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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Discussion on “Saving Storage in Climate Ensembles: A Model-Based Stochastic Approach”

Abstract We thank the authors for this interesting paper that highlights important ideas and concepts for the future of climate model ensembles and their storage, as well as future uses of stochastic emulators. Stochastic emulators are particularly relevant because of the statistical nature of climate model ensembles, as discussed in previous work of the authors (Castruccio et al. in J Clim 32:8511–8522, 2019; Hu and Castruccio in J Clim 34:8409–8418, 2021). We thank the authors for sharing of some of their data with us in order to illustrate this discussion. In the following, in Sect. 1 we discuss alternative techniques currently used and studied, namely lossy compression and ideas emerging from the climate modeling community, that could feed the discussion on ensemble and storage. In that section, we also present numerical results of compression performed on the data shared by the authors. In Sect. 2, we discuss the current statistical model proposed by the authors and its context. We discuss other potential uses of stochastic emulators in climate and Earth modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Performance of Julia for High Energy Physics Analyses

We argue that the Julia programming language is a compelling alternative to currently more common implementations in Python and C++ for common data analysis workflows in high energy physics. We compare the speed of implementations of different workflows in Julia with those in Python and C++. Furthermore, our studies show that the Julia implementations are competitive for tasks that are dominated by computational load rather than data access. For work that is dominated by data access, we demonstrate an application with concurrent file reading and parallel data processing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Janthinobacter additions reduce rotifer grazing of microalga Microchloropsis salina in biotically complex communities

Grazing and parasitism in algal production systems are significant causes of crop loss. Biological control of algal ponds, such as application of protective bacteria, represents a promising alternative to current mitigation strategies. The major barriers to probiotic methods are the lack of identified protective bacteria and uncertainty of scale-up effects, including potential negative interactions with the resident algal microbiome. Here, we report that application of Janthinobacter lividum affords robust protection against rotifer (Brachionus plicatilis) grazing on Microchloropsis salina. Protection was observed at laboratory scale from live bacteria and solvent extract additions as well as in biologically complex communities from bacterial additions to outdoor mesocosms. J. lividum persisted in outdoor communities for at least 3 days following addition, and did not lead to selective exclusion of specific taxa in the resident microbiome. These results demonstrate that J. lividum can provide protection against grazers in these diverse communities, without severe effects on the resident microbiome. Our results suggest that J. lividum is a promising treatment to mitigate algal crop losses due to pests. Additionally, the study highlights the importance of an ecologically-informed approach to algal crop management that will aid future applications in the biological control of algal ponds.

09 BIOMASS FUELS↗
DOE OSTI2025

Assessing the hygrothermal performance of bio-based materials in building wall systems

Building envelope systems are crucial in regulating thermal and moisture exchange between interior and exterior environments, accounting for approximately 28 % of building energy consumption in the United States with walls being the primary contributors. Improper selection of building envelope materials can lead to moisture-related issues, reduced resilience, and compromised durability. Hygrothermal performance assessment is a key factor in efficient building design. As such, improving the energy and hygrothermal performance of opaque wall materials, through careful assessment of material choices, is essential to enhancing building resilience, lowering energy costs, and improving occupant comfort. As the building industry seeks new strategies to reduce material energy intensity, bio-based materials emerge as a promising solution. However, their long-term hygrothermal performance in building envelope systems remains underexplored. To fill this gap, this study evaluates the hygrothermal behavior of 13 bio-based materials in residential wall systems across three U.S. climate zones. Laboratory experiments were performed to measure material properties such as density, thermal conductivity, moisture transmission, and sorption isotherms. These data were integrated into the WUFI® simulation tool to assess wall hygrothermal performance in Houston, Baltimore, and Chicago. A three-phase modeling approach was used: (1) baseline residential walls with oriented strand board (OSB) and gypsum board; (2) replacing OSB with bio-based materials; and (3) replacing drywall with bio-based materials. Results showed that the evaluated bio-based materials maintained acceptable moisture thresholds of ≤ 16 % across all climates, confirming their viability as an alternative for current sheathing materials. Furthermore, this study provides a foundation for future research and innovation in material science on the use of certain bio-based materials in high-performance, low energy use residential construction. Ultimately, providing critical data, offering a database of bio-based material properties, and supplying a simulation-based approach will help designers make informed decisions for future efficient building practices.

