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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

XPS on Li-Battery-Related Compounds: Analysis of Inorganic SEI Phases and a Methodology for Charge Correction

Accurate identification of chemical phases associated with the electrode and solid-electrolyte interphase (SEI) is critical for understanding and controlling interfacial degradation mechanisms in lithium-containing battery systems. To study these critical battery materials and interfaces X-ray photoelectron spectroscopy (XPS) is a widely used technique that provides quantitative chemical insights. However, due to the fact that a majority of chemical phases relevant to battery interfaces are poor electronic conductors, phase identification that relies primarily on absolute XPS core-level binding-energies (BEs) can be problematic. Charging during XPS measurements leads to BE shifts that can be difficult to correct. These difficulties are often exacerbated by the coexistence of multiple Li-containing phases in the SEI with overlapping XPS core levels. To facilitate accurate phase identification of battery-relevant phases (and electronically insulating phases in general), we propose a straightforward approach for removing charging effects from XPS data sets. We apply this approach to XPS data sets acquired from six battery-relevant inorganic phases including lithium metal (Li0), lithium oxide (Li 2 O), lithium peroxide (Li 2 O 2 ), lithium hydroxide (LiOH), lithium carbonate (Li 2 CO 3 ), and lithium nitride (Li 3 N). Specifically, we demonstrate that BE separations between core levels present in a particular phase (e.g., BE separation between the O 1s and Li 1s core levels in Li 2 O) provide an additional constraint that can significantly improve reliability of phase identification. For phases like Li 2 O 2 and LiOH where the Li-to-O ratios and BE separations are nearly identical, X-ray excited valence-band spectra can provide additional clues that facilitate accurate phase identification. To accurately identity the phases in this study, we show that in situ growth of Li 2 O on Li 0 provides a means for determining absolute core-level positions, where all charging effects can be accurately removed. Finally, as an exemplary case we apply the charge-correction methodology to XPS data acquired from a symmetric cell based on a Li 2 S-P 2 S 5 solid electrolyte. This analysis demonstrates that accurately accounting for XPS BE shifts as a function of current-bias conditions can provide a direct probe of ionic conductivities associated with battery materials.

25 ENERGY STORAGE↗
DOE OSTI2025

EVI-EnSitePy (Electric Vehicle Infrastructure – Energy Estimation and Site Optimization Tool in Python) [EVI-X Modeling Suite] [SWR-25-07]

EVI-EnSitePy is a comprehensive agent-based tool designed for the analysis and design of high-power charging sites, encompassing a wide array of site agents including Electric Vehicles (EVs), chargers, energy storage units (ESS), renewable energy resources (DER), and loads. This versatile tool offers diverse functionalities and a modular modeling approach, allowing detailed configuration of agents based on power ratings, port numbers, energy capacities, demand requirements, charger interfaces, and flexibility to customize the tool for project specific goals. By simulating agent interactions and employing various metrics, EVI-EnSitePy enables the assessment of site performance, exploration of energy management systems (EMS), and implementation of innovative EV charging policies. Utilizing EV charge schedules and arrival states, the tool performs thorough charging site simulations, with outputs consisting of agent and site-level power profiles and statistical metrics. Employing a tree graph structure, EVI-EnSitePy supports nested site structures and power distribution modeling. The tool's ability to generate charging schedules deterministically or via stochastic analysis further enhances its versatility. Through its features and capabilities, EVI-EnSitePy offers a powerful platform for informed decision-making in the realm of high-power charging site design and operation.

Jackson, Derek [National Renewable Energy Laborato↗
DOE OSTI2022

Nonlinear spectral analysis of ion acoustic solitons arising from a streaming charged object using the numerical inverse scattering transform

Observations of nonlinear coherent plasma phenomena in spacecraft and terrestrial experiments often rely on visual identification of solitary modes because nonlinear coherent modes are broadband in a Fourier transform based analysis. We implement an alternative spectral decomposition known as the inverse scattering transform and demonstrate its ability to successfully isolate nonlinear modes on the homogeneous and forced Korteweg–De Vries equation which models these nonlinear modes. We also demonstrate for the first time that this decomposition is useful when forcing is applied. This is because the stable modes generated by localized forcing are similar to the homogeneous solutions where the inverse scattering transform is a rigorous decomposition. This spectral technique is then applied to simulations of ion acoustic waves generated by a 10 mm spherical debris object interacting with the ionospheric plasma orbiting at 2000 km altitude. The algorithm is found to successfully detect the resultant solitons. This demonstrates the feasibility of using this spectral technique as a real time analysis tool for screening spacecraft data for nonlinear solitary modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Theoretical prediction of the impact of Auger recombination on charge collection from an ion track

