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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Using Aggregation to Chaperone Nanoparticles Across Fluid Interfaces

Nanoparticles (NPs) transfer is usually induced by adding ligands to modify NP surfaces, but aggregation of NPs oftentimes hampers the transfer. Here, we show that aggregation during NP phase transfer does not necessarily result in transfer failure. Using a model system comprising gold NPs and amphiphilic polymers, we demonstrate an unusual mechanism by which NPs can undergo phase transfer from the aqueous phase to the organic phase via a single-aggregation-single pathway. Our discovery challenges the conventional idea that aggregation inhibits NP transfer and provides an unexpected pathway for transferring larger-sized NPs (>20 nm). The charged amphiphilic polymers effectively act as chaperons for the NP transfer and offer a unique way to manipulate the dispersion and distribution of NPs in two immiscible liquids. Moreover, by intentionally jamming the NP-polymer assembly at the liquid/liquid interface, the transfer process can be inhibited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Femtosecond Laser Desorption Postionization MS vs ToF-SIMS Imaging for Uncovering Biomarkers Buried in Geological Samples

The study of lipid molecular fossils by traditional biomarker analysis requires bulk sample crushing, followed by solvent extraction, and then the analysis of the extract by gas chromatography-mass spectrometry (GC–MS). This traditional analysis mixes all organic compounds in the sample regardless of their origins, with a loss of information on the spatial distribution of organic molecules within the sample. These shortcomings can be overcome using the chemical mapping of intact samples. Spectroscopic techniques such as UV fluorescence or Raman spectroscopy, laser ablation inductively coupled plasma mass spectrometry, and time-of-flight secondary ion mass spectrometry (ToF-SIMS) are among those elemental and molecular mapping techniques. This study employed femtosecond (fs) laser ablation combined with single-photon ionization, a method called fs-laser desorption postionization mass spectrometry (fs-LDPI-MS). In this work, a pulsed ~75 fs, 800 nm laser was used to ablate the geological sample, which was then photoionized after a few microseconds by a pulsed 7.9 eV vacuum ultraviolet laser. An organic carbon-rich geological sample was used for this study to map hydrocarbon biomarkers in sediments that were previously studied by GC–MS. The petrography of this sample was examined by optical and fluorescence microscopy. It is demonstrated here that fs-LDPI-MS combined with petrography for multimodal imaging can expose buried compounds within the sample via in situ layer removal. When used in conjunction with traditional organic geochemical analysis, this method has the potential to determine the spatial distribution of organic biomarkers in geological material. Finally, fs-LDPI-MS imaging data are compared with ToF-SIMS imaging that is commonly used for such studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and electronic gap of rutile titania nanoparticles with particle size. The surface energies and electronic gaps are calculated for cuboidal particles with minimum dimension ranging from 3.7 Angstrom (24 atoms) to 10.3 Angstrom (384 atoms) using a highly-parallel real-space DFT code to enable hybrid level DFT calculations of larger nanoparticles than are typically practical. We deconvolute the geometric and electronic finite size effects in surface energy, and evaluate the influence of defects on electronic gap and density of states (DOS). The electronic finite size effects in surface energy vanish when the minimum length scale of the nanoparticles becomes greater than 10 Angstrom. We show that this length scale is consistent with a computationally efficient numerical analysis of the characteristic length scale of electronic interactions. The surface energy of nanoparticles having minimum dimension beyond this characteristic length can be approximated using slab calculations that account for the geometric defects. In contrast, the finite size effects on the electronic gap and DOS is highly dependent on the shape and size of these particles. Furthermore, the DOS for cuboidal particles and more realistic particles constructed using the Wulff algorithm reveal that defect states within the electronic gap play a key role in determining the eigen value distribution of nanoparticles and the electronic gap does not converge to the bulk limit for the particle sizes investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Localization of Zn 2+ ions affects the structural folding and mechanics of Nereis virens Nvjp-1

