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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Operando characterization and regulation of metal dissolution and redeposition dynamics near battery electrode surface

Mn dissolution has been a longstanding, ubiquitous issue that negatively impacts the performance of Mn-based battery materials. Mn dissolution involves complex chemical and structural transformations at the electrode-electrolyte interface. The continuously evolving electrodeelectrolyte interface has posed great challenges for characterizing the dynamic interfacial process and quantitatively establishing the correlation with battery performance. In this study, we visualize and quantify the temporally and spatially resolved Mn dissolution/redeposition (D/R) dynamics of electrochemically operating Mn-containing cathodes. The particle-level and electrode-level analyses reveal that the D/R dynamics is associated with distinct interfacial degradation mechanisms at different states of charge. Our results statistically differentiate the contributions of surface reconstruction and Jahn-Teller distortion to the Mn dissolution at different operating voltages. Introducing sulfonated polymers (Nafion) into composite electrodes can modulate the D/R dynamics through trapping the dissolved Mn species and rapidly establishing the local Mn D/R equilibrium. This work represents an inaugural effort to pinpoint the chemical and structural transformations responsible for Mn dissolution via an operando synchrotron study and develops an effective method to regulate Mn interfacial dynamics for improving battery performance.

25 ENERGY STORAGE↗

DOE OSTI2016

Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir 2 (dimen) 4 ] 2+ , where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute–solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2018

Orbital Characterization of GJ1108A System, and Comparison of Dynamical Mass with Model-Derived Mass for Resolved Binaries

We report an orbital characterization of GJ1108Aab that is a low-mass binary system in the pre-main-sequence phase. Via the combination of astrometry using adaptive optics and radial velocity measurements, an eccentric orbital solution of e = 0.63 is obtained, which might be induced by the Kozai–Lidov mechanism with a widely separated GJ1108B system. Combined with several observed properties, we conﬁrm that the system is indeed young. Columba is the most probable moving group, to which the GJ1108A system belongs, although its membership to the group has not been established. If the age of Columba is assumed for GJ1108A, the dynamical masses of both GJ1108Aa and GJ1108Ab (M(sub dynamical,GJ1108Aa) = 0.72 ± 0.04 Solar Mass and M(sub dynamical,GJ1108Ab) = 0.30 ± 0.03 Solar Mass) are more massive than what an evolutionary model predicts based on the age and luminosities. We consider that the discrepancy in mass comparison can be attributed to an age uncertainty; the system is likely older than stars in Columba, and effects that are not implemented in classical models such as accretion history and magnetic activity are not preferred to explain the mass discrepancy. We also discuss the performance of the evolutionary model by compiling similar low-mass objects in the evolutionary state based on the literature. Consequently, it is suggested that the current model on average reproduces the mass of resolved low-mass binaries without any signiﬁcant offsets.

Mizuki, T.↗

NASA NTRS2009

Virtex-4VQ dynamic and mitigated single event upset characterization summary

This report is the result of funding by the NASA Electronic Parts and Packaging Program (NEPP) and the combined efforts of members within the Xilinx Radiation Test Consortium (XRTC), sometimes known as the Xilinx Single Event Effects (SEE) Test Consortium. The XRTC is a voluntary association of aerospace entities, including leading aerospace companies, universitie and national laboratories, combining resources to characterize reconfigurable, field programmable gate arrays (FPGAs) for aerospace applications. Previous publications of Virtex-4 radiation results are for commercial (non-epitaxial) devices; see, for example, Refs. 1–5. A notable exception is Ref. 6, which presents XRTC upset measurements of storage elements in the PowerPC405s in the XQR4VFX60. This work represents a continuation of the efforts reported in the “Virtex-4QV Static SEU Characterization Summary” [7]. The contents of this report describe various Single Event Functional Interrupt (SEFI) and Single Event Upset (SEU) modes seen while dynamically exercising the clocked resources within Virtex-4 devices and the corresponding mitigation techniques related to the aforementioned observed SEFI modes.

