Search NASA⌕ Search

SEARCH · Search NASA

Results for “Closed form solution”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mn(Pt 1–x Pd x ) 5 P: Isovalent tuning of Mn-sublattice magnetic order

Here, e report the growth and characterization of MnPd 5 P, a rare-earth-free ferromagnet, with T C ≈ 295 K and planar anisotropy, and conduct a substitutional study with its antiferromagnetic analogue MnPt 5 P. We provide a solution route to grow large single crystals of MnPd 5 P and the series Mn(Pt 1–x Pd x ) 5 P by adding Mn into Pd-P and (Pt 1–x Pd x )-P based melts. All compounds in the family adopt the layered anti-CeCoIn5 type structure with the space group P4/mmm, and EDS and X-ray diffraction results indicate that MnPt 5 P and MnPd 5 P form a complete solid solution. Based on measurements of the temperature- and field-dependent magnetization and resistance, we construct a temperature-composition (T-x) phase diagram for Mn(Pt 1–x Pd x ) 5 P and demonstrate that the initial antiferromagnetic order found in MnPt 5 P is extraordinarily sensitive to Pd substitution. At low Pd fractions (x < 0.010), the single antiferromagnetic transition in pure MnPt 5 P splits into a higher temperature ferromagnetic transition followed first, upon cooling, by a lower temperature ferromagnetic to antiferromagnetic transition and then by a re-entrant antiferromagnetic to ferromagnetic transition at even lower temperatures. The antiferromagnetic region makes up a bubble phase that persists up to x ≈ 0.008-0.009 for T ≈ 150 K, with all samples x < 0.008 recovering their initial ferromagnetic state upon further cooling to base temperature. Over the same low substitution range we find a non-monotonic change in the room temperature value of the unit cell volume, further suggesting that pure MnPt 5 P is very close to an instability. Once x > 0.010, Mn(Pt 1–x Pd x ) 5 P undergoes a only single transition into the ferromagnetic phase. The Curie temperature initially increases rapidly with x, rising from T C ≈ 197 K at x = 0.013 to a maximum of T C ≈ 312 K for x ≈ 0.62, and then falling back to T C ≈ 295 K for pure MnPd 5 P (x = 1.00). Given that Pt and Pd are isoelectronic, this work raises questions as to the origin of the extreme sensitivity of the magnetic ground state in MnPt 5 P upon introducing Pd.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Long-Range Allosteric Communication Modulated by Active Site Mn(II) Coordination Drives Catalysis in Xanthobacter autotrophicus Acetone Carboxylase

Acetone carboxylase (AC) from Xanthobacter autotrophicus is a 360 KDa α2β2γ2 heterohexamer that catalyzes the ATP-dependent formation of phosphorylated acetone and bicarbonate intermediates that react at Mn(II) metal active sites to form acetoacetate. Structural models of X. autotrophicus AC (XaAC) with and without nucleotides reveal that the binding and phosphorylation of the two substrates occurs ~40 Å from the Mn(II) active sites where acetoacetate is formed. Based on the crystal structures, a significant conformational change was proposed to open and close a tunnel that facilitates the passage of reaction intermediates between the sites for nucleotide binding and phosphorylation of substrates and Mn(II) sites of acetoacetate formation. We have employed electron paramagnetic resonance (EPR), kinetic assays, and hydrogen/deuterium exchange mass spectrometry (HDX-MS) of poised ligand-bound states and site-specific amino acid variants to complete an in-depth analysis of Mn(II) coordination and allosteric communication throughout the catalytic cycle. In contrast with the established paradigms for carboxylation, our analyses of XaAC suggested a carboxylate shift that couples both local and long-range structural transitions. Shifts in the coordination mode of a single carboxylic acid residue (αE89) mediate both catalysis proximal to a Mn(II) center and communication with an ATP active site in a separate subunit of a 180 kDa α2β2γ2 complex at a distance of 40 Å. This work demonstrates the power of combining structural models from X-ray crystallography with solution-phase spectroscopy and biophysical techniques to elucidate functional aspects of a multi-subunit enzyme.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Striking stability of a mixed-valence thallium(III)-thallium(I) complex in some solvents