Bio-based materials↗
DOE OSTI2024

Overcoming barriers to medium-chain fatty alcohol production

Medium-chain fatty alcohols ( mc FaOHs) are aliphatic primary alcohols containing six to twelve carbons that are widely used in materials, pharmaceuticals, and cosmetics. Microbial biosynthesis has been touted as a route to less-abundant chain-length molecules and as a sustainable alternative to current petrochemical processes. Several metabolic engineering strategies for producing mc FaOHs have been demonstrated in the literature, yet processes continue to suffer from poor selectivity and mc FaOH toxicity, leading to reduced titers, rates, and yields of the desired compounds. Here, this opinion examines the current state of microbial mc FaOH biosynthesis, summarizing engineering efforts to tailor selectivity and improve product tolerance by implementing engineering strategies that circumvent or overcome mc FaOH toxicity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems

Here, we present the Alternating Anderson–Richardson (AAR) method: an efficient and scalable alternative to preconditioned Krylov solvers for the solution of large, sparse linear systems on high performance computing platforms. Specifically, we generalize the recently proposed Alternating Anderson–Jacobi (AAJ) method (Pratapa et al., 2016) to include preconditioning, discuss efficient parallel implementation, and provide serial MATLAB and parallel C/C++ implementations. In serial applications to nonsymmetric systems, we find that AAR is comparably robust to GMRES, using the same preconditioning, while often outperforming it in time to solution; and find AAR to be more robust than Bi-CGSTAB for the problems considered. In parallel applications to the Helmholtz and Poisson equations, we find that AAR shows superior strong and weak scaling to GMRES, Bi-CGSTAB, and Conjugate Gradient (CG) methods, using the same preconditioning, with consistently shorter times to solution at larger processor counts. Finally, in massively parallel applications to the Poisson equation, on up to 110,592 processors, we find that AAR shows superior strong and weak scaling to CG, with shorter minimum time to solution. We thus find that AAR offers a robust and efficient alternative to current state-of-the-art solvers, with increasing advantages as the number of processors grows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural networks for parameter estimation in intractable models

The goal is to use deep learning models to estimate parameters in statistical models when standard likelihood estimation methods are computationally infeasible. For instance, inference for max-stable processes is exceptionally challenging even with small datasets, but simulation is straightforward. Data from model simulations are used to train deep neural networks and learn statistical parameters from max-stable models. The proposed neural network-based method provides a competitive alternative to current approaches, as demonstrated by considerable accuracy and computational time improvements. Finally, it serves as a proof of concept for deep learning in statistical parameter estimation and can be extended to other estimation problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Numerical modeling of electromagnetic field spatiotemporal evolution to evaluate the effects on calcium carbonate crystallization

Calcium carbonate (CaCO 3 ) scaling is a significant impediment to water systems. Electromagnetic field (EMF) treatment is a promising approach to control scaling owing to its simplicity and low or no energy requirements. However, the underlying mechanisms by which EMF impacts CaCO 3 crystallization remain unclear due to the challenges in measuring the EMFs in feed solutions and the lack of a fundamental understanding of the applied EMFs and the observed physicochemical phenomena. To fill this knowledge gap, a high-fidelity COMSOL model was first developed to simulate EMFs in bulk solutions for three alternating current-induced EMF devices with different configurations and properties. These were then integrated with experimental data to unveil the underlying mechanism by which applied EMFs alter the physicochemical processes. The study revealed that even low-strength EMFs (e.g., electric fields <0.15 V/m and magnetic fields <0.03 mT) promoted CaCO 3 precipitation in bulk solutions. The electric fields created by these EMF devices resulted in higher Lorentz force compared to their induced magnetic fields. In conclusion, the methodology of this study offers the capability to predict the effectiveness of different EMF devices in facilitating crystallization processes, and these mechanistic insights lay the foundation for the smart design of EMF devices for diverse water treatment applications.