Allen, Gregory↗

NASA NTRSDate not supplied

Off-Design Analysis of Axisymmetric External-Compression Supersonic Inlets for Mach 1.4 to 2.0

Supersonic axisymmetric, external-compression inlets designed for freestream Mach numbers of Mach 1.4, 1.7, and 2.0 were evaluated to characterize their off-design performance. The inlets were characterized as isolated from the airframe with freestream conditions, engine-face geometry, and flow rates established from a reference NASA commercial aircraft concept. The off-design performance was characterized using computational fluid dynamics (CFD) simulations. The study characterized the off-design performance at the cruise condition for variations in the inlet flow rate, angle-of-attack, and freestream Mach number. Also characterized was the inlet performance at take-off and approach-to-landing conditions for which the use of auxiliary intakes was included. The inlet performance was characterized by the flow rates, total pressure recovery and distortion, and drag. An understanding of the off-design performance of the axisymmetric inlets provides information for the selection of inlets for commercial supersonic aircraft.

Supersonic Inlets↗

NASA NTRSDate not supplied

Off-Design Analysis of Axisymmetric External-Compression Supersonic Inlets for Mach 1.4 to 2.0

Supersonic Inlets↗

DOE OSTI2025

Developing ML/AI Methods for High-Throughput Characterization of Multiple-Sensor Streams of Tokamak Dynamics for High-Speed Control (Final Report)

This project evaluated and developed new mathematical and algorithmic techniques capable of handling (in real-time) the growing amounts of data generated by modern fusion research. While existing numerical linear algebra (NLA) methods provide the backbone to classical data analysis and algorithms, these methods fundamentally do not port to distributed architectures nor do they allow low-latency data reduction for control. Motivated by the needs for modern fusion reactors, this project explored and implemented new numerical methods to characterize plasma dynamics, respond in real-time to discharge evolution, and to process massive-scale data accurately and rapidly more fully. This project links expertise in multiple-sensor diagnostics of tokamak plasma dynamics from Columbia University’s Plasma Physics Laboratory with expertise in massive-scale data reduction and extreme data control algorithms at Columbia University’s Data Science Institute. This interdisciplinary project (i) applied machine learning methods, (ii) implemented a properly-trained neural-network for very fast processing of high-speed plasma videography, and (ii) developed the applied mathematical methods, based on randomized-NLA (rNLA) routines, for data analysis, reduction, and real-time control. The Columbia University High Beta Tokamak-Extended Pulse (HBT-EP) facility provided data to test new algorithms and partnership with Columbia University's Data Sciences Institute evaluated the broader use of new algorithms for many challenging control applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Residue Specific Characterization of Electrostatics, Conformational Heterogeneity, and Dynamics of Electron Transfer Proteins with Linear and Nonlinear Infrared Spectroscopy. Final Report

The goal of this research project was to further our understanding of biological electron transfer through the development and application of new methods for studying proteins and their complexes with high spatial and temporal detail. The approach was based on incorporation of reporter bonds with distinct vibrational frequencies at specific locations in proteins and their characterization through the interaction of the bonds with pulses of infrared light. The project focused on the proteins plastocyanin (Pc) and cytochrome (cyt) f, two electron transfer partners in photosynthesis. The first thrust of the project was the incorporation of carbon deuterium bonds as non-perturbative probes at a ligand to the copper ion of Pc and their use to detect changes in the bonding due to the number of electrons at the metal and how the bonding changes upon association with cyt f. Toward developing more advanced approaches to characterize proteins, we incorporated a stronger reporter, the cyano group of cyanophenylalanine, at several locations in Pc and measured the frequency dynamics in the absence and presence of cyt f. The acquired data improved the current model for the protein complex. Notably, the data indicated that the majority of the population is involved in a loosely bound complex, providing insight into the nature of the ensembles formed by electron transfer protein complexes that is not available via other approaches. In addition to learning about the protein complex, we made strides toward developing and improving the new experimental approach to study highly dynamic behaviors of proteins.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2013

Dynamic Mechanical Analysis (DMA) to Help Characterize Vespel SP-211 Polyimide Material for Use as a 750 F Valve Seal on the Ares I Upper Stage J-2X Engine

DuPont(tm) Vespel(R) SP-211 polyimide was selected as the top candidate seal material for use in the Oxidizer Turbine Bypass Valve (OTBV) on NASA's Ares I Upper Stage J-2X engine. In the OTBV, the seal material would get exposed to temperatures up to 750degF for approx 10 minutes at a time. Although the J-2X engine is not reusable, the valve material could be exposed to multiple temperature cycles up to 750degF during engine operation. The Constellation Program that included the Ares I rocket was eventually cancelled, but the J-2X engine was chosen for continued use for development of NASA's Space Launch System (SLS). The SLS is a heavy-lift launch vehicle that will have capability of taking astronauts and hardware to the Moon, Mars and asteroids. Dynamic mechanical analysis (DMA) was one of several test techniques used to characterize Vespel SP-211 to help prove its worthiness for use on the OTBV of the J-2X engine.

