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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

AIIO: Using Artificial Intelligence for Job-Level and Automatic I/O Performance Bottleneck Diagnosis

Manually diagnosing the I/O performance bottleneck for a single application (hereinafter referred to as the "job level'') is a tedious and error-prone procedure requiring domain scientists to have deep knowledge of complex storage systems. However, existing automatic methods for I/O performance bottleneck diagnosis have one major issue: the granularity of the analysis is at the platform or group level and the diagnosis results cannot be applied to the individual application. To address this issue, we designed and developed a method named "Artificial Intelligence for I/O"(AIIO), which uses AI and its interpretation technology to diagnose I/O performance bottlenecks at the job level automatically. By considering the sparsity of I/O log files, employing multiple AI models for performance prediction, merging diagnosis results across multiple models, and generalizing its performance prediction and diagnosis functions, AIIO can accurately and robustly identify the bottleneck of an even unseen application. Experimental results show that real and unseen applications can use the diagnosis results from AIIO to improve their I/O performance by at most 146 times.

Dong, Bin↗
DOE OSTI2023

Exploring Benchmarks for Self-Driving Labs using Color Matching

Self Driving Labs (SDLs) that combine automation of experimental procedures with autonomous decision making are gaining popularity as a means of increasing the throughput of scientific workflows. The task of identifying quantities of supplied colored pigments that match a target color, the color matching problem, provides a simple and flexible SDL test case, as it requires experiment proposal, sample creation, and sample analysis, three common components in autonomous discovery applications. We present a robotic solution to the color matching problem that allows for fully autonomous execution of a color matching protocol. Our solution leverages the WEI science factory platform to enable portability across different robotic hardware, the use of alternative optimization methods for continuous refinement, and automated publication of results for experiment tracking and post-hoc analysis.

Artificial intelligence↗
DOE OSTI2023

MCNP ® Code V.6.3.0 Release Notes

The Monte Carlo N-Particle ® (MCNP ® ) code is a general-purpose, continuous-energy, generalized geometry, time-dependent, radiation transport code developed by the MCNP development team. The MCNP calculations provide predictive capabilities that can replace expensive or impossible-to perform experiments. Specific application problems include simulations of experimental diagnostics, intrinsic radiation, radiation detection and measurement, criticality safety, nuclear threat reduction and response, radiation health protection, nuclear weapons effects, and nuclear forensics. This MCNP code, version 6.3.0, follows the MCNP6.2.0 version. Since the release of MCNP6.2.0, many changes have been made to the MCNP code. These changes include new or improved features, a new build system, code enhancement and modernization, and bug fixes. The MCNP code, version 6.3.0, theory and user input information is documented in MCNP ® Code Version 6.3.0 Theory & User Manual, the build guidance for various platforms is documented in MCNP ® Code Version 6.3.0 Build Guide, and the verification and validation testing for various application benchmark test suites is documented in MCNP ® Code Version 6.3.0 Verification & Validation Testing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Structural basis for a highly conserved RNA-mediated enteroviral genome replication

Abstract Enteroviruses contain conserved RNA structures at the extreme 5′ end of their genomes that recruit essential proteins 3CD and PCBP2 to promote genome replication. However, the high-resolution structures and mechanisms of these replication-linked RNAs (REPLRs) are limited. Here, we determined the crystal structures of the coxsackievirus B3 and rhinoviruses B14 and C15 REPLRs at 1.54, 2.2 and 2.54 Å resolution, revealing a highly conserved H-type four-way junction fold with co-axially stacked sA-sD and sB-sC helices that are stabilized by a long-range A•C•U base-triple. Such conserved features observed in the crystal structures also allowed us to predict the models of several other enteroviral REPLRs using homology modeling, which generated models almost identical to the experimentally determined structures. Moreover, our structure-guided binding studies with recombinantly purified full-length human PCBP2 showed that two previously proposed binding sites, the sB-loop and 3′ spacer, reside proximally and bind a single PCBP2. Additionally, the DNA oligos complementary to the 3′ spacer, the high-affinity PCBP2 binding site, abrogated its interactions with enteroviral REPLRs, suggesting the critical roles of this single-stranded region in recruiting PCBP2 for enteroviral genome replication and illuminating the promising prospects of developing therapeutics against enteroviral infections targeting this replication platform.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Signal Processing of Multiplexed Optical PWM Signals for Sensor Arrays in Nuclear Environments