COMSOL simulation↗
DOE OSTI2019

Engineering uranyl-chelating peptides from NikR for electrochemical peptide-based sensing applications

We have, for the first time, designed three uranyl-chelating peptides by modeling after the uranyl binding pocket found in a mutated Ni(II)-dependent transcriptional repressor (NikR). All three thiolated and methylene blue (MB)-modified peptides, NikR-5, NikR-11, and NikR-15, contain the five core amino acids responsible for target recognition, but the two longer peptides have either one or two additional glycine residues in between the five amino acids. These three peptide probes were then used in the fabrication of electrochemical peptide-based (E-PB) uranyl ion (U(VI)) sensors, with the goal of elucidating the effects of the added glycine residues and probe flexibility on target recognition. The sensing mechanism is similar to other “signal-off” E-PB sensors, in which binding of the target rigidifies the probe, resulting in a decrease in the redox signal from the tethered MB label. Although all three sensors responded to U(VI), the NikR-15 sensor's behavior was irreproducible and thus precluded from the rest of the study. The NikR-11 sensor showed the largest response to U(VI), whereas the NikR-5 sensor showed higher specificity for U(VI). The limit of detection was 50 nM for both sensors, which is well below the U.S. Environmental Protection Agency maximum contaminant level for uranium. Both sensors were further tested and proven functional in a 50% synthetic aquifer sample. Overall, the NikR-11 sensor, fabricated with the 11-amino acid probe, is deemed the optimal design. Incorporating glycine residues is a strategic way to lengthen the peptide slightly to improve target binding. This simple yet versatile approach to recreating binding pockets on electrode surfaces can potentially be employed in the design of other E-PB and surface-based metal ion sensors.

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

Evaluation of external tubular configurations for a high-temperature chloride molten salt solar receiver operating above 700°C

Next-generation concentrating solar power (CSP) tower technologies target operating temperatures exceeding 700°C to increase the thermal-to-electric conversion efficiency. Molten chloride salts are one possible alternative to current commercial molten nitrate salts to enable the higher operating temperature. This paper analyzes the predicted optical, thermal-fluids, and structural performance of traditional external tubular solar receiver configurations applied with a chloride salt heat transfer fluid (HTF) and inlet/outlet temperatures of 500°C/735°C, and considers sensitivity analysis and optimization relative to receiver sizing, tube sizing, number of panels, flow circuit configurations, and solar flux concentration under constraints on internal velocity, pressure drop, wall thickness, and required creep-fatigue lifetime. The high temperature conditions increase the significance of inelastic deformation mechanisms such as creep relative to that expected in commercial 565°C nitrate salt designs. High-temperature creep and creep-fatigue damage in the metal alloy tubes are the key factors that limit allowable solar flux concentration and achievable receiver thermal efficiency at the near-800°C wall temperature conditions. For a traditional external cylindrical receiver configuration, the design parameters and conditions capable of satisfying all constraints produced, at best, a design point receiver efficiency of 78.2%, or 80.5% when excluding receiver intercept efficiency. Variation in the optimal receiver performance relative to uncertainty in the binding maximum velocity, minimum wall thickness, and minimum lifetime constraints is presented.

14 SOLAR ENERGY↗
DOE OSTI2022

Delineating the Roles of Mn, Al, and Co by Comparing Three Layered Oxide Cathodes with the Same Nickel Content of 70% for Lithium-Ion Batteries

High-nickel layered oxides continue to prevail in the energy storage market as the frontmost cathode candidates for next-generation lithium-ion batteries. Demand and development of LiNi 1–x–y Mn x Co y O 2 (NMC) and LiNi 1–x–y Co x Al y O 2 (NCA) cathodes are rampantly increasing, particularly for the electric vehicle (EV) industry. However, the continued presence of cobalt in NMC and NCA cathodes raises global concerns due to geopolitical and ethical issues attributed to Co sourcing. We herein introduce a novel cobalt-free, high-nickel cathode LiNi 0.7 Mn 0.25 Al 0.05 O 2 (NMA70) and benchmark it against Co-containing LiNi 0.7 Mn 0.15 Co 0.15 O 2 (NMC70) as well as Co- and Al-free LiNi 0.7 Mn 0.3 O 2 (NM70) cathodes with equivalent 70% Ni contents that are all synthesized in-house. NMA70 displays a high initial C/10 capacity of 210 mA h g –1 , matching that of NMC70 in half cells with a cutoff voltage of 4.5 V. NMA70 also exhibits an impressive high-voltage full cell cycling performance with a cutoff voltage of 4.4 V with a nearly identical capacity retention of 83% compared to that of 82% for NMC70 after 300 cycles. Postmortem X-ray photoelectron spectroscopy (XPS), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), and electron energy loss spectroscopy (EELS) analyses indicate a thinner cathode–electrolyte interface (CEI) developed in NMA70 compared to that in NM70 and unveil a more robust solid-electrolyte interface (SEI) passivation on the graphite anode among all samples. The benefits of Al doping are additionally highlighted with enhanced high-voltage CEI and thermal stabilities in NMA70. Furthermore, this work assesses the roles of Mn, Al, and Co to demonstrate both the practicality and feasibility of synthesizing cobalt-free, high-nickel cathodes that are promising alternatives to current NMC- and NCA-based cathodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Cation–Ligand Interactions Dictate Salt Partitioning and Diffusivity in Ligand-Functionalized Polymer Membranes