Wingard, Doug↗

NASA NTRS2013

Dynamic Mechanical Analysis (DMA) to Help Characterize Vespel SP-211 Polyimide Material for Use as a 750 F Valve Seal on the Ares I Upper Stage J-2X Engine

DuPont (TM) Vespel (R) SP-211 polyimide was selected as the top candidate seal material for use in the Oxidizer Turbine Bypass Valve (OTBV) on NASA's Ares I Upper Stage J-2X engine. In the OTBV, the seal material would get exposed to temperatures up to 750degF for approx 10 minutes at a time. Although the J-2X engine is not reusable, the valve material could be exposed to multiple temperature cycles up to 750 F during engine operation. The Constellation Program that included the Ares I rocket was eventually cancelled, but the J-2X engine was chosen for continued use for development of NASA's Space Launch System (SLS). The SLS is a heavy-lift launch vehicle that will have capability of taking astronauts and hardware to the Moon, Mars and asteroids. Dynamic mechanical analysis (DMA) was one of several test techniques used to characterize Vespel SP-211 to help prove its worthiness for use on the OTBV of the J-2X engine.

Wingard, Doug↗

DOE OSTI2023

Granger Causality for prediction in Dynamic Mode Decomposition: Application to power systems

Here, the dynamic mode decomposition (DMD) technique extracts the dominant modes characterizing the innate dynamical behavior of the system within the measurement data. For appropriate identification of dominant modes from the measurement data, the DMD algorithm necessitates ensuring the quality of the input measurement data sequences. On that account, for validating the usability of the dataset for the DMD algorithm, the paper proposed two conditions: Persistence of excitation (PE) and the Granger Causality Test (GCT). The virtual data sequences are designed with the hankel matrix representation such that the dimensions of the subspace spanning the essential system modes are increased with the addition of new state variables. The PE condition provides the lower bound for the trajectory length, and the GCT provides the order of the model. Satisfying the PE condition enables estimating an approximate linear model, but the predictability with the identified model is only assured with the temporal causation among data searched with GCT. The proposed methodology is validated with the application for coherency identification (CI) in a multi-machine power system (MMPS), an essential phenomenon in transient stability analysis. The significance of PE condition and GCT is demonstrated through various case studies implemented on 22 bus six generator system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Accurate and efficient predictions of keyhole dynamics in laser materials processing using machine learning-aided simulations

The keyhole phenomenon has been widely observed in laser materials processing, including laser welding, remelting, cladding, drilling, and additive manufacturing. Keyhole-induced defects, primarily pores, dramatically affect the performance of final products, impeding the broad use of these laser-based technologies. The formation of these pores is typically associated with the dynamic behavior of the keyhole. So far, the accurate characterization and prediction of keyhole features, particularly keyhole depth, as a function of time, has been a challenging task. In situ characterization of keyhole dynamic behavior using the synchrotron X-ray technique is informative but complicated and expensive. Current simulations are generally hindered by their poor accuracy and generalization abilities in predicting keyhole depths due to the lack of accurate laser absorptance data. In this study, we develop a machine learning-aided simulation method that accurately predicts keyhole dynamics, especially in keyhole depth fluctuations, over a wide range of processing parameters. In two case studies involving titanium and aluminum alloys, we achieve keyhole depth prediction with a mean absolute percentage error of 10 %, surpassing those simulated using the ray-tracing method with an error margin of 30 %, while also reducing computational time. This exceptional fidelity and efficiency empower our model to serve as a cost-effective alternative to synchrotron experiments. Our machine learning-aided simulation method is affordable and readily deployable for a large variety of materials, opening new doors to eliminate or reduce defects for a wide range of laser materials processing techniques.