Several biological organisms utilize metal-coordination bonds to produce remarkable materials, such as the jaw of the marine worm Nereis virens, where metal-coordination bonds yield remarkable hardness without mineralization. Though the structure of a major component of the jaw, the Nvjp-1 protein, has recently been resolved, a detailed nanostructural understanding of the role of metal ions on the structural and mechanical properties of the protein is missing, especially with respect to the localization of metal ions. In this work, atomistic replica exchange molecular dynamics with explicit water and Zn 2+ ions and steered molecular dynamics simulations were used to explore how the initial localization of the Zn 2+ ions impacts the structural folding and mechanical properties of Nvjp-1. We found that the initial distribution of metal ions for Nvjp-1, and likely for other proteins with high amounts of metal-coordination, has important effects on the resulting structure, with larger metal ion quantity resulting in a more compact structure. These structural compactness trends, however, are independent from the mechanical tensile strength of the protein, which increases with greater hydrogen bond content and uniform distribution of metal ions. Our results indicate that different physical principles underlie the structure or mechanics of Nvjp-1, with broader implications in the development optimized hardened bioinspired materials and the modeling of proteins with significant metal ion content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deciphering the morphology of transition metal carbonate cathode precursors

The performance and life of Li-ion battery cathode materials are determined by both the composition (crystal structure and transition metal ratio) and the morphology (particle size, size distribution, and surface area). Careful control of these two aspects is the key to long lasting, high-energy batteries that can undergo fast charge. Developing such cathodes requires manipulation of the synthesis conditions, namely the coprecipitation process to develop the precursor and a calcination step to lithiate and convert it to a transition metal oxide. In this paper, we utilize a combination of controlled synthesis, microscopic and spectroscopic characterization, and multi-scale mathematical modeling to shed light on the synthesis of cathode precursors. The complex interplay between the various chemical reactions in the co-precipitation process is studied to provide experimentalists with guidance on achieving composition control during synthesis. Further, the formation of a variety of morphologies of the primary particles and the driving force for agglomeration is mathematically described, for the first time, based on an energy minimization approach. Results suggest that the presence of Ni and/or Co significantly lowers the reaction rate constant compared to Mn, resulting in agglomerated growth in the former and single crystal growth in the latter. Modeling studies are used to provide a phase map describing the synthesis conditions needed to control the secondary particle size and corresponding size distribution. Finally, this paper represents an important step in developing a computationally guided approach to the synthesis of battery cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Importance of nuclear quantum effects on the hydration of chloride ion

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and the solvation shell of water molecules. As a consequence, the disruptive effect of the anion on the solvent water structure is significantly reduced compared to what is found in the absence of NQEs. Additionally, the chloride hydration structure obtained from PI-AIMD agrees well with information extracted from neutron scattering data. In particular, the observed satellite peak in the hydrogen-chloride-hydrogen triple angular distribution serves as a clear signature of NQEs. The present results suggest that NQEs are likely to play a crucial role in determining the structure of saline solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cumulative χ 2 Metric for VALID for ENDF/B-VII.1 and ENDF/B-VIII.0 in SCALE 6.3b9 [Slides]

Quantifying the performance of a new evaluation is difficult and doing so for a new library is significantly more challenging. Cumulative χ 2 metric is an established approach to comparing distributions. In this case, C/E results from different libraries. Andrei Trkov and Roberto Capote have published cumulative χ 2 results for ENDF/B-VIII.0. Cumulative χ 2 metric was recently calculated for VALID library maintained at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Generator Interconnection Cost Analysis in the Southwest Power Pool (SPP) Territory

