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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 973 records · Page 54

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NASA NTRSDate not supplied

EMU CO2 Washout Comparative Assessments for the HAB/HAP-E in Support of EVA 80

After water was reported in the Extravehicular Mobility Unit (EMU) helmet during ISS US EVA 80, mitigation strategies were created to attempt to arrest the motion of any droplets that enter the helmet for future Extravehicular Activities (EVAs). This included adding absorbent materials into the interior of the helmet. But before a mitigation strategy can be implemented, it must first be proven to be safe. Towards this aim, a computational fluid dynamics (CFD) model was developed to assess the effect that the absorbent material has on the concentration of carbon dioxide in the EMU helmet. Within a small, closed volume such as a helmet, some amount of the carbon dioxide produced by the suit-wearer will be re-inhaled before being cleared from the oral-nasal region. The ability of the suit to remove carbon dioxide is referred to as CO2 washout. Pathological levels of inhaled CO2 (hypercapnia) are associated with dizziness, fatigue, and headaches. The CFD model was built in ANSYS Fluent and adapted to assess CO2 washout in a variety of scenarios grouped into three categories: ventilation cases, varying metabolic rates, and varying sorbent material configurations. The presence of the sorbent material did not prove detrimental to CO2 washout in the helmet.

Moses Navarro↗

DOE OSTI2017

Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine

The quantum chemical mass spectrometry for materials science (QCMS{sup 2}) method is used to verify the proposed mechanism for proton transfer – the Mobile Proton Model (MPM) – by histidine for ten XHS tripeptides, based on quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. The fragmentations of the different intermediate structures in the MPM mechanism are studied within the QCMS{sup 2} framework, and the energetics of the proposed mechanism itself and those of the fragmentations of the intermediate structures are compared, leading to the computational confirmation of the MPM. In addition, the calculations suggest that the mechanism should be extended from considering only the formation of five-membered ring intermediates to include larger-ring intermediates. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Radiological Source Term Estimation and Isotopic Identification with Parallel Log Domain Particle Filters

This paper presents a parallel log-domain particle filtering algorithm combined with gamma spectrum unfolding to perform localization, identification, and evaluation of multiple point sources of various isotopes in an environment with attenuating obstacles. The method uses sets of precomputed attenuation kernels that map the attenuation characteristics of the environment. These kernels are specific to the energy level of a photopeak of interest. The spectral measurements are deconvolved into count measurements of each photopeak. These count measurements are fed into a set of parallel particle filters using attenuation kernels computed for that photopeak’s energy level. The individual regularized particle filters perform all likelihood calculations in the logarithmic domain to mitigate the effects of particle degeneracy. The output of each particle filter is combined to estimate which isotopes are present as well as their positions and strengths. The performance of the algorithm is characterized in a lab-scale environment using a mobile robot equipped with a gamma ray spectrometer in the presence of up to three different radioactive isotopes simultaneously. The sources were localized to within 10 cm, and their strengths were estimated within 10% of their true values. Furthermore, the isotopes were all correctly identified, and no spurious sources were reported.

42 ENGINEERING↗

DOE OSTI2025

Algorithms and file structures to extend and enhance liquid chromatography and ion mobility mass spectrometry workflows (CRADA Final Report)

The purpose of this project was to continue supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based protein and metabolite characterization. PNNL worked with Agilent to design, implement, evaluate, and demonstrate new algorithms and integrated them as functionalities into the PNNL-PreProcessor software. The project augmented PNNL’s capabilities to analyze complex proteomics and metabolomics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze these compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining liquid chromatography and ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Stereo-Based Region-Growing using String Matching

We present a novel stereo algorithm based on a coarse texture segmentation preprocessing phase. Matching is performed using a string comparison. Matching sub-strings correspond to matching sequences of textures. Inter-scanline clustering of matching sub-strings yields regions of matching texture. The shape of these regions yield information concerning object's height, width and azimuthal position relative to the camera pair. Hence, rather than the standard dense depth map, the output of this algorithm is a segmentation of objects in the scene. Such a format is useful for the integration of stereo with other sensor modalities on a mobile robotic platform. It is also useful for localization; the height and width of a detected object may be used for landmark recognition, while depth and relative azimuthal location determine pose. The algorithm does not rely on the monotonicity of order of image primitives. Occlusions, exposures, and foreshortening effects are not problematic. The algorithm can deal with certain types of transparencies. It is computationally efficient, and very amenable to parallel implementation. Further, the epipolar constraints may be relaxed to some small but significant degree. A version of the algorithm has been implemented and tested on various types of images. It performs best on random dot stereograms, on images with easily filtered backgrounds (as in synthetic images), and on real scenes with uncontrived backgrounds.