At the dissolution of solid anhydrous thallium(III) trifluoromethanesulfonate, Tl(CF 3 SO 3 ) 3 , or thallium(III) trifluoroacetate, Tl(CF 3 COO) 3 , in dimethylsulfoxide (dmso) or N,N,N’,N’-tetramethylurea (tmu), intensely red-colored complexes are formed. This red thallium complex is stable for years in dmso, while it is reduced fairly rapidly to thallium(I) in tmu with a half-life time of an hour. At the dissolution of Tl(CF 3 SO 3 ) 3 in N,N-dimethylpropyleneurea (dmpu) an immediate reduction to thallium(I) takes place. A stable colorless aqueous thallium(III) solution is obtained at the dissolution in acidic water. Stable dmso solutions and solid dmso solvates of thallium(III) perchlorate, nitrate and trifluormethanesulfonate can be prepared by adding dmso to concentrated acidic aqueous thallium(III) solutions. These experimental observations conclude that the pure solids Tl(CF 3 SO 3 ) 3 and Tl(CF 3 COO) 3 play an essential role in the formation of the red-colored thallium complexes. 205 Tl NMR data show that the red thallium complex contains equal amounts of thallium(III) and thallium(I). The structure of the red thallium complex in dmso, as determined by EXAFS, has Tl–O bond distances of 2.216(3) and 2.80(2) Å, which are in very close agreement with the bond distances obtained in the pure dmso solvates of the thallium(III) and thallium(I) ions, respectively, and a Tl···Tl distance of 3.49(1) Å bridged by oxygen atoms. From the EXAFS data it is impossible to distinguish if dmso molecules and/or trifluoromethanesulfonate ions act as bridges. DFT calculations could eliminate some structures due to the irrelevant structural parameters or the energetics of the proposed reactions.

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

Manufacturing porous U-10Zr metallic fuels with controllable microstructure by volume control spark plasma sintering

In this paper, the volume control spark plasma sintering tool has been designed and applied to sinter porous U-10Zr metallic fuels, by which the sintered sample volume can be precisely controlled. Ethanol and NH 4 HCO 3 are used to control the powder compact or as pore formers to control the pore size and pore structure. Without pore formers, the fuel pellet displays an inhomogeneous microstructure consisting of highly porous and highly densified areas. Uneven powder stacking in the green body results in a non-uniform microstructure, and in the closed-packed area, Joule heating accelerates the neck formation and densification. The addition of ethanol reduces the friction between the powders, resulting in isolated pores formed by the stacking of powders during the sintering. By adding NH 4 HCO 3 , the pore size, and structure can be well controlled, and an interconnected pore structure can be obtained upon the decomposition of the NH 4 HCO 3 . Further, a uniform microstructure and pore distributions can be achieved through the U-10Zr fuel pellets by controlling current flow during the volume control SPS sintering. The microstructure and phase characterization of the sintered porous U-10Zr pellets show major phases of α-U and α-Zr for the sample with short dwelling. For the sample with long dwelling (30 min), the ω UZr 2 in the Zr-enriched area has been observed. The strategy of volume control SPS sintering with the assistance of pore formers could be used to fabricate porous U-10Zr metallic fuels to mimic the microstructure evolution of irradiated metallic fuels (including porosity) and could enable a possible solution for the design of new sodium-free metallic fuels for high burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Asymptotic vacuum solution at tokamak X-point tip

In the H-mode regime of diverted tokamaks, the presence of strong pressure gradients in the pedestal gives rise to a sizable bootstrap current, together with the Ohmic and Pfirsch–Schlueter currents, close to the separatrix. For such equilibria, the presence of finite current density close to the separatrix requires the reexamination of equilibrium properties. It is almost universally assumed that the two branches of the separatrix (the stable and unstable manifolds) are straight as they cross at the X-point. However, the opposite angles of the plasma-filled segment and vacuum one cannot be equal if the current density does not vanish at the separatrix on the plasma side. We solve this difficulty by chipping off a thin layer of plasma edge so that the sharp corner of the plasma-filled segment becomes a hyperbola. Using the conformal transformation, we found that in the assumption of a hyperbolic boundary, the X point moves beyond the plasma boundary to fall in the vacuum region. An acute angle of the plasma-filled segment leads to an obtuse opposite angle of vacuum segment and vice versa. In the case of an acute angle of the plasma-filled segment, the new X point shifts inside the X point formed by the asymptotes of a hyperbolic boundary; in the case of an obtuse angle of the plasma-filled segment, the new X point shifts outside the X point formed by the asymptotes of a hyperbolic plasma boundary. Furthermore, the results are important for understanding the X point features, which affect the tokamak edge stability and transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Wide Bandgap Generation (WBGen): Developing the Future Wide Bandgap Power Electronics Engineering Workforce