Membranes are an attractive alternative to current thermal separations due to their scalability and energy efficiency in desalinating water. Unfortunately, many of the conventional membrane materials available today are unable to differentiate between ionic solutes, especially alkali cations, compromising their use in ion–ion separations. Inspired by the ion-specific interactions exhibited by biological ion channels, recent research efforts have focused on synthesizing and characterizing new polymeric materials that incorporate ligands into polymer networks to bias solubility and/or diffusivity of one cationic species over another. Despite these efforts, little is known about the influence of incorporating ligands into polymer membranes on solubility and diffusivity of the complexing species. In this study, we first build a qualitative model of salt partitioning, diffusivity, and permeability in generic cation-complexing ligand-functionalized polymer membranes. Next, to validate our model and hypotheses, we perform atomistic molecular dynamics simulations of a 12-crown-4-functionalized membrane in the presence of alkali halide salts at low concentration. Generally, cation complexation enhances cation solubility but decreases diffusivity. Interestingly, the reduction in diffusivity is predicted to be larger than the enhancement in solubility for materials which operate by the mechanisms proposed in our physical picture, ultimately resulting in a reduction in the permeability of the selectively complexing ion.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploitation of Pore Structure for Increased CO 2 Selectivity in Type 3 Porous Liquids

CO 2 capture requires materials with high adsorption selectivity and an industrial ease of implementation. To address these needs, a new class of porous materials was recently developed that combines the fluidity of solvents with the porosity of solids. Type 3 porous liquids (PLs) composed of solvents and metal–organic frameworks (MOFs) offer a promising alternative to current liquid carbon capture methods due to the inherent tunability of the nanoporous MOFs. However, the effects of MOF structural features and solvent properties on CO 2 –MOF interactions within PLs are not well understood. Herein experimental and computational data of CO 2 gas adsorption isotherms were used to elucidate both solvent and pore structure influences on ZIF-based PLs. The roles of the pore structure including solvent size exclusion, structural environment, and MOF porosity on PL CO 2 uptake were examined. A comparison of the pore structure and pore aperture was performed using ZIF-8, ZIF-L, and amorphous-ZIF-8. Adsorption experiments here have verified our previously proposed solvent size design principle for ZIF-based PLs (1.8× ZIF pore aperture). Furthermore, the CO 2 adsorption isotherms of the ZIF-based PLs indicated that judicious selection of the pore environment allows for an increase in CO 2 selectivity greater than expected from the individual PL components or their combination. This nonlinear increase in the CO 2 selectivity is an emergent behavior resulting from the complex mixture of components specific to the ZIF-L + 2'-hydroxyacetophenone-based PL.

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

Photochemical and Photophysical Dynamics of the Aqueous Ferrate(VI) Ion

Ferrate(VI) has the potential to play a key role in future water supplies. Furthermore, its salts have been suggested as “green” alternatives to current advanced oxidation and disinfection methods in water treatment, especially when combined with ultraviolet light to stimulate generation of highly oxidizing Fe(V) and Fe(IV) species. However, the nature of these intermediates, the mechanisms by which they form, and their roles in downstream oxidation reactions remain unclear. Here, we use a combination of optical and X-ray transient absorption spectroscopies to study the formation, interconversion, and relaxation of several excited-state and metastable high-valent iron species following excitation of aqueous potassium ferrate(VI) by ultraviolet and visible light. Branching from the initially populated ligand-to-metal charge transfer state into independent photophysical and photochemical pathways occurs within tens of picoseconds, with the quantum yield for the generation of reactive Fe(V) species determined by relative rates of the competing intersystem crossing and reverse electron transfer processes. Relaxation of the metal-centered states then occurs within 4 ns, while the formation of metastable Fe(V) species occurs in several steps with time constants of 250 ps and 300 ns. Results here improve the mechanistic understanding of the formation and fate of Fe(V) and Fe(IV), which will accelerate the development of novel advanced oxidation processes for water treatment applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Magnetization-polarization cross-control near room temperature in hexaferrite single crystals