Electric transmission system operators (ISOs, RTOs, or utilities) require new large generators seeking to connect to the grid to undergo a series of impact studies before they can be built. This process establishes what new transmission equipment or upgrades may be needed before a project can connect to the system and assigns the costs of that equipment. Berkeley Lab has collected interconnection cost data for 845 projects from interconnection studies for the Southwest Power Pool (SPP) Territory. The studies were performed between 2002 and 2023 and include all of the most refined cost estimates available. Project-level cost summary data are available for download on this page. We find: -Project-specific interconnection costs can differ widely. -Average interconnection costs are stable for projects that complete all interconnection studies but have escalated for those that withdraw. -Broader network upgrade costs are the primary driver of recent cost increases, especially for withdrawn projects. -Potential interconnection costs of all solar and wind requests have been greater than those of storage and natural gas projects. -Economies of scale exist for completed wind and solar projects but not for other fuel types or withdrawn projects. -Interconnection costs vary by location. Berkeley Lab publishes a series of short analytical papers of generator interconnection costs to the transmission system for MISO, PJM, SPP, ISO-NE and NYISO, which you can find at https://emp.lbl.gov/interconnection_costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Development of coated heat flux gauges for fast responding measurements

Thermal systems often exhibit transient behaviors that have important implications for the operation of the system and can be difficult to predict. For these reasons, experimental testing is often required to ensure system durability requirements are achieved. One important parameter governing the survivability of components in hot, high-stress environments is the heat flux into the part that dictates the temperature distribution for the component. However, sensors required to experimentally characterize heat fluxes in extreme environments must also be resilient. Here, this study presents the development of coated heat transfer gauges capable of robust, high-frequency measurements in turbine research facilities. The addition of a protective coating increases the durability of the gauge, but inherent of that coating is the attenuation of high-frequency temperature penetrations. As a result, this study first outlines the use of analytical solutions to define a gauge design for a specific frequency range and heat transfer, ensuring that subsurface signals can be rectified to surface conditions through inverse methods. Then, the fabrication of polyimide substrate sensors with a parylene-F coating is described. Micro surface heaters added to the custom sensors were used to determine important geometric and thermal properties necessary to calculate accurate surface heat flux. Ultimately, this work shows increased sensor robustness in a turbine test bed and experimentally validates that the frequency response of the fabricated sensors meet the design intent.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Are Milky-Way-like galaxies like the Milky Way? A view from SDSS-IV/MaNGA

ABSTRACT In this paper, we place the Milky Way (MW) in the context of similar-looking galaxies in terms of their star-formation and chemical evolution histories. We select a sample of 138 Milky Way analogues (MWAs) from the SDSS-IV/MaNGA survey based on their masses, Hubble types, and bulge-to-total ratios. To compare their chemical properties to the detailed spatially-resolved information available for the MW, we use a semi-analytic spectral fitting approach, which fits a self-consistent chemical-evolution and star-formation model directly to the MaNGA spectra. We model the galaxies’ inner and outer regions assuming that some of the material lost in stellar winds falls inwards. We also incorporate chemical enrichment from type II and Ia supernovae to follow the alpha-element abundance at different metallicities and locations. We find some MWAs where the stellar properties closely reproduce the distribution of age, metallicity, and alpha enhancement at both small and large radii in the MW. In these systems, the match is driven by the longer time-scale for star formation in the outer parts, and the inflow of enriched material to the central parts. However, other MWAs have very different histories. These divide into two categories: self-similar galaxies where the inner and outer parts evolve identically; and centrally-quenched galaxies where there is very little evidence of late-time central star formation driven by material accreted from the outer regions. We find that, although selected to be comparable, there are subtle morphological differences between galaxies in these different classes, and that the centrally-quenched galaxies formed their stars systematically earlier.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Mitigation of Motor Stalling and FIDVR via Energy Storage Systems with Temporal Logic Specifications

The fault-induced delayed voltage recovery (FIDVR) phenomenon has been very common from the distribution system through the transmission system. It causes a delay on recovering significantly depressed local voltage after the fault is cleared, and it can also lead to more widespread cascading system failures. Mitigating this event with current control approaches is challenging and becoming a crucial issue. Here, a model predictive control-based strategy employing signal temporal logic specifications is proposed to help mitigate FIDVR. To this end, it investigates and extends a dynamic performance model allowing analytic insights into the system-wide impact of motor stalling and FIDVR. The proposed controller provides richer descriptions of voltage specifications addressing both magnitude and time simultaneously. We consider different control specifications with reactive power support from energy storage systems to prevent the voltage during/after the fault from dropping too low, and reduce the delay time of voltage recovery. The simulation results conducted with the IEEE 57 bus test network validate the proposed method and demonstrate the effectiveness of the mitigation strategy on FIDVR.