This Final Technical Report (FTR) summarizes the work conducted at the Center for Power Electronics Systems (CPES) under the Wide-Bandgap Generation (WBGen) fellowship and traineeship program established by the Advanced Manufacturing and Technologies Office (AMMTO) of the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) at Virginia Tech, which had as main objective to train the next generation of U.S. citizen power engineers with wide-bandgap (WBG) power semiconductor expertise, with the intent to aid in fulfilling the future workforce needs in this field. The latter was deemed of strategic importance given the fast-paced growth observed—and predicted—in the demand of this technical expertise, whose practitioners have become the enablers and executioners of the electrification transformation process that not just the U.S., but the whole world, is currently undergoing as it seeks for more effective and efficient ways to use energy. As such, the WBGen program set forth to achieve its educational goals, which in addition sought to broaden the range of WBG-based power electronics by conducting research and development on high-efficiency grid apparatus and high-efficiency electrical power systems, and to also enhance the power engineering curriculum by formalizing WBG-oriented design procedures replacing existent yet now obsolete design procedures developed for Silicon (Si) based power electronics. This effort led CPES to spearhead the development of a new major within The Bradley Electrical and Computer Engineering (ECE) Department at Virginia Tech, namely Electronic Power and Energy Systems (EPES), which coalesced power electronics and power systems courses to provide undergraduate students with a strong formation in the power engineering field, while creating a pipeline of graduate students that could pursue the WBG-based curriculum and conduct research at CPES. In all, in what is considered a true success, eight of the twenty WBGen fellows that graduated program were recruited from the ECE department undergraduate cohort. The traineeship emphasized as well, from its beginning, the partnership with industry and national laboratories, which took advantage of the successful industry consortium at CPES that has historically been formed by 80–90 power and energy companies working in close collaboration with the center. This gave WBGen fellows the accessibility and possibility to conduct internships at partner facilities during the summer months, focused solely on the evaluation, testing, and adoption of WBG devices, which were many times tightly related to their respective research work and plans. In addition, WBGen fellows conducted their main research work within the confines of research programs at CPES conducted with these industry partners, providing them with a unique opportunity to develop not just their technical expertise—while advancing their knowledge, but to also learn and practice a slew of skills needed for their professional growth. As such, the fellows tackled a variety of WBG-related research topics, from device reliability and capability aspects as well as packaging and integration, encompassing the use of advanced materials and new structures, current sharing challenges, and insulation systems, to advanced gate-drivers with integrated sensors and protection mechanisms and active current- and voltage-based control, to optimized layouts seeking to maximize the switching and power processing performance of these devices, to power processing solutions adopting Gallium-Nitride (GaN) and Silicon-Carbide (SiC) power semiconductors for a variety of applications; including radiation-hardened converters for space dc distribution systems, direct three-phase ac-to-ac power converters for aerospace systems, dc-ac inverters for automotive traction drives, high-frequency isolated dc-dc battery chargers also for heavy transportation systems, and medium-voltage dc-dc and dc-ac converters for distribution systems and future power grids. The WBGen program ultimately graduated a total of 20 power engineers, all experts on WBG-based power electronics, awarding 18 M.S. and 2 PhD degrees in the process. These fellows, all U.S. citizens, allowed CPES to increase the number of citizens students to 33 % at the peak of the program, as the traineeship made possible the recruitment of talent with more attractive graduate research assistantship (GRA) contracts. Unfortunately, the present U.S. citizen enrollment at CPES has declined back to historic levels—approximately 10 %, as the regular GRA rates are not competitive enough when compared with entry-level industry jobs. In all, WBGen fellows published a total of 7 peer-reviewed journal articles, 44 papers at international technical conferences, made 42 presentations at international technical conferences, and filed 4 invention disclosures and patent applications, which have since then been granted by the U.S. Patent and Trademark Office (USPTO). Their contribution to CPES, Virginia Tech, the United States, and the world, has been significant, and continues to yield results thanks to the exemplary career that the fellows have initiated at many of the partners of the program, which include Wolfspeed, Raytheon Technologies, Infineon, Lockheed Martin, Dominion Energy, Northrop Grumman, Rivian, Aerospace Corporation, Sandia National Laboratory, National Renewable Energy Laboratory, John Hopkins University, and Virginia Tech.