Mutual control of the electricity and magnetism in terms of magnetic (H) and electric (E) fields, the magnetoelectric (ME) effect, offers versatile low power consumption alternatives to current data storage, logic gate, and spintronic devices. Despite its importance, E-field control over magnetization (M) with significant magnitude was observed only at low temperatures. Here we have successfully stabilized a simultaneously ferrimagnetic and ferroelectric phase in a Y-type hexaferrite single crystal up to 450 K, and demonstrated the reversal of large non-volatile M by E field close to room temperature. Manipulation of the magnetic domains by E field is directly visualized at room temperature by using magnetic force microscopy. The present achievement provides an important step towards the application of ME multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ferromagnetic resonances in single-crystal yttrium iron garnet nanofilms fabricated by metal-organic decomposition

Tunable microwave and millimeter wave oscillators and bandpass filters with ultra-low phase noise play a critical role in electronic devices, including wireless communication, microelectronics, and quantum computing. Magnetic materials, such as yttrium iron garnet (YIG), possess ultra-low phase noise and a ferromagnetic resonance tunable up to tens of gigahertz. Here, we report structural and magnetic properties of single-crystal 60 and 130 nm-thick YIG films prepared by metal-organic decomposition epitaxy. These films, consisting of multiple homoepitaxially grown monolayers, are atomically flat and possess magnetic properties similar to those grown with liquid-phase epitaxy, pulsed laser deposition, and sputtering. Our approach does not involve expensive high-vacuum deposition systems and is a true low-cost alternative to current commercial techniques that have the potential to transform the industry.

Wang, Szu-Fan (Paul)↗
DOE OSTI2025

Irradiation-induced gas production in REBCO-based magnet materials used for future compact fusion reactors

Nuclear fusion is an enticing alternative to current sources of energy, with multilayered Rare-Earth Barium Copper Oxide (REBCO) coated conductors deemed pivotal in the race toward fully realized, commercially viable, and magnetic confinement fusion reactors. In this study, we simulated the ion spectrum expected to evolve from REBCO's nickel-based Hastelloy C-276 substrate and copper stabilizer in an affordable robust compact-like reactor. We then emulated this gas production through helium implantation to investigate changes in materials and superconducting properties. Our results revealed that the substrate and stabilizer are capable of producing protons energetic enough to recoil throughout the tape thickness in appreciable doses, and alphas energetic enough to deposit 7.54 × 1014 ions/cm2 or 50.1 helium appm in the superconducting layer over a 30-year reactor lifetime. The superconducting layer of SuperPower® tapes exhibited at least double the swelling rate of the other major layers, and both SuperPower and Fujikura Ltd. tapes displayed microstructural changes in the REBCO layer not observed in isotropic metals. For the estimated lifetime fluence, the Fujikura tapes showed a ∼1 K reduction in critical temperature and a 32% degradation in critical current for compact reactor-relevant conditions (16 T, 20 K). Nuclear transmutation, low-temperature solder implantations, gas-ion evolution, the influence of gas production on vortex dynamics, and other related considerations are also discussed.

Reis, Chris↗
DOE OSTI2021

Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site

The production of ammonia through the Haber–Bosch process is regarded as one of the most important inventions of the 20th century. Despite significant efforts in optimizing the process, it still consumes 1 to 2% of the worldwide annual energy for the high working temperatures and pressures. The design of a catalyst with a high activity at milder conditions represents another challenge for this reaction. Herein, we combine density functional theory and microkinetic modeling to illustrate a strategy to facilitate low-temperature and -pressure ammonia synthesis through modified energy-scaling relationships using a confined dual site. Our results suggest that an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst can be achieved under the same reaction conditions with the introduction of confinement. Such strategies will open pathways for the development of catalysts for the Haber–Bosch process that can operate at milder conditions and present more economically viable alternatives to current industrial solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