieve 85%-98% accuracy in predicting pressure drop and condensation losses, including dynamic condensate behavior during pipe warm-up—a factor often overlooked in existing models. The models support diverse network configurations, scaling effectively to systems with multiple distribution pipes and connected building loads. Discrete models provide detailed insights but exhibit a cubic increase in simulation time as the network scales by N connected building O(N 2.42 ). In contrast, lumped models simulate 10–28 times faster than discrete, offering quadratic scaling of simulation time O(N 1.73 ). However, they still require 6 times more computation time than a lossless network, highlighting the inherent computational challenges of modeling compressible fluid flow. In conclusion, the steady-state lumped variant, with its near-linear scalability in computational time O(N 1.01 ), emerges as an efficient solution for preliminary design evaluations and extensive parametric studies.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Bilevel optimization, deep learning and fractional Laplacian regularization with applications in tomography

Here we consider a generalized bilevel optimization framework for solving inverse problems. We introduce fractional Laplacian as a regularizer to improve the reconstruction quality, and compare it with the total variation regularization. We emphasize that the key advantage of using fractional Laplacian as a regularizer is that it leads to a linear operator, as opposed to the total variation regularization which results in a nonlinear degenerate operator. Inspired by residual neural networks, to learn the optimal strength of regularization and the exponent of fractional Laplacian, we develop a dedicated bilevel optimization neural network with a variable depth for a general regularized inverse problem. We illustrate how to incorporate various regularizer choices into our proposed network. As an example, we consider tomographic reconstruction as a model problem and show an improvement in reconstruction quality, especially for limited data, via fractional Laplacian regularization. We successfully learn the regularization strength and the fractional exponent via our proposed bilevel optimization neural network. We observe that the fractional Laplacian regularization outperforms total variation regularization. This is specially encouraging, and important, in the case of limited and noisy data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

3D model generation using an airborne swarm

Using an artificial kinematic field to provide co-ordination between multiple inspection UAVs, the authors herein demonstrate full 3D modelling capability based on a photogrammetric system. The operation of the system is demonstrated by generating a full 3D surface model of an intermediate level nuclear waste storage drum. Such drums require periodic inspection to ensure that drum distortion or corrosion is carefully monitored. Performing this inspection with multiple airborne platforms enables rapid inspection of structures that are inaccessible to on-surface remote vehicles and are in human-hazardous environments. A three-dimensional surface-meshed model of the target can then be constructed in post-processing through photogrammetry analysis of the visual inspection data. The inspection environment uses a tracking system to precisely monitor the position of each aerial vehicle within the enclosure. The vehicles used are commercially available Parrot AR. Drone quadcopters, controlled through a computer interface connected over an IEEE 802.11n (WiFi) network, implementing a distributed controller for each vehicle. This enables the autonomous and distributed elements of the control scheme to be retained, while alleviating the vehicles of the control algorithm’s computational load. The control scheme relies on a kinematic field defined with the target at its centre. This field defines the trajectory for all the drones in the volume relative to the central target, enabling the drones to circle the target at a set radius while avoiding drone collisions. This function enables complete coverage along the height of the object, which is assured by transitioning to another inspection band only after completing circumferential coverage. Using a swarm of vehicles, the time until complete coverage can be significantly reduced.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗

DOE OSTI2019

Cross-source sensing data fusion for building occupancy prediction with adaptive lasso feature filtering

Fusing various sensing data sources can significantly improve the accuracy and reliability of building occupancy detection. Fusing environmental sensors and wireless network signals are seldom studied for its computational and technical complexity. Here, this study aims to propose an integrated adaptive lasso model that is able to extract critical data features for environmental and Wi-Fi probe dual sensing sources. Through rapid feature extraction and process simplification, the proposed method aims to improve the computational efficiency of occupancy detecting models. To validate the proposed model, an onsite experiment was conducted to examine two occupancy data resolutions, (real-time and four-level occupancy resolutions). The results suggested that, among all twelve features, eight features are most relevant. The mean absolute error of the real-time occupancy can be reduced to 2.18 and F1_accuracy is about 84.36% for the four-level occupancy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Fracture Characterization Via AI‐Assisted Analysis of Temperature Logs