14 SOLAR ENERGY↗
DOE OSTI2020

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Recent development of reactive force fields have enabled molecular dynamics simulations of interactions between silicate glasses and water at the atomistic scale. While multicomponent silicate glasses encompass a wide variety of compositions and properties, one common structural feature in these glasses is the combination of the network structure that is made up of silica tetrahedra linked through corner sharing interspersed with network modifiers like alkali and alkaline-earth ions that break up the Si–O–Si linkages by forming nonbridging oxygen. In reactions with water, ion exchange between alkali ions in the glass and proton or hydronium in the solution, as well as hydrolysis reaction of the Si–O–Si linkages and subsequent silanol formation, is observed and well documented. Furthermore, we have used a set of recently developed reactive force field to investigate the reactions between water and the surfaces of silica and sodium silicate glasses of different compositions for reactions up to 8 nanoseconds. Our results indicate sodium leaching into water and diffusion of water molecules up to 25 Å into the glass surface. We examined the structural and compositional changes inside the glass and around the diffused ions and use these to explain the rates of silanol formation at the surface. We also observed proton transport in the glass which has an indirect influence on the silanol formation rates. While the surface of the glass was rough to start with, it undergoes further modification into a hydrated gel-like structure in the glass for up to 5 Å in the higher alkali containing glasses. It was found that the leached sodium ions remain close to the interface and that fragments of silicate network from the surface is capable of dislodging from the bulk glass and enter the aqueous solution. These simulations thus provide insights into the formation and structure of an alteration layers commonly observed in multicomponent silicate glasses corroded in aqueous solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A novel approach to mitigating the potential release of radioisotopes under fire conditions - enhancing fire resiliency of radiological contamination fixatives during deactivation & decommissioning activities

Savannah River National Laboratory (SRNL), in close collaboration with the Florida International University Applied Research Center (FIU ARC), successfully executed a technology development activity on behalf of the Department of Energy, Office of Environmental Management (DOE EM). The purpose of the activity was to improve the capability of fixative technologies in immobilizing residual contamination when exposed to thermal stressors as postulated in accident scenarios in Basis for Interim Operations (BIO) documents across the DOE EM complex. The effort resulted in the test and evaluation of a down-selected, commercial-off-the-shelf (COTS) intumescent technology in a radioactive environment at the Savannah River Site (SRS) Building 235-F Plutonium Fuel Form (PuFF) Facility and highlighted the potential use of this technology as a stand-alone, fire retardant fixative. Furthermore, this activity highlighted significant shortfalls in common fixatives currently used to support decommissioning activities and brought to the forefront the need for a methodical, uniformed approach to certifying fixative technologies for operational use in Deactivation and Decommissioning (D&D) activities. An essential component of this research was to evaluate the state of industry fixatives currently in use and set the foundation for comparison to alternative technological solutions. A baseline of five (5) commonly used fixatives and decontamination gels (hereafter collectively referred to as fixatives) was conducted, and notable shortfalls and deficiencies were revealed, particularly when exposed to thermal, water, and other environmental stressors. At temperatures as low as 300 °F - 400 °F (148.89 °C – 204.44 °C), all commonly used fixatives melted from the substrates within 3-5 minutes of exposure, resulting in contaminant transport. Significant degradation in terms of mass loss, desiccation, and off-gassing occurred, and the chemical breakdown of the polymer was so complete researchers assessed there would likely have been a release of residual contamination. Additional vulnerabilities became evident when exposed to water immersion and high humidity; existing fixatives took up water, swelling and frequently delaminating from the substrate, once again increasing the likelihood of a contaminant release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Mechanical Properties of Permanent Foaming Fixatives for Deactivation and Decommissioning Activities