25 ENERGY STORAGE↗
DOE OSTI2023

Insights into palladium poisoning of Cu/SSZ-13 selective catalytic reduction catalysts

Here, the impacts of Pd poisoning to the activity, selectivity, and hydrothermal stability of Cu/SSZ-13 selective catalytic reduction (SCR) catalysts are reported. Pd lowers DeNOx efficiency of Cu/SSZ-13 via two mechanisms: (1) displacing SCR active sites in the form of isolated Pd-ions, and (2) catalyzing non-selective NH 3 oxidation in the form of PdO. The first mechanism works by the diffusion of isolated Pd-ions into chabazite cages to displace ZCu II OH SCR active species, and it occurs on Cu/SSZ-13 catalysts with and without external surface CuO clusters in similar fashion. In contrast, the second mechanism works differently with and without external surface CuO clusters. For Cu/SSZ-13 catalyst without external CuO clusters (i.e., primarily isolated Cu-ions), PdO leads to significant decrease of DeNOx efficiency at reaction temperatures above ~400°C due to its non-selective NH 3 oxidation activity at high temperatures. However, this poisoning effect becomes much less impactful on Cu/SSZ-13 catalyst containing CuO clusters. This is due to the formation of CuO-PdO solid solution via interactions between CuO and PdO, which reduces non-selective NH 3 oxidation potential. Furthermore, this solid solution formation even mitigates adverse effects caused by hydrothermal aging. Hence, the poisoning effects of Pd are closely related to Cu speciation and spatial distribution of a Cu/SSZ-13 catalyst. Finally, this study suggests a strategy in eliminating Pd poisoning, that is, the introduction of an oxide phase that effectively traps PdO but does not adversely influence SCR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Manufacturing porous U10Zr fuels with controlled porosities by SPS and thermal properties

To accommodate the swelling of metallic fuels induced by the fission gas release during burnup in sodium fast reactor for a sodium-free fuel option, advanced U-10Zr fuels with controlled porosity were designed and demonstrated by spark plasma sintering. U-10Zr fuel pellets with manufactured porosities varying from 35% up to fully dense fuel pellets have been fabricated by controlling ball milling times of the starting uranium powders, sintering temperature, pressure, and duration, and the correlation among the microstructure control – porosity – sintering conditions has been established. To further mimick the pore structure in irradiated fuels, different pore formers (NaCl and NH4HCO3) have been used to control the pore size and distribution. Microstructure characterization indicates a lamellar reaction zone of U and Zr, differing from the arc-melted U-10Zr as a result of rapid consolidation of SPS at lower temperature and short durations. The thermal conductivity of U10Zr with different porosities are also measured. Here this work demonstrates the success in manufacturing new metallic fuel forms with controlled porosities and pore distribution, which can be used as model systems to investigate the thermal transfer behavior of metallic fuels in the reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Probing the role of solids loading and mix procedure on the properties of acoustically mixed materials for additive manufacturing

We report resonant acoustic mixing has been of particular interest for use in additive manufacturing since viscous, solids-loaded materials can be difficult to mix and inhomogeneity has adverse effects on print quality. In this study, we detail a method to iterate through different formulations and mix procedures and assess mixture quality. The approach utilizes a constant pressure-driven flow test to collect statistics on flow rate through a standard geometry. This test is first applied to well mixed formulations containing particulate solids and find that the results are sensitive to viscosity produced by solids content. We then consider the formulations at various stages of mixing and find that the spread in the volume measurements is indicative of the mixing quality; poorly mixed material yields measurements with wide distributions. We believe this testing approach can be useful when screening new formulations, developing mixing processes, or for quality control.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiplicative Shot-Noise: A New Route to Stability of Plastic Networks