Computational fluid dynamics↗

DOE OSTI2018

Characterization of radiation damage in TiO 2 using molecular dynamics simulations

Molecular dynamics simulations are carried out to characterize irradiation effects in TiO 2 rutile, for wide ranges of temperatures (300–900 K) and primary knock-on atom (PKA) energies (1–10 keV). The number of residual defects decreases with increased temperature and decreased PKA energy, but is independent of PKA type. In the ballistic phase, more oxygen than titanium defects are produced, however, the primary residual defects are titanium vacancies and interstitials. Defect clustering depends on the PKA energy, temperature, and defect production. For some 10 keV PKAs, the largest cluster of vacancies at the peak of the ballistic phase and after annealing has up to ≈1200 and 100 vacancies, respectively. For the 10 keV PKAs at 300 K, the energy storage, primarily in residual Ti vacancies and interstitials, is estimated at 140–310 eV. It decreases with increased temperature to as little as 5–180 eV at 900 K. In conclusion, selected area electron diffraction patterns and radial distribution functions confirm that although localized amorphous regions form during the ballistic phase, TiO 2 regains full crystallinity after annealing.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Box truss antenna technology status

Recent technology development activities for box truss structures and box truss antennas are summarized. Three primary activities are discussed: the development of an integrated analysis system for box truss mesh antennae; dynamic testing to characterize the effect of joint free play on the dynamic behavior of box truss structures; and fabrication of a 4.5 meter diameter offset fed mesh reflector integrated to an all graphite epoxy box truss cube.

Coyner, J. V.↗

NASA NTRS1987

Box truss antenna technology status

Coyner, J. V.↗

DOE OSTI2016

Discrimination of correlated and entangling quantum channels with selective process tomography

The accurate and reliable characterization of quantum dynamical processes underlies efforts to validate quantum technologies, where discrimination between competing models of observed behaviors inform efforts to fabricate and operate qubit devices. We present a protocol for quantum channel discrimination that leverages advances in direct characterization of quantum dynamics (DCQD) codes. We demonstrate that DCQD codes enable selective process tomography to improve discrimination between entangling and correlated quantum dynamics. Numerical simulations show selective process tomography requires only a few measurement configurations to achieve a low false alarm rate and that the DCQD encoding improves the resilience of the protocol to hidden sources of noise. Lastly, our results show that selective process tomography with DCQD codes is useful for efficiently distinguishing sources of correlated crosstalk from uncorrelated noise in current and future experimental platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Building Model Calibration: Validation of GridLAB-D Thermal Dynamics Modeling

This report investigates how well GridLAB-D’s house model characterizes the thermal dynamics of buildings given the overpredicted diurnal electric load swing observed in the Distribution System Operation with Transactive (DSO+T) study. This study seeks to validate GridLAB-D’s house model by calibrating it to data from the well-instrumented Pacific Northwest National Laboratory Lab Homes in Richland, WA. The datasets chosen included multiple pre-cooling and pre-heating testing periods where the indoor air temperature was allowed to float over a multi-hour length of time to mimic diurnal behavior. The multi-season calibrations were evaluated by comparing the heating/cooling electric power, indoor air temperature, and the rise/decay time during temperature float periods with Lab Homes data. The default GridLAB-D assumptions for latent load fraction, air heat capacity, mass heat capacity, window-to-wall-ratio, overall envelope conductance (assumed as NORMAL thermal integrity level), and solar heat gain coefficient were compared with the calibrated model to confirm when the default assumptions were adequate and the impact of calibration on the accuracy of modeling the thermal dynamics of homes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

EPR and 31 P ENDOR Characterization of Pseudo-Jahn–Teller Dynamics and N 2 Activation in Functional Nitrogenase Models, P 3 E M(N 2 ) (M = Fe, Co; E = Si, B, C)

Here, the nominally trigonal, pseudo-Jahn-Teller (PJT)-active, S = ½ N 2 -bound transition-metal complexes, P 3 E M(N 2 ), M = Fe, Co, with three in-plane phosphine-ligands and axial donors, E = Si, B, C, include functional nitrogenase models that catalyze reduction of N 2 to NH 3 . We applied EPR, 31 P ENDOR spectroscopy and DFT computations to characterize the PJT-induced distortions of four selected P 3 E M(N 2 ), revealing how the metal-ion and axial ligand E together tune both PJT dynamics and N 2 activation for reduction. Comparisons reveal an unrecognized correlation between PJT distortion, M-E bond elasticity, and N 2 activation, providing guidelines for designing bioinspired N 2 -reduction catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