The theoretical analysis presented indicates that Auger recombination can reduce charge collection from very dense ion tracks in silicon devices. It is of marginal importance for tracks produced by 270-MeV krypton, and therefore it is of major importance for ions exhibiting a significantly larger loss. The analysis shows that recombination loss is profoundly affected by track diffusion. As the track diffuses, the density and recombination rate decrease so fast that the linear density (number of electron-hole pairs per unit length) approaches a nonzero limiting value as t approaches infinity. Furthermore, the linear density is very nearly equal to this limiting value in a few picoseconds or less. When Auger recombination accompanies charge transport processes that have much longer time scales, it can be simulated by assigning a reduced linear energy transfer to the ion.

Edmonds, Larry D.↗
DOE OSTI2025

Indications for Freeze-Out of Charge Fluctuations in the Quark-Gluon Plasma at the LHC

The D-measure of net-charge fluctuations quantifies the variance of net charge in strongly interacting matter. It was introduced over 20 years ago as a potential signal of quark-gluon plasma (QGP) in heavy-ion collisions, where it is expected to be suppressed due to the fractional electric charges of quarks. Measurements have been performed at RHIC and LHC, but the conclusion has been elusive in the absence of quantitative calculations for both scenarios. We address this issue by employing a recently developed formalism of density correlations and incorporate resonance decays, local charge conservation, and experimental kinematic cuts. We find that the hadron gas scenario is in fair agreement with the ALICE data for $\sqrt{{𝑠}_{\textrm{NN}}}$ = 2.76 TeV Pb–Pb collisions only when a very short rapidity range of local charge conservation is enforced, while the QGP scenario is in excellent agreement with experimental data and largely insensitive to the range of local charge conservation. A Bayesian analysis of the data utilizing different priors yields moderate evidence for the freeze-out of charge fluctuations in the QGP phase relative to hadron gas. The upcoming high-fidelity measurements from LHC Run 2 will serve as a precision test of the two scenarios.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Scalable Truck Charging Demand Simulation for Cost-Optimized Infrastructure Planning

This project developed a scalable, high-resolution model to simulate medium- and heavy-duty (MHD) electric truck charging demand and assess its impact on grid infrastructure. Using generative modeling, simulation, and cost optimization, the project delivered an end-to-end software pipeline and a library of 96 real-world scenarios for the Dallas–Houston megaregion. We demonstrated a modular architecture for transportation and grid modeling, implemented cost-optimized infrastructure planning methods, and quantified grid capital, operational, and environmental costs across a wide range of truck electrification scenarios. The results have been adopted by major utility stakeholders and contributed to regional planning efforts.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1973

Calculation of transient photocurrents in insulators with trapped space charge.

The transit times and pulse shapes of photoinjected carriers moving in the presence of trapped space charge are derived. Two distributions are considered: uniformly trapped space charge, and trapped space charge decreasing exponentially in position from the injecting electrode. The pulse shapes are in some cases similar to those arising from transient space-charge-limited currents. The results in the case of the exponentially trapped space charge may have application in analysis of pulses taken in the presence of space charge trapped in the excitation layer or on the surface of insulators.

Hermann, A. M.↗
NASA NTRS1985

Cosmic ray charge and energy spectrum measurements using a new large area Cerenkov x dE/dx telescope

In September, 1981, a new 0.5 square meter ster cosmic ray telescope was flown to study the charge composition and energy spectrum of cosmic ray nuclei between 0.3 and 4 GeV/nuc. A high resolution Cerenkov counter, and three dE/dx measuring scintillation counters, including two position scintillators were contained in the telescope used for the charge and energy spectrum measurements. The analysis procedures did not require any large charge or energy dependent corrections, and absolute fluxes could be obtained to an accuracy approximately 5%. The spectral measurements made in 1981, at a time of extreme solar modulation, could be compared with measurements with a similar telescope made by our group in 1977, at a time of minimum modulation and can be used to derive absolute intensity values for the HEAO measurements made in 1979 to 80. Using both data sets precise energy spectra and abundance ratios can be derived over the entire energy range from 0.3 to greater than 15 GeV/nuc.