DOE-EM have identified an operational requirement for a fixative that can immobilize and/or encapsulate residual contamination in 3D void volumes (pipes, gloveboxes, waste containers, etc.) during D and D activities. Failure to safely and effectively immobilize residual contamination can: Put workers at risk, Contaminate the public and environment, Drive up operational costs. Commercial-off-the-shelf (COTS) polyurethane (PU) foams is one possible solution and is currently being investigated in collaboration with Savannah River National Lab (SRNL). Mechanical property testing will dictate how well PU foams can withstand physical stressors outlined in safety documents while immobilizing residual contamination. Results can provide a performance criteria for Section 5 of ASTM E3191: Standard Specification for Permanent Foaming Fixatives Used to Mitigate Spread of Radioactive Contamination. Polyurethanes consists of repeating units of urethanes which are produced from an exothermic reaction between a polyol (an alcohol with two or more hydroxyl groups in a molecule) and an isocyanate [2]. PUs consists of 3D cells that are formed by a blowing agent which is normally water. Water interacting with the isocyanate creates carbon dioxide and urea which contributes to cells' growth and expansion. The cross-linking between the polyol and isocyanate solidify the cell faces and walls. Micro scale properties that can influence mechanical properties include: Relative density (ratio between density of cellular material and density of the solid of which the cell walls are made of). Cells connectivity between edges and faces, and number of cells contact neighbors [3]. Whether a foam is open-celled or closed-celled. Closed-celled foams have a thin membrane that encloses each cell which can contribute to the stiffness of the foam. Incorporating fillers in the PU matrix like carbon-based nanoparticles in the form of expandable graphite (EG) can increase the thermal and mechanical performance [4]. When exposed to heat, EG produces a char layer that prevents heat and oxygen transfer which is known as intumescing. Mechanical performance is dependent on amount of EG loading since the cell sizes are linearly dependent on it. Overall, the rigid foams (I-R2) proved superior. SEM Analysis: I-R2 had the most consistent spherical sizes (average cell diameter: 489 μm), which enhance the relative density the most [5]. Tensile Testing Results: I-R2 experienced the largest breaking load (103.65 lbf) and stress (289.42 psi). I-R2 also had a higher Young's Modulus compared to R1 (2.99 ksi to 2.09 ksi). Compression Testing Results: I-R2 had the highest stress at 80% deflection (360.67 psi), load (1387.48 lbf) and modulus (3.92 ksi)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗
DOE OSTI2024

Mechanisms and site requirements for NO and NH 3 oxidation on Cu/SSZ-13

Two series of Cu/SSZ-13 catalysts were synthesized via aqueous solution and solid-state ion exchange using SSZ-13 supports of varying Si/Al ratios. The isolated and multinuclear Cu content of these catalysts were determined by H 2 temperature programmed reduction (H 2 -TPR). Multinuclear Cu in these catalysts, including in situ Cu- dimers formed from ZCu II OH coupling and permanent CuO clusters, are active species for dry NO oxidation. NH 3 oxidation on these catalysts follows an internal SCR (i-SCR) mechanism, i.e., a portion of NH 3 is first oxidized to NO, then NO is selectively reduced by the remaining NH 3 to N 2 . NH 3 oxidation displays distinct kinetic behavior below ~300 °C and above ~400 °C. At low temperature the results indicate that NH 3 -solvated mobile Cu-ions are the active centers. CuO clusters, when present, also contribute to the low temperature activity by catalyzing NH 3 oxidation to NO. At high temperature, in situ Cu-dimers and CuO clusters catalyze NH 3 oxidation to NO, and isolated Cu-ions catalyze SCR to realize the cascade turnovers. For both NO and NH 3 oxidation, Cu-dimers balanced by framework charges of close proximity appear to be more active than Cu-dimers balanced by distant framework charges. However, the former Cu-dimers are less stable than the latter and tend to split into monomers in the presence of vicinal Brønsted acid sites. Via density functional theory (DFT) calculations, the i-SCR mechanism for low temperature NH 3 oxidation, i.e., the energetic favorability for the involvement of the NO intermediate, is justified. Furthermore, the DFT results also agree with experimental data that the formation of Cu-dimers from ZCu II OH dimerization is essential for NH 3 oxidation at high temperature.