Mandelbaum, Robert↗

DOE OSTI2024

Solar mirror soiling and heliostat inspection from a mobile imaging system and mobile platform

A system or method for an imaging system is provided for inspecting a heliostat. The imaging system includes a platform and a camera mounted on the platform and a heliostat having a plurality of mirrored facets. The camera is positioned to acquire a first image that serves as a reference image and a second image that is a reflected image from at least one facet. The camera stores image data associated with the first image and the second image, and wirelessly transmits the stored image data to a computing apparatus. The computing apparatus compares the first image with the second image and determines a performance parameter associated with the heliostat.

Yellowhair, Julius↗

DOE OSTI2021

Optimal Control of the Energy-Saving Hybrid Hydraulic-Electric Architecture (HHEA) for Off-Highway Mobile Machines

Most off-highway constructions and agriculture equipment use hydraulics, which has unmatched power density, for power transmission and throttling as a means for control. A novel hybrid hydraulic-electric architecture (HHEA) has recently been proposed to improve efficiency for high-power machines that would have been cost-prohibitive to electrify directly. HHEA uses a set of common pressure rails (CPRs) to transmit the majority of power hydraulically and small electric motor drives to modulate that power and to achieve precise control. This article proposes a computationally efficient Lagrange multiplier method (LMM) for computing the optimal sequence of pressure rail selections to minimize energy use. This is needed to evaluate HHEA's energy-saving potential and for iterative architecture design and sizing. An interesting complication is that the cost function is not fully defined until the candidate control sequence is fully specified. This issue is dealt with by decomposing the original problem into a set of sub-problems with additional constraints that can be solved efficiently. Computational effort can be further reduced if actuators are optimized individually instead of together. However, additional steps are required to prevent the constraint functions from becoming discontinuous with respect to the Lagrange multipliers, which is necessary for meeting the constraints. Lastly, a case study of a construction machine demonstrates the efficacy of the method and shows that the HHEA reduces energy consumption by 68%-73% compared to the baseline load-sensing architecture.

Lagrange multiplier↗

NASA NTRS1986

Predictive momentum management for a space station measurement and computation requirements

An analysis is made of the effects of errors and uncertainties in the predicting of disturbance torques on the peak momentum buildup on a space station. Models of the disturbance torques acting on a space station in low Earth orbit are presented, to estimate how accurately they can be predicted. An analysis of the torque and momentum buildup about the pitch axis of the Dual Keel space station configuration is formulated, and a derivation of the Average Torque Equilibrium Attitude (ATEA) is presented, for the case of no MRMS (Mobile Remote Manipulation System) motion, Y vehicle axis MRMS motion, and Z vehicle axis MRMS motion. Results showed the peak momentum buildup to be approximately 20000 N-m-s and to be relatively insensitive to errors in the predicting torque models, for Z axis motion of the MRMS was found to vary significantly with model errors, but not exceed a value of approximately 15000 N-m-s for the Y axis MRMS motion with 1 deg attitude hold error. Minimum peak disturbance momentum was found not to occur at the ATEA angle, but at a slightly smaller angle. However, this minimum peak momentum attitude was found to produce significant disturbance momentum at the end of the predicting time interval.

Adams, John Carl↗

DOE OSTI2019

Resilient Disaster Recovery Logistics of Distribution Systems: Co-Optimize Service Restoration With Repair Crew and Mobile Power Source Dispatch

Repair crews (RCs) and mobile power sources (MPSs) are critical resources for distribution system (DS) outage management after a natural disaster. However, their logistics have not been well investigated. We propose a resilient scheme for disaster recovery logistics to co-optimize DS restoration with the dispatch of RCs and MPSs. A novel co-optimization model is formulated to route RCs and MPSs in the transportation network, schedule them in the DS, and reconfigure the DS for microgrid formation coordinately, etc. The model incorporates different timescales of DS restoration and RC/MPS dispatch, the coupling of transportation and power networks, etc. To ensure radiality of the DS with variable physical structure and MPS allocation, we also model topology constraints based on the concept of spanning forest. The model is convexified equivalently and linearized into a mixed-integer linear programming. To reduce its computation time, preprocessing methods are proposed to preassign a minimal set of repair tasks to depots and reduce the number of candidate nodes for MPS connection. Resilient recovery strategies thus are generated to enhance service restoration, especially by dynamic formation of microgrids that are powered by MPSs and topologized by repair actions of RCs and network reconfiguration of the DS. Case studies demonstrate the proposed methodology.