Webber, W. R.↗
DOE OSTI2014

Noise and spurious pulses for Cherenkov light detection with 10-inch and 3-inch photomultipliers

A large number of large photocathode area photomultipliers are widely used in astroparticle physics detectors to measure Cherenkov light in media like water or ice. In neutrino telescopes the key element of the detector is the optical module, which consists of one or more photodetectors inside a transparent pressure-resistant glass sphere. The glass sphere serves as mechanical protection while ensuring good light transmission. The performance of the telescope is largely dependent on the presence of noise pulses present on the anode of the photomultipliers. A study was conducted of noise pulses of Hamamatsu 10-inch and 3-inch diameter photomultipliers measuring time and charge distributions of dark pulses, pre-pulses, delayed pulses, and after-pulses. In particular, an analysis on multiple after-pulses was performed on both photomultiplier models. A digital oscilloscope was used to acquire all the pulses after the main pulse during a time window of 16μs for an off-line analysis to determine the charge and time spectra and a correlation between the arrival times and the charge of each after-pulse.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Depot-Based Vehicle Data for National Analysis of Medium- and Heavy-Duty Electric Vehicle Charging

Medium- and heavy-duty vehicles (MHDVs) are a major source of greenhouse gases and local criteria air pollutants. Electrifying MHDVs may reduce these harmful emissions, which disproportionately impact disadvantaged communities. Due to their relatively high per-vehicle energy needs, consistent fleet operations, and frequent colocation of multiple vehicles at depots, MHDVs may have more spatially and temporally concentrated charging demands than light-duty passenger electric vehicles. That charging concentration means their electrification may require careful advance planning and coordination to manage potential impacts to the electrical grid via charge management or infrastructure upgrades. However, MHDV duty cycles and parking schedules are highly variable across vocations of operation, and there is a shortage of nationally representative, vocationally diverse public data describing typical MHDV operations. This report summarizes the methodology - designed with national representativeness in mind - used to create a new set of data describing typical daily driving distances, dwell durations, and normalized electric vehicle depot charging load curves for MHDVs. The dataset reflects the subset of MHDV operating patterns that may originate from a consistent depot each day and rely on the same depot for charging. In addition to trucks with depot-centric vocational patterns, the data describes operations of transit buses and school buses, each with a depot-centric focus. The dataset is available to the public and suitable for national analysis. It can inform research, infrastructure planning, and policymaking regarding the electrification of MHDVs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Composition-Dependent Functionality of Copper Vanadate Photoanodes

To understand functional roles of constituent elements in ternary metal oxide photoanodes, essential photoelectrochemical (PEC) properties are systematically analyzed on a series of copper vanadate compounds with different Cu:V elemental ratios. Here, homogeneous and highly continuous thin films of β-Cu 2 V 2 O 7 , γ-Cu 3 V 2 O 8 , Cu 11 V 6 O 26 , and Cu 5 V 2 O 10 are grown via reactive co-sputtering and their performance characteristics for the light-driven oxygen evolution reaction are evaluated. All four compounds have similar bandgaps in the range of 1.83-2.03 eV, though Cu-rich phases exhibit stronger optical absorption and higher charge separation efficiencies. Transient photocurrent analysis reveals a reduction of surface catalytic activity with increasing Cu:V elemental ratio due to competitive charge recombination at Cu-related surface states. This comprehensive analysis of PEC functionalities - including photon absorption, carrier separation, and heterogeneous charge transfer - informs strategies for improving PEC activity in the copper vanadate materials system and reveals insights that may aid discovery, design, and engineering of new photoelectrode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Theoretical Investigation of Charge Transfer in Metal Organic Frameworks for Electrochemical Device Applications

For electrochemical device applications metal organic frameworks (MOFs) must exhibit suitable conduction properties. To this end, we have performed computational studies of intermolecular charge transfer in MOFs consisting of hexa-Zr IV nodes and tetratopic carboxylate linkers. This includes an examination of the electronic structure of linkers that are derived from tetraphenyl benzene $1$, tetraphenyl pyrene $2$, and tetraphenyl porphyrin $3$ molecules. These results are used to determine charge transfer propensities in MOFs, within the framework of Marcus theory, including an analysis of the key parameters (charge transfer integral $t$, reorganization energy $λ$, and free energy change $ΔG^o$) and evaluation of figures of merit for charge transfer based on the chemical structures of the linkers. This qualitative analysis indicates that delocalization of the HOMO/LUMO on terminal substituents increases $t$ and decreases $λ$, while weaker binding to counterions decreases $ΔG^o$, leading to better charge transfer propensity. Subsequently, we study hole transfer in the linker $2$ containing MOFs, NU-901 and NU-1000, in detail and describe mechanisms (hopping and superexchange) that may be operative under different electrochemical conditions. Comparisons with experiment are provided where available. On the basis of the redox and catalytic activity of nodes and linkers, we propose three possible schemes for constructing electrochemical devices for catalysis. We believe that the results of this study will lay the foundation for future experimental work on this topic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanistic Analysis of Microstructural Attributes to Lithium Plating in Fast Charging