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

Explicit physics-informed neural networks for nonlinear closure: The case of transport in tissues

In upscaling methods, closures for nonlinear problems present a well-known challenge. While a number of theoretical methods have been proposed for handling such closures, nonlinearities still remain a significant obstacle for many problems. In this work, we use a combination of formal upscaling and data-driven machine learning for explicitly closing a nonlinear transport and reaction process in multiscale tissues. The classical effectiveness factor model is used to formulate the macroscale reaction kinetics. We train a multilayer perceptron network using training data generated by direct numerical simulations over microscale examples. Once trained, the network is used in an algorithm for numerically solving the upscaled (coarse-grained) differential equation describing mass transport and reaction in two example tissues. The network is described as being explicit in the sense that the network is trained using macroscale concentrations and gradients of concentration as components of the feature space rather than incorporating them as part of a constraint in the optimization process. Network training and solutions to the macroscale transport equations were computed for two different tissues. The two tissue types (brain and liver) exhibit markedly different geometrical complexity and spatial scale (cell size and sample size). The upscaled solutions for the average concentration are compared with numerical solutions derived from the microscale concentration fields by a posteriori averaging. There are three outcomes of this work of particular note. 1) Our overall approach results in an upscaled nonlinear PDE. The PDE is closed using a neural network, and our approach results in the definition of the classical effectiveness factor for effecting closure. 2) We identify particular source terms for the closure problem that are important for representing the structure of the closure. These source terms involve macroscale concentrations and their gradients. We adopt these source terms to use as explicit features in the learning algorithm. We find the trained networks that include the macroscale source terms generate models that are able to predict the correction factor with increased fidelity over those that do not. 3) We find that the trained network exhibits good generalizability, and it is able to predict the effectiveness factor with high fidelity for realistically-structured tissues despite the significantly different scale and geometrical complexity of the two example tissue types. This latter result emphasizes our purposeful connection between conventional averaging methods with the use of machine learning for closure; this contrasts with some machine learning methods for upscaling where the exact form of the macroscale equation remains unknown.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Are enzymes transported in soils by water fluxes?

Transport of extracellular hydrolytic enzymes in soils has always been a subject of doubt. The considerations against its importance are that (i) enzymes benefit their producers the most when they remain in close proximity; and (ii) enzymes are large molecules with low mobility due to high affinity to fine soil particles and organic matter. However, soil mineral colloids (SMC), to which extracellular enzymes also have an affinity and which are known to facilitate transport of a broad variety of chemicals and microorganisms in soils, can serve as vehicles for enzyme transport as well. Since current literature lacks information on enzyme transport in soils, our goal was to determine whether enzymes are transported and, if so, whether they are transported in a free- or in a colloid-associated form. We conducted column transport experiments with four hydrolytic enzymes, namely, β-glucosidase, acid-phosphatase, cellobiohydrolase, and xylosidase, in soils with contrasting textures. The eluents containing enzymes were applied on top of soil columns, while enzyme activities, SMC, and electrical conductivity were measured in the effluents from the columns. Our results provided evidence of joint enzyme transport with soil colloids. The enzymes associated with the coarse SMC (1 μm < Ø) contributed 52–88% of the total enzyme activity in the effluents. The remaining enzyme activity was attributed to the enzymes associated with organic colloids, fine SMC (Ø < 1 μm) and free enzymes in solution. Furthermore, this study suggested a dual effect of ionic strength in the soil suspension on enzyme activity and their release from soils with soil colloids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Closing the Gap between FAIR Data Repositories and Hierarchical Data Formats