Safe and effective generation of terrestrial nuclear power greatly benefits from the actionable data provided by the array of sensors located throughout a plant to provide a holistic online indication of reactor operation. This array includes sensors for monitoring coolant flow and pressure, temperature and heat transfer, radiation levels, structure health monitoring, and other critical parameters for reactor operation. While sensors capable of measuring these parameters have been developed, the electronics used in the pre-amplification and analog-to-digital conversion of the small signals they produce are extremely sensitive and susceptible to damage by high-temperatures and radiation environments nuclear reactors encounter while generating power. The small signals from sensors in nuclear power plants (NPPs) are transmitted over long cable runs which introduce dispersion artifacts into the signals of interest as well as electromagnetic interference (EMI) from lighting fixtures, pumps, mains electricity, and other equipment. To overcome these challenges, a front-end digitization (FREND) platform has been developed to use radiation-tolerant electronics to multiplex, amplify, and optically encode signals from an array of sensors for transmission over an optical fiber to mitigate dispersion and EMI artifacts from long runs of electrical cabling. To recover the optically transmitted data, a signal processing scheme based on 1-dimensional template matching to an indexing channel is described herein and demonstrated to have an effective bit-depth of 9.2 bits (1%). This scheme has been validated in proof-of-concept, non-nuclear testing and preliminary experimental results show good agreement between the measured optical output and and sensor input signals. The FREND system represents a low-loss data link between sensors in nuclear environments and data acquisition hardware which is aimed at improving the signal-to-noise ratio of the data acquired from these sensors to provide better information to operators and researchers.

Sweeney, Dan↗
DOE OSTI2021

Revealing quantum effects in highly conductive δ-layer systems

Abstract Thin, high-density layers of dopants in semiconductors, known as δ -layer systems, have recently attracted attention as a platform for exploration of the future quantum and classical computing when patterned in plane with atomic precision. However, there are many aspects of the conductive properties of these systems that are still unknown. Here we present an open-system quantum transport treatment to investigate the local density of electron states and the conductive properties of the δ -layer systems. A successful application of this treatment to phosphorous δ -layer in silicon both explains the origin of recently-observed shallow sub-bands and reproduces the sheet resistance values measured by different experimental groups. Further analysis reveals two main quantum-mechanical effects: 1) the existence of spatially distinct layers of free electrons with different average energies; 2) significant dependence of sheet resistance on the δ -layer thickness for a fixed sheet charge density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Symmetric Bloch oscillations of matter waves

Cold atoms in an optical lattice provide an ideal platform for studying Bloch oscillations. Here we extend Bloch oscillations to two superposed optical lattices that are accelerated away from one another, and show that these symmetric Bloch oscillations can split, reflect, and recombine matter waves coherently. Using the momentum parity symmetry of the Hamiltonian, we map out the energy band structure of the process and show that superpositions of momentum states are created by adiabatically following the ground state of the Hamiltonian. The relative phase and velocity of the two lattices completely determines the trajectories of different branches of the matter wave. Experimentally we demonstrate symmetric Bloch oscillations using cold cesium atoms where we form interferometers with up to 240ℏk momentum splitting, one of the largest coherent momentum splittings achieved to date. This work has applications in macroscopic tests of quantum mechanics, measurements of fundamental constants, and searches for new physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anomalous Hall effect in the polar magnet Gd 3 ⁢Ni 8 ⁢Sn 4 : A candidate for hosting skyrmions