Metallic lithium deposition on graphite anodes is a critical degradation mode in lithium-ion batteries, which limits safety and fast charge capability. A conclusive strategy to mitigate lithium deposition under fast charging yet remains elusive. Herein, we examine the role of electrode microstructure in mitigating lithium plating behavior under various operating conditions, including fast charging. The multilength scale characteristics of the electrode microstructure lead to a complex interaction of transport and kinetic limitations that significantly governs the cell performance and the occurrence of Li plating. We demonstrate, based on a comprehensive mesoscale analysis, that the performance and degradation can be significantly modulated via systematic design improvements at the hierarchy of length scales. It is found that the improvement in kinetic and transport characteristics achievable at disparate scales can dramatically affect Li plating propensity.

25 ENERGY STORAGE↗
DOE OSTI2023

Quantitative Analysis of Origin of Lithium Inventory Loss and Interface Evolution over Extended Fast Charge Aging in Li Ion Batteries

During the extreme fast charging (XFC) of lithium-ion batteries, lithium inventory loss (LLI) and reaction mechanisms at the anode/electrolyte interface are crucial factors in performance and safety. Determining the causes of LLI and quantifying them remain an essential challenge. We present mechanistic research on the evolution and interactions of aging mechanisms at the anode/electrolyte interface. We used NMC 532 /graphite pouch cells charged at rates of 1, 6, and 9 C up to 1000 cycles for our investigation. The cell components were characterized after cycling using electrochemical measurements, inductively coupled plasma optical emission spectroscopy, 7 Li solid-state nuclear magnetic resonance spectroscopy, and high-performance liquid chromatography/mass spectrometry. The results indicate that cells charged at 1 C exhibit no Li plating, and the increase of SEI thickness is the dominant source of the Li loss. In contrast, Li loss in cells charged at 9 C is related to the formation of the metallic plating layers (42%) the SEI layer (38.1%) and irreversible intercalation into the bulk graphite (19%). XPS analysis suggests that the charging rate has little influence on the evolution of SEI composition. The interactions between competing aging mechanisms were evaluated by a correlation analysis. In conclusion, the quantitative method established in this work provides a comprehensive analytical framework for understanding the synergistic coupling of anodic degradation mechanisms, forecasting SEI failure scenarios, and assessing the XFC lithium-ion battery capacity fade.

25 ENERGY STORAGE↗
DOE OSTI2014

Colossal thermoelectric power in charge ordered lanthanum calcium manganites (La{sub 0.5}Ca{sub 0.5}MnO{sub 3})

Lanthanum calcium manganites (La{sub 0.5}Ca{sub 0.5}MnO{sub 3}) with a composition close to charge ordering, synthesized by high energy ball milling, was found to exhibit colossal thermoelectric power. Thermoelectric power (TEP) data was systematically analyzed by dividing the entire temperature range (5 K–300 K) into three different regimes to explore different scattering mechanisms involved. Mandal's model has been applied to explain TEP data in the region below the Curie temperature (T{sub C}). It has been found that the variation of thermoelectric power with temperature is pronounced when the system enters the charge ordered region at T < 200 K. For temperatures lower than 120 K, due to the co-existence of charge ordered state with a spin-glass state, the variation of thermoelectric power is maximum and exhibited a peak value of −80 mV/K at 58 K. This has been explained by incorporating Kondo properties of the spin-glass along with magnon scattering. FC-ZFC magnetization measurements indicate the existence of a glassy state in the region corresponding to a maximum value of thermoelectric power. Phonon drag contribution instead of spin-glass contribution is taken into account to explain TEP in the region 120 K < T < T{sub C}. Mott's polaronic contribution of charge carriers are considered to interpret TEP in the high temperature region (T > T{sub C}). The optimal Mn{sup 4+}-Mn{sup 3+} concentration in charge ordered La{sub 0.5}Ca{sub 0.5}MnO{sub 3} was examined by X-ray Photoelectron Spectroscopy analysis which confirms the charge ordered nature of this compound.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