Abstract Fractures control fluid flow, mass transport, and heat transfer in a geothermal reservoir. This makes accurate characterization of fracture networks a prerequisite for optimal design and control of a reservoir's exploitation. We develop a deep‐learning procedure to identify fracture locations via interpretation of temporally and spatially continuous downhole temperature measurements. A long short‐term memory fully convolutional network (LSTM‐FCN) is used both to capture long‐term dependencies in sequential temperature data and to distill local features around fractures. A wellbore and fractured‐reservoir thermal model is established to generate temperature data for network training. The trained LSTM‐FCN exhibits a unique ability to detect multiple fractures intersecting a borehole. We use the LSTM‐FCN algorithm to evaluate the effectiveness of different‐stage wellbore temperature measurements on fracture detection in a complex fractured system. Our experiments reveal that the use of various‐stage temperature information as an input feature set improves the robustness of fracture detection to noise interference. This study indicates the practical feasibility of obtaining accurate fracture‐network reconstructions from temperature signals, at reasonable computational cost.

Yang, Xiaoyu↗

DOE OSTI2023

On-demand directional microwave photon emission using waveguide quantum electrodynamics

Routing quantum information between non-local computational nodes is a foundation for extensible networks of quantum processors. Quantum information transfer between arbitrary nodes is generally mediated either by photons that propagate between them or by resonantly coupling nearby nodes. The utility is determined by the type of emitter, propagation channel and receiver. Conventional approaches involving propagating microwave photons have limited fidelity due to photon loss and are often unidirectional, whereas architectures that use direct resonant coupling are bidirectional in principle but can generally accommodate only a few local nodes. Here we demonstrate high-fidelity, on-demand, directional, microwave photon emission. We do this using an artificial molecule comprising two superconducting qubits strongly coupled to a bidirectional waveguide, effectively creating a chiral microwave waveguide. Quantum interference between the photon emission pathways from the molecule generates single photons that selectively propagate in a chosen direction. This circuit will also be capable of photon absorption, making it suitable for building interconnects within extensible quantum networks.

42 ENGINEERING↗

DOE OSTI2016

Development of computer-based analytical tool for assessing physical protection system

Assessment of physical protection system effectiveness is the priority for ensuring the optimum protection caused by unlawful acts against a nuclear facility, such as unauthorized removal of nuclear materials and sabotage of the facility itself. Since an assessment based on real exercise scenarios is costly and time-consuming, the computer-based analytical tool can offer the solution for approaching the likelihood threat scenario. There are several currently available tools that can be used instantly such as EASI and SAPE, however for our research purpose it is more suitable to have the tool that can be customized and enhanced further. In this work, we have developed a computer–based analytical tool by utilizing the network methodological approach for modelling the adversary paths. The inputs are multi-elements in security used for evaluate the effectiveness of the system’s detection, delay, and response. The tool has capability to analyze the most critical path and quantify the probability of effectiveness of the system as performance measure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Thermosensitivity of growth is determined by chaperone-mediated proteome reallocation

Maintenance of a properly folded proteome is critical for bacterial survival at notably different growth temperatures. Understanding the molecular basis of thermoadaptation has progressed in two main directions, the sequence and structural basis of protein thermostability and the mechanistic principles of protein quality control assisted by chaperones. Yet we do not fully understand how structural integrity of the entire proteome is maintained under stress and how it affects cellular fitness. To address this challenge, we reconstruct a genome-scale protein-folding network for Escherichia coli and formulate a computational model, FoldME, that provides statistical descriptions of multiscale cellular response consistent with many datasets. FoldME simulations show (i) that the chaperones act as a system when they respond to unfolding stress rather than achieving efficient folding of any single component of the proteome, (ii) how the proteome is globally balanced between chaperones for folding and the complex machinery synthesizing the proteins in response to perturbation, (iii) how this balancing determines growth rate dependence on temperature and is achieved through nonspecific regulation, and (iv) how thermal instability of the individual protein affects the overall functional state of the proteome. Overall, these results expand our view of cellular regulation, from targeted specific control mechanisms to global regulation through a web of nonspecific competing interactions that modulate the optimal reallocation of cellular resources. As a result, the methodology developed in this study enables genome-scale integration of environment-dependent protein properties and a proteome-wide study of cellular stress responses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Deep learning to represent subgrid processes in climate models