Many in the scientific community, particularly in publicly funded research, are pushing to adhere to more accessible data standards to maximize the findability, accessibility, interoperability, and reusability (FAIR) of scientific data, especially with the growing prevalence of machine learning augmented research. Online FAIR data repositories, such as the Open Science Framework (OSF), help facilitate the adoption of these standards by providing frameworks for storage, access, search, APIs, and other features that create organized hubs of scientific data. However, the wider acceptance of such repositories is hindered by the lack of support of hierarchical data formats, such as Technical Data Management Streaming (TDMS) and Hierarchical Data Format 5 (HDF5), that many researchers rely on to organize their datasets. Various tools and strategies should be used to allow hierarchical data formats, FAIR data repositories, and scientific organizations to work more seamlessly together. A pilot project at Los Alamos National Laboratory (LANL) addresses the disconnect between them by integrating the OSF FAIR data repository with hierarchical data renderers, extending support for additional file types in their framework. The multifaceted interactive renderer displays a tree of metadata alongside a table and plot of the data channels in the file. This allows users to quickly and efficiently load large and complex data files directly in the OSF webapp. Users who are browsing files can quickly and intuitively see the files in the way they or their colleagues structured the hierarchical form and immediately grasp their contents. This solution helps bridge the gap between hierarchical data storage techniques and FAIR data repositories, making both of them more viable options for scientific institutions like LANL which have been put off by the lack of integration between them.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Nano-enhanced solid-state hydrogen storage: Balancing discovery and pragmatism for future energy solutions

Nanomaterials have revolutionized the battery industry by enhancing energy storage capacities and charging speeds, and their application in hydrogen (H 2 ) storage likewise holds strong potential, though with distinct challenges and mechanisms. H 2 is a crucial future zero-carbon energy vector given its high gravimetric energy density, which far exceeds that of liquid hydrocarbons. However, its low volumetric energy density in gaseous form currently requires storage under high pressure or at low temperature. This review critically examines the current and prospective landscapes of solid-state H 2 storage technologies, with a focus on pragmatic integration of advanced materials such as metal-organic frameworks (MOFs), magnesium-based hybrids, and novel sorbents into future energy networks. These materials, enhanced by nanotechnology, could significantly improve the efficiency and capacity of H 2 storage systems by optimizing H 2 adsorption at the nanoscale and improving the kinetics of H 2 uptake and release. We discuss various H 2 storage mechanisms—physisorption, chemisorption, and the Kubas interaction—analyzing their impact on the energy efficiency and scalability of storage solutions. The review also addresses the potential of “smart MOFs”, single-atom catalyst-doped metal hydrides, MXenes and entropy-driven alloys to enhance the performance and broaden the application range of H 2 storage systems, stressing the need for innovative materials and system integration to satisfy future energy demands. High-throughput screening, combined with machine learning algorithms, is noted as a promising approach to identify patterns and predict the behavior of novel materials under various conditions, significantly reducing the time and cost associated with experimental trials. In closing, we discuss the increasing involvement of various companies in solid-state H 2 storage, particularly in prototype vehicles, from a techno-economic perspective. In conclusion, this forward-looking perspective underscores the necessity for ongoing material innovation and system optimization to meet the stringent energy demands and ambitious sustainability targets increasingly in demand.

25 ENERGY STORAGE↗
DOE OSTI2024

Heliostats with Adjustable Shape for High Concentration throughout the Day

Our motivation is to develop more efficient heliostats that can provide commercially viable solar thermal power at temperatures > 800°C. Such high temperatures will enable high-temperature industrial processes, as well as electrical generation after sunset with high efficiency. The importance of this research is that such heliostats have the potential to substantially expand the global use of solar energy, by adding solar thermal power as a major component. Thermal solar currently accounts for only 1% of all solar power (with PV being the rest), with heliostat fields providing just 0.25%. Our goals have been 1) to demonstrate a technical improvement for heliostats that can enable fields of them to more efficiently power receivers and reactors, and 2) to show a path to low-cost mass production. Our solution uses new opto-mechanical technology to correct a fundamental deficiency of present heliostats that limits their concentration, namely that they have fixed shape. Most of today’s heliostat research does not address this, but is directed simply toward cost reduction in an effort to make heliostats commercially viable. We are motivated to explore also improving heliostat efficiency, which can be done by continually changing their shape to maximize the concentration of sunlight throughout the day. This is not a new concept, but it has never been implemented in a practical, cost-effective way that approaches the