While recent theoretical studies have positioned noncollinear polar magnets with C nv symmetry as compelling candidates for realizing topological magnetic phases and substantial intrinsic anomalous Hall conductivity, experimental realizations of the same in strongly correlated systems remain rare. Here, we present a large intrinsic anomalous Hall effect and extended topological magnetic ordering in Gd 3 ⁢Ni 8 ⁢Sn 4 with hexagonal C 6v symmetry. Observation of topological Hall response, corroborated by metamagnetic anomalies in isothermal magnetization, peak/hump features in field-evolution of ac susceptibility and longitudinal resistivity suggest the signature of topological magnetic phases. The anomalous Hall effect is quantitatively accounted for by the intrinsic Berry curvature-mediated mechanism. Finally, our results underscore polar magnets as a promising platform to investigate a plethora of emergent electrodynamic responses rooted in the interplay between magnetism and topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon

The complex interplay between energetic and kinetic factors that governs the phase and morphology selections can originate at the earliest stage of crystallization in the amorphous parent phases. Because of the extreme difficulties in capturing the microscopic nucleation process, a detailed picture of how initial disordered structures affect the transformation pathway remains unclear. Here, we report the experimental observation of widely varying phase selection and grain size evolution during the devitrification of a homogeneous melt-spun glassy ribbon. Two different crystalline phases, θ-Al 5 Sm and ε-Al 60 Sm 11 , are found to form in the different regions of the same metallic glass ribbon during the devitrification. The grain size of ε-Al 60 Sm 11 phase shows a strong spatial heterogeneity. Coarse-grained ε-Al 60 Sm 11 phase coupled with the small volume fraction of θ-Al 5 Sm phase is preferably formed close to wheel side of the melt-spun ribbon. Combining experimental characterization and computational simulations, we show that phase selection and microstructure evolution can be traced back to different types and populations of atomic clusters that serve as precursors for the nucleation of different crystalline phases. Inhomogeneous cooling rates cause different structure orders across the glass sample during the quenching process. Our findings provide direct insight into the effect of structural order on the crystallization pathways during the devitrification of metallic glass. It also opens an avenue to study the detailed nucleation process at the atomic level using the metallic glass as a platform and suggests the opportunity of microstructure and property design via controlling the cooling process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Modeling Vapor Transport Deposition of Metal-halide Perovskite Thin Films for Photovoltaic and Optoelectronic Devices

Over the past decade, metal halide perovskites (MHPs) have emerged as a promising materials platform for high-efficiency solar cells and low-cost optoelectronics. However, there are challenges that frustrate the large-scale manufacturing of MHP devices, including difficulty in controlling film composition, interface formation and their device instability under ambient conditions. Vapor processing offers an attractive path to manufacturability, while also opening the door to new opportunities in device design that could favorably impact ultrahigh efficiency tandem solar cells or overall stability. Emphasis here is on the use of an alternate processing methodology, vapor transport deposition (VTD), to deposit the MHP layer. In experimental work, we found that our deposition system had significant run-to-run variations in film thickness and composition. To understand and resolve these issues, we use COMSOL Multiphysics software to model the precursor deposition rate numerically, trying to guide the broad range of parameters in the system. The result can be matched with experimental data and provides insight into system hydrodynamics and molar transport effects. Finally, we show that chamber pressure is a key factor to scale up the VTD technique.

Hsu, Wan-Ju↗
DOE OSTI2022

Modeling Vapor Transport Deposition of Metal-halide Perovskite Thin Films for Photovoltaic and Optoelectronic Devices

Over the past decade, metal halide perovskites (MHPs) have emerged as a promising materials platform for high-efficiency solar cells and low-cost optoelectronics. However, there are challenges that frustrate the large-scale manufacturing of MHP devices, including difficulty in controlling film composition, interface formation and their device instability under ambient conditions. Vapor processing offers an attractive path to manufacturability, while also opening the door to new opportunities in device design that could favorably impact ultrahigh efficiency tandem solar cells or overall stability. Emphasis here is on the use of an alternate processing methodology, vapor transport deposition (VTD), to deposit the MHP layer. In experimental work, we found that our deposition system had significant run-to-run variations in film thickness and composition. To understand and resolve these issues, we use COMSOL Multiphysics software to model the precursor deposition rate numerically, trying to guide the broad range of parameters in the system. The result can be matched with experimental data and provides insight into system hydrodynamics and molar transport effects. Finally, we show that chamber pressure is a key factor to scale up the VTD technique.