The representation of nonlinear subgrid processes, especially clouds, has been a major source of uncertainty in climate models for decades. Cloud-resolving models better represent many of these processes and can now be run globally but only for short-term simulations of at most a few years because of computational limitations. Here we demonstrate that deep learning can be used to capture many advantages of cloud-resolving modeling at a fraction of the computational cost. We train a deep neural network to represent all atmospheric subgrid processes in a climate model by learning from a multiscale model in which convection is treated explicitly. The trained neural network then replaces the traditional subgrid parameterizations in a global general circulation model in which it freely interacts with the resolved dynamics and the surface-flux scheme. The prognostic multiyear simulations are stable and closely reproduce not only the mean climate of the cloud-resolving simulation but also key aspects of variability, including precipitation extremes and the equatorial wave spectrum. Furthermore, the neural network approximately conserves energy despite not being explicitly instructed to. Finally, we show that the neural network parameterization generalizes to new surface forcing patterns but struggles to cope with temperatures far outside its training manifold. Our results show the feasibility of using deep learning for climate model parameterization. In a broader context, we anticipate that data-driven Earth system model development could play a key role in reducing climate prediction uncertainty in the coming decade.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

WLCG and IPv6 - The HEPiX IPv6 working group

The HEPiX (http://www.hepix.org) IPv6 Working Group has been investigating the many issues which feed into the decision on the timetable for the use of IPv6 (http://www.ietf.org/rfc/rfc2460.txt) networking protocols in High Energy Physics (HEP) Computing, in particular in the Worldwide Large Hadron Collider (LHC) Computing Grid (WLCG). RIPE NCC, the European Regional Internet Registry (RIR), ran out ofIPv4 addresses in September 2012. The North and South America RIRs are expected to run out soon. In recent months it has become more clear that some WLCG sites, including CERN, are running short of IPv4 address space, now without the possibility of applying for more. This has increased the urgency for the switch-on of dual-stack IPv4/IPv6 on all outward facing WLCG services to allow for the eventual support of IPv6-only clients. The activities of the group include the analysis and testing of the readiness for IPv6 and the performance of many required components, including the applications, middleware, management and monitoring tools essential for HEP computing. Many WLCG Tier 1/2 sites are participants in the group's distributed IPv6 testbed and the major LHC experiment collaborations are engaged in the testing. We are constructing a group web/wiki which will contain useful information on the IPv6 readiness of the various software components and a knowledge base (http://hepix-ipv6.web.cern.ch/knowledge-base). Furthermore, this paper describes the work done by the working group and its future plans.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Topological data analysis of task-based fMRI data from experiments on schizophrenia

We use methods from computational algebraic topology to study functional brain networks, in which nodes represent brain regions and weighted edges represent similarity of fMRI time series from each region. With these tools, which allow one to characterize topological invariants such as loops in high-dimensional data, we are able to gain understanding into low-dimensional structures in networks in a way that complements traditional approaches based on pairwise interactions. In the present paper, we analyze networks constructed from task-based fMRI data from schizophrenia patients, healthy controls, and healthy siblings of schizophrenia patients using persistent homology, which allows us to explore the persistence of topological structures such as loops at different scales in the networks. We use persistence landscapes, persistence images, and Betti curves to create output summaries from our persistent-homology calculations, and we study the persistence landscapes and images using k-means clustering and community detection. Based on our analysis of persistence landscapes, we find that the members of the sibling cohort have topological features (specifically, their 1-dimensional loops) that are distinct from the other two cohorts. From the persistence images, we are able to distinguish all three subject groups and to determine the brain regions in the loops (with four or more edges) that allow us to make these distinctions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Ultrafast jet classification at the HL-LHC