Fluctuations of synaptic weights, among many other physical, biological, and ecological quantities, are driven by coincident events of two “parent” processes. Here we propose a multiplicative shot-noise model that can capture the behaviors of a broad range of such natural phenomena, and analytically derive an approximation that accurately predicts its statistics. We apply our results to study the effects of a multiplicative synaptic plasticity rule that was recently extracted from measurements in physiological conditions. Using mean-field theory analysis and network simulations, we investigate how this rule shapes the connectivity and dynamics of recurrent spiking neural networks. The multiplicative plasticity rule is shown to support efficient learning of input stimuli, and it gives a stable, unimodal synaptic-weight distribution with a large fraction of strong synapses. The strong synapses remain stable over long times but do not “run away.” Our results suggest that the multiplicative shot-noise offers a new route to understand the tradeoff between flexibility and stability in neural circuits and other dynamic networks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Unified Model of Current-Limiting Grid-Forming Inverters for Large-Signal Analysis

Grid-forming (GFM) inverters can hardly withstand any overloading. As such, GFM inverters need a current limiter in their control system to avoid hardware damage during overloading or grid disturbances. When the current limiter is engaged for inverter protection, however, it dynamically changes the inverter output impedance, which can significantly affect the system behavior against large disturbances. For example, when the current limiter curtails the output power, the primary controller of the GFM inverter-which generates the voltage and angle reference-is prone to losing synchronization with the grid. This can cause large-signal instability in the network. This paper presents a unified GFM current-limiter model to gain a deeper understanding of the impact of the GFM inverter current limiting on large-signal instability and other system behaviors. The unified model captures several well-known current limiters for GFM inverters, and it reveals their large-signal equivalence characterized by the limiter angle. We use the unified model to present in-depth insights into the driving forces that cause large-signal instability in GFM inverter-driven grids. Further, this paper illustrates that the unified model can be used as a tool for assessing the system-level impacts of various GFM current-limiter designs during grid disturbances. Using numerical, analytical, electromagnetic transient models, and a hardware setup, the validity of the unified model is evaluated.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution and dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how to optimize the stack pressure is not clear. In this work, extremely lithiophilic Li/Li 2 O and lithiophobic Li/LiF interfaces were used to reveal the combining effect of interface interaction and stack pressure induced lithium creep on the stripping critical current density (CCD). A multiscale simulation scheme with Density Functional Theory (DFT), kinetic Monte Carlo (KMC) simulations, and an analytical model was developed. The analytical model predicted lithiophobic interfaces require a higher stack pressure than lithiophilic interfaces to reach the same CCD. The KMC simulations also showed higher stack pressure is needed at lithiophobic interfaces to accelerate Li vacancy diffusion into the bulk and maintain a flat surface. This stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. This multiscale simulation scheme illustrates the importance to include the chemical-mechanical effects during Li stripping morphology evolution. It can be used to design ideal interlayer coating materials to maintain a flat Li surface during cycling.

25 ENERGY STORAGE↗
DOE OSTI2021

Which Combinations of Environmental Conditions and Microphysical Parameter Values Produce a Given Orographic Precipitation Distribution?

This study applies an idealized modeling framework, alongside a Bayesian Markov chain Monte Carlo (MCMC) algorithm, to explore which combinations of upstream environmental conditions and cloud microphysical parameter values can produce a particular precipitation distribution over an idealized two-dimensional, bell-shaped mountain. Simulations focus on orographic precipitation produced when an atmospheric river interacts with topography. MCMC-based analysis reveals that different combinations of parameter values produce a similar precipitation distribution, with the most influential parameters being relative humidity (RH), horizontal wind speed (U), surface potential temperature (θ sfc ), and the snow fall speed coefficient (A s ). RH, U, and A s exhibit interdependence: changes in one or more of these factors can be mitigated by compensating changes in the other(s) to produce similar orographic precipitation rates. The results also indicate that the parameter sensitivities and relationships can vary for spatial subregions and given different environmental conditions. In particular, high θ sfc values are more likely to produce the target precipitation rate and spatial distribution, and thus the ensemble of simulations shows a preference for liquid precipitation at the surface. The results presented here highlight the complexity of orographic precipitation controls, and have implications for flood and water management, observational efforts, and climate change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