Hsu, Wan-Ju↗
DOE OSTI2025

Laser-driven flash x-ray radiography of a shocked metallic foil

Characterizing hydrodynamic instability evolution in millimeter-scale, high-Z foils is crucial for understanding complex phenomena in high-energy-density physics. Here, we demonstrate a proof-of-concept, laser-driven flash x-ray radiography platform tailored for two-dimensional linear density mapping in shocked high-Z foils. Using chromium (Cr) foils with internal shockwaves (∼100 μm width), our platform achieves a spatial resolution of 59.8 ± 1.4 μm by employing a broadband x-ray source extending into the hundreds of keV range. The setup combines a compound parabolic concentrator cone with a tantalum wire target, a magnetic field to deflect residual transmitted electrons, and a copper casing to shield the sides and rear of the image plate pack. By varying the delay of the short-pulse beam driving the flash x-ray source, we resolve shockwave dynamics, specifically the velocity, position, width, and density profile, within the Cr foil. Reported experimental results are consistent with the corresponding hydrodynamics and radiation transport simulations, which accurately reproduce the measured electron and x-ray source terms. These developments enable the conversion of shockwave radiographs into two-dimensional density maps, enhancing interpretability for hydrodynamic instability evolution applications and validating the simulation approach.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Robotics Plan in Support of DOME Testbed Operations

Various robotic tooling options have been evaluated for the NRIC DOME concept of operations (ConOps). Framatome was contracted to develop a wide-ranging list of commercial off the shelf (COTS) and custom robotic systems to be considered for performing the DOME ConOps functions. Subsequent project tasks from Framatome narrowed down the list and scored the most viable options. The abbreviated list, and associated scoring, has been reviewed and assessed to provide formal recommendations for the robotic ConOps functions of DOME. The overhead telescoping mast & Kraft arm assembly is recommended as the primary system for reactor demobilization and removal. The estimated cost is $\$700$K with a timeline to develop and deliver of about 2.5 years. The mast & Kraft arm would still require an overhead lift system for mobilization and installation. Either the refurbished polar crane or a new gantry crane delivery platform could both serve as the overhead lift and delivery system. The estimated costs for the refurbishment polar crane and new gantry crane systems are, respectively, $\$4.4$M and $\$3$M with about 2.5 years to develop and deliver. A Brokk + Kraft crawler & arm is recommended as a secondary robotic system to support the overhead mast & Kraft arm system. The Brokk + Kraft crawler & arm would cost an estimated $\$726$k and would take about 1.5 years to develop and deliver. The Boston Dynamics SPOT robot is also recommended for the in-service monitoring during experimentation operations. The estimated cost is $\$220$K with a timeline to deliver of 8-14 months. The Elios 3 aerial drone is recommended to perform large area radiation dose rate mapping and visual inspections. The estimated cost is a $\$100$K and will also need about 8-14 months to develop and deliver. A mockup rig is also recommended to be procured an employed to test & verify the robotic capabilities as well as provide needed training for operations personnel. It is estimated that a mockup rig would cost about $\$500$k and would take up to a year to develop and build.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Uncovering the phonon spectra and lattice dynamics of plastically deformable InSe van der Waals crystals

Stacking two-dimensional (2D) van der Waals (vdW) materials in a layered bulk structure provides an appealing platform for the emergence of exotic physical properties. As a vdW crystal with exceptional plasticity, InSe offers the opportunity to explore various effects arising from the coupling of its peculiar mechanical behaviors and other physical properties. Here, we employ neutron scattering techniques to investigate the correlations of plastic interlayer slip, lattice anharmonicity, and thermal transport in InSe crystals. Not only are the interlayer slip direction and magnitude well captured by shifts in the Bragg reflections, but we also observe a deviation from the expected Debye behaviour in the heat capacity and lattice thermal conductivity. Combining the experimental data with first-principles calculations, we tentatively attribute the observed evidence of strong phonon-phonon interactions to a combination of a large acoustic-optical frequency resonance and a nesting effect. These findings correlate the macroscopic plastic slip and the microscopic lattice dynamics, providing insights into the mechano-thermo coupling and modulation in 2D vdW materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO 2 Reduction Catalyzed by an Iron–Terpyridine Complex

[Fe(tpyPY2Me)] 2+ ([Fe] 2+ ) is a homogeneous electrocatalyst for converting CO 2 into CO featuring low overpotentials of <100 mV, near-unity selectivity, and high activity with turnover frequencies faster than 100 000 s -1 . To identify the origins of its exceptional performance and inform future catalyst design, we report a combined computational and experimental study that establishes two distinct mechanistic pathways for electrochemical CO 2 reduction catalyzed by [Fe] 2+ as a function of applied overpotential. Electrochemical data shows the formation of two catalytic regimes at low (η TOF/2 of 160 mV) and high (η TOF/2 of 590 mV) overpotential plateaus. We propose that at low overpotentials [Fe] 2+ undergoes a two-electron reduction, two-proton-transfer mechanism (electrochemical-electrochemical-chemical-chemical, EECC), where turnover occurs through the dicationic iron complex, [Fe] 2+ . Computational analysis supports the importance of the singlet ground-state electronic structure for CO 2 binding and that the rate-limiting step is the second protonation in this low-overpotential regime. When more negative potentials are applied, an additional electron-transfer event occurs through either a stepwise or proton-coupled electron-transfer (PCET) pathway, enabling catalytic turnover from the monocationic iron complex ([Fe] + ) via an electrochemical-chemical-electrochemical-chemical (ECEC) mechanism. Comparison of experimental kinetic data obtained from variable controlled potential electrolysis (CPE) experiments with direct product detection with calculated rates obtained from the energetic span model supports the PCET pathway as the most likely mechanism. Moreover, we build upon this mechanistic understanding to propose the design of an improved ligand framework that is predicted to stabilize the key transition states identified in our study and explore their electronic structures using an energy decomposition analysis. Finally, taken together, this work highlights the value of synergistic computational/experimental approaches to decipher mechanisms of new electrocatalysts and direct the rational design of improved platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Lab-Scale Cable-Driven Parallel Robot Prototype for Automated Prefabricated Component Manipulation

This paper presents the design and evaluation of a lab-scale cable-driven parallel robot (CDPR) developed as a flexible platform for automated installation of prefabricated components onto exterior building envelopes. Traditional manual installation methods for prefabricated components, which depend on scaffolding, cranes, cherry pickers, and verbal coordination, are not only labor-intensive and error-prone but also face significant limitations in dense urban environments due to site access constraints. To address these challenges, we developed a lab-scale CDPR platform capable of autonomously transporting building envelope components from a designated pickup zone to their target installation location, minimizing the need for human intervention. This study describes the system’s mechanical design, actuation architecture, real-time feedback system, and control strategy of the CDPR, and evaluates its performance in a laboratory environment. The robot’s actuation system uses torque control for end-effector manipulation. The robot’s real-time pose feedback comes from a construction-grade total station and a wireless inertial measurement unit (IMU), which together support precise end-effector control. Experimental results demonstrate the successful integration of the hardware, sensing, state estimation, and control subsystems. Preliminary tests showed that our lab-scale prototype can position the end effector with an error of less than 3 mm, which is a level of precision not previously achieved by existing CDPRs in construction applications. The key findings are twofold: (1) torque-only control is necessary but not sufficient for minimizing final pose error, and (2) incorporating real-time pose feedback can achieve the desired placement accuracy.

Liu, Yifang [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Xylanolytic metabolism is regulated by coordination of transcription factors XynR and XylR in extremely thermophilic Caldicellulosiruptorales

ABSTRACT Global transcription factors (TFs) control metabolic processes in bacteria to efficiently utilize available carbon. The orderCaldicellulosiruptoraleshas drawn interest due to the ability of its members to degrade components of lignocellulosic biomass. Regulatory reconstruction ofAnaerocellum (f. Caldicellulosiruptor) besciiidentified two major global transcription factors for xylan utilization, XynR and XylR, and the corresponding putative transcription factor binding sites. Recombinant versions of XynR (LacI family) and XylR (ROK family) were subjected to fluorescence polarization (FP) and biolayer interferometry (BLI) analysis to confirm the predicted binding sites. Four XynR sites and two XylR sites were validated, accounting for 20 of 26 genes regulated by XynR and six of seven genes regulated by XylR. Bioinformatic analysis of the individual genes controlled by the two regulators showed an inter-dependent scheme for xylan conversion; the transport of xylooligosaccharides (XOS) is dependent on XylR, while enzymes responsible for hydrolysis are controlled by both regulators. For xylose catabolism by the xylose isomerase-xylulose kinase pathway, regulation is also split, with XylR controlling xylose isomerase and XynR controlling xylokinase. The XynR/XylR regulator pair withinA. besciiis conserved in all sequenced species ofCaldicellulosiruptorales, suggesting similarities in regulating linear xylan conversion. In other xylanolytic thermophiles, XylR homologs control xylan degradation, compared to just 6 out of 26 genes forA. bescii. These results show that two separate regulatory schemes (dual repression) are coordinated byA. besciito effectively regulate the hemicellulose inventory and xylan catabolism. IMPORTANCE To take full advantage of extreme thermophiles as platform metabolic engineering microorganisms, the tools for genetic manipulation must be further developed, and strategies that exploit a better understanding of metabolic regulation need to be discerned.Anaerocellum bescii, the most studied of the extremely thermophilic fermentative anaerobic bacteria that can utilize microcrystalline cellulose, can degrade microcrystalline cellulose and hemicellulose and has been metabolically engineered to convert the resulting sugars to products such as ethanol and acetone. For xylan, in particular, two major global transcription factors (TFs), XynR and XylR, play a role in sugar metabolism, although their predicted regulatory interdependence from bioinformatics analysis has not been elucidated experimentally. Here, fluorescence polarization (FP) and biolayer interferometry (BLI) were used to explore this issue to support metabolic engineering efforts aimed at improving carbohydrate processing to industrial chemicals.

Biotechnology & Applied Microbiology↗
DOE OSTI2023

Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C λ interface

Bispecific antibodies represent an increasingly large fraction of biologics in therapeutic development due to their expanded scope in functional capabilities. Asymmetric monovalent bispecific IgGs (bsIgGs) have the additional advantage of maintaining a native antibody-like structure, which can provide favorable pharmacology and pharmacokinetic profiles. The production of correctly assembled asymmetric monovalent bsIgGs, however, is a complex engineering endeavor due to the propensity for non-cognate heavy and light chains to mis-pair. Previously, we introduced the DuetMab platform as a general solution for the production of bsIgGs, which utilizes an engineered interchain disulfide bond in one of the C H 1-C L domains to promote orthogonal chain pairing between heavy and light chains. While highly effective in promoting cognate heavy and light chain pairing, residual chain mispairing could be detected for specific combinations of Fv pairs. Here, we present enhancements to the DuetMab design that improve chain pairing and production through the introduction of novel electrostatic steering mutations at the C H 1-C L interface with lambda light chains (C H 1-C λ ). These mutations work together with previously established charge-pair mutations at the C H 1-C L interface with kappa light chains (C H 1-C κ ) and Fab disulfide engineering to promote cognate heavy and light chain pairing and enable the reliable production of bsIgGs. Importantly, these enhanced DuetMabs do not require engineering of the variable domains and are robust when applied to a panel of bsIgGs with diverse Fv sequences. We present a comprehensive biochemical, biophysical, and functional characterization of the resulting DuetMabs to demonstrate compatibility with industrial production benchmarks. Overall, this enhanced DuetMab platform substantially streamlines process development of these disruptive biotherapeutics.

60 APPLIED LIFE SCIENCES↗