Abstract Three machine learning models are used to perform jet origin classification. These models are optimized for deployment on a field-programmable gate array device. In this context, we demonstrate how latency and resource consumption scale with the input size and choice of algorithm. Moreover, the models proposed here are designed to work on the type of data and under the foreseen conditions at the CERN large hadron collider during its high-luminosity phase. Through quantization-aware training and efficient synthetization for a specific field programmable gate array, we show that O ( 100 ) ns inference of complex architectures such as Deep Sets and Interaction Networks is feasible at a relatively low computational resource cost.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Mass gaps of a Z 3 gauge theory with three fermion flavors in 1 + 1 dimensions

We consider a Z 3 gauge theory coupled to three degenerate massive flavors of fermions, which we term Quantum Z(3) Dynamics, QZD. The spectrum can be computed in 1 + 1 dimensions using tensor networks. In weak coupling the spectrum is that of the expected mesons and baryons, although the corrections in weak coupling are nontrivial, analogous to those of nonrelativistic QED in 1 + 1 dimensions. In strong coupling, besides the usual baryon, the singlet meson is a baryon-antibaryon state. For two special values of the coupling constant, the lightest baryon is degenerate with the lightest octet meson, and the lightest singlet meson, respectively. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Fault-tolerant optical interconnects for neutral-atom arrays

We analyze the use of photonic links to enable large-scale fault-tolerant connectivity of locally error-corrected modules based on neutral atom arrays. Our approach makes use of recent theoretical results showing the robustness of surface codes to boundary noise and combines recent experimental advances in atom-array quantum computing with logical qubits with optical quantum networking techniques. We find the conditions for fault tolerance can be achieved with local two-qubit Rydberg gate and nonlocal Bell-pair errors below 1% and 10%, respectively, without requiring distillation or space-time overheads. Realizing the interconnects with a lens, a single optical cavity, or an array of cavities enables—with sufficient multiplexing—a Bell-pair generation rate in the 1–50 MHz range. When directly interfacing logical qubits, this rate translates to error-correction cycles in the 25–2000 kHz range, satisfying all requirements for fault tolerance and in the upper range fast enough for 100 kHz logical clock cycles. Published by the American Physical Society 2025

Sinclair, Josiah (ORCID:0000000215238295)↗

DOE OSTI2022

Digital Twin of an ANPC inverter with integrated Design-For-Trust

Reducing costs and increasing manufacturing output while creating reliable products are three essential components needed to keep a business competitive. In the past, having an asset that could address these three challenges at the same time would be challenging. However, recent advances in computer processing capabilities coupled with increases to network speeds allowed such a system to become possible; and this is known as a Digital Twin (DT), which represents a virtual copy of a production system or a product. Here, this work exhibits a DT application of an Active Neutral Point Clamped (ANPC) inverter using a controller. The controller emulates the ANPC responses of a new Digital Signal Processing (DSP) firmware and validates this new firmware by using Design-For-Trust (DFTr) characteristics. If the new firmware is malicious, then it should be rejected, thus adding preemptive protection measures for inverter based distributed energy resources.

cybersecurity↗

DOE OSTI2024

Greybox Thermal Parameter Identification of Electric Machine Stators

The parameters of electric machine thermal equivalent circuit networks are difficult to predict due to material and manufacturing uncertainties. In this paper, a Greybox system identification approach is used to identify parameters of electric machine stator lumped parameter thermal networks (LPTNs). LPTNs provide a low order, computationally efficient, dynamic model of temperatures at specific locations. Second and third order LPTN model structures are defined as state space equations with stator thermal parameters to be identified. To test the Greybox electric machine stator thermal system identification, five stator motorette prototypes were constructed with controlled variations in slot fill and slot liner thickness. The variation in the motorette thermal parameters and thermal time constants are detected using the Greybox identification. Special attention is given to the impact of sampling rate and Greybox data record length on parameter estimation accuracy.

33 ADVANCED PROPULSION SYSTEMS↗