Disaster recovery logistics↗

DOE OSTI2022

Unconventional Charge Transport in MgCr 2 O 4 and Implications for Battery Intercalation Hosts

Ion transport in solid-state cathode materials prescribes a fundamental limit to the rates batteries can operate; therefore, an accurate understanding of ion transport is a critical missing piece to enable new battery technologies, such as magnesium batteries. Based on our conventional understanding of lithium-ion materials, MgCr 2 O 4 is a promising magnesium-ion cathode material given its high capacity, high voltage against an Mg anode, and acceptable computed diffusion barriers. Electrochemical examinations of MgCr 2 O 4 , however, reveal significant energetic limitations. Motivated by these disparate observations; herein, we examine long-range ion transport by electrically polarizing dense pellets of MgCr 2 O 4 . Our conventional understanding of ion transport in battery cathode materials, e.g., Nernst-Einstein conduction, cannot explain the measured response since it neglects frictional interactions between mobile species and their nonideal free energies. In this work, we propose an extended theory that incorporates these interactions and reduces to the Nernst-Einstein conduction under dilute conditions. This theory describes the measured response, and we report the first study of long-range ion transport behavior in MgCr 2 O 4 . We conclusively show that the Mg chemical diffusivity is comparable to lithium-ion electrode materials, whereas the total conductivity is rate-limiting. Given these differences, energy storage in MgCr 2 O 4 is limited by particle-scale voltage drops, unlike lithium-ion particles that are limited by concentration gradients. Future materials design efforts should consider the interspecies interactions described in this extended theory, particularly with respect to multivalent-ion systems and their resultant effects on continuum transport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

FY24 Progress Report on Viscosity and Thermal Conductivity Measurements of Nuclear Industry Relevant Chloride Salts: An Experimental and Computational Study

As presented in this report, experimental and computational techniques were performed to assess the viscosity and thermal conductivity of key alkali and actinide chloride mixtures for molten salt reactor developers. These mixtures were pure LiCl, NaCl-KCl, LiCl-NaCl, LiCl-KCl, LiCl-NaCl-KCl, and NaCl-UCl 3 . Experimental measurements of viscosity were performed with a rolling ball viscometer, whereas experimental measurements of thermal conductivity were performed with a variable gap apparatus. Additional benchmarking work was performed using both property measurement systems to prepare for x-ray radiography in stainless-steel crucibles for viscosity and to ensure that calibration methods were accurate for thermal conductivity before assessing the NaCl-UCl 3 system. Validation data for the NaCl-UCl 3 in literature are minimal. Details on the calibration methods, salt measurement processes, and sources of error and uncertainty are discussed in detail for both property measurements. The computational methods described herein involved ab-initio molecular dynamics (AIMD) calculations using CP2K. The calculations were performed for the LiCl-KCl-NaCl and NaCl-UCl 3 systems. These calculations not only provided thermophysical property estimations for comparison to experimental data, but they also allowed for the determination of diffusion coefficients, coordination numbers, and radial distribution functions to provide insight into ion mobility and local coordination environments, which is linked to macroscopic property trends.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2004

Aeolian Sediment Transport Pathways and Aerodynamics at Troughs on Mars

Interaction between wind regimes and topography can give rise to complex suites of aeolian landforms. This paper considers aeolian sediment associated wit11 troughs on Mars and identifies a wider range of deposit types than has previously been documented. These include wind streaks, falling dunes, "lateral" dunes, barchan dunes, linear dunes, transverse ridges, sand ramps, climbing dunes, sand streamers, and sand patches. The sediment incorporated into these deposits is supplied by wind streaks and ambient Planitia sources as well as originating within the trough itself, notably from the trough walls and floor. There is also transmission of sediment between d~~neTsh. e flow dynamics which account for the distribution of aeolian sediment have been modeled using two-dimensional computational fluid dynamics. The model predicts flow separation on the upwind side of the trough followed by reattachment and acceleration at the downwind margin. The inferred patterns of sediment transport compare well with the distribution of aeolian forms. Model data indicate an increase of wind velocity by approx. 30 % at the downwind trough margin. This suggests that the threshold wind speed necessary for sand mobilization on Mars will be more freq~~entmlye t in these inclined locations.

Bourke, Mary C.↗

DOE OSTI2026

Disentangling cation effects on ion mobility and structure in ionic liquid electrolytes

Ionic liquids (ILs) are low-temperature molten salts, where ion transport is primarily governed by ion–ion interactions. Yet, the impact of organic IL cations on critical electrolyte properties such as ion dissociation and overall transport behavior in lithium-salt-doped ILs remains poorly understood. Moreover, despite their critical role in designing IL-based electrolytes for energy storage applications, ion–ion interactions and ion-specific transport under an applied electrical potential are seldom quantified, largely due to the unique experimental and computational challenges involved. Herein, we compare transport properties obtained using 1 H, 7 Li, and 19 F pulsed-field gradient nuclear magnetic resonance (NMR) and electrophoretic NMR (eNMR) with those measured by electrochemical impedance spectroscopy. Non-equilibrium molecular dynamics (MD) simulations and eNMR confirm the presence of negatively charged [Li(TFSI) n ] (1−n) aggregates that migrate towards the positive electrode, resulting in negative lithium transference numbers. Equilibrium MD simulations reveal a vehicular Li ion transport mechanism facilitated by long-lived aggregates with Li + cations strongly bound to multiple TFSI − anions. Finally, we observe an inverse relationship between the apparent charge of the TFSI − anion in the neat IL, which is dictated by the IL cation, and Li + transport in the salt-doped systems. This highlights the opportunity to tune electrolyte performance by tailoring cation chemistry.

Li-ion batteries↗

NASA NTRS1990

Mobile Centers For Secondary Power Distribution

Concept for distribution of 60-Hz ac power in large building devoted to assembly and testing of equipment improves safety, reduces number of outlets and lengthy cables, and readily accommodates frequent changes in operations and configuration. Power from floor recess fed via unobtrusive cable to portable power management center. A cart containing variety of outlets and circuit breakers, wheeled to convenient location near equipment to be assembled or tested. Power distribution system presents larger range of operational configurations than fixed location. Meets tighter standards to feed computers and delicate instruments. Industrial-grade power suitable for power tools and other hardware. Three-phase and single-phase outlets available from each.

Mears, Robert L.↗

DOE OSTI2018

Extending Dynamic Range for Untargeted Ion Mobility-MS Workflows

Preprocessing and identification algorithms can boost the quality and reproducibility of results in untargeted ion mobility (IM)-MS workflows. For this CRADA we developed two methods for pre-processing to improve the quality of Agilent metabolomics data: i) a new saturation repair preprocessing method and ii) multi-dimensional smoothing.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

Classification of ion mobility spectra by functional groups using neural networks

Neural networks were trained using whole ion mobility spectra from a standardized database of 3137 spectra for 204 chemicals at various concentrations. Performance of the network was measured by the success of classification into ten chemical classes. Eleven stages for evaluation of spectra and of spectral pre-processing were employed and minimums established for response thresholds and spectral purity. After optimization of the database, network, and pre-processing routines, the fraction of successful classifications by functional group was 0.91 throughout a range of concentrations. Network classification relied on a combination of features, including drift times, number of peaks, relative intensities, and other factors apparently including peak shape. The network was opportunistic, exploiting different features within different chemical classes. Application of neural networks in a two-tier design where chemicals were first identified by class and then individually eliminated all but one false positive out of 161 test spectra. These findings establish that ion mobility spectra, even with low resolution instrumentation, contain sufficient detail to permit the development of automated identification systems.

Non-NASA Center↗

DOE OSTI2019

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling

Understanding and controlling the optoelectronic properties of organic semiconductors at the molecular level remains a challenge due to the complexity of chemical structures and intermolecular interactions. A common strategy to address this challenge is to utilize both experimental and computational approaches. In this contribution, we show that density functional theory (DFT) calculation is a useful tool to provide insights into the bonding, electron population distribution, and optical transitions of adducts between conjugated molecules and Lewis acids (CM-LA). Adduct formation leads to relevant modifications of key properties, including a red shift in optical transitions and an increase in charge carrier density and charge mobility, compared to the parent conjugated molecules. We show that electron density transfer from the CM to the LA, which was hypothesized to cause the experimental red shift in absorption spectra upon LA binding, can be quantified and interpreted by population analysis. Experimental red shifts in optical transitions for all molecular families can also be predicted by time dependent DFT calculations with different density functionals. Finally, these detailed insights help to optimize a priori design guidelines for future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Strongly correlated perovskite lithium ion shuttles

Solid-state ion shuttles are of broad interest in electrochemical devices, nonvolatile memory, neuromorphic computing, and biomimicry utilizing synthetic membranes. Traditional design approaches are primarily based on substitutional doping of dissimilar valent cations in a solid lattice, which has inherent limits on dopant concentration and thereby ionic conductivity. Here, we demonstrate perovskite nickelates as Li-ion shuttles with simultaneous suppression of electronic transport via Mott transition. Electrochemically lithiated SmNiO 3 (Li-SNO) contains a large amount of mobile Li + located in interstitial sites of the perovskite approaching one dopant ion per unit cell. A significant lattice expansion associated with interstitial doping allows for fast Li + conduction with reduced activation energy. We further present a generalization of this approach with results on other rare-earth perovskite nickelates as well as dopants such as Na + . The results highlight the potential of quantum materials and emergent physics in design of ion conductors.

36 MATERIALS SCIENCE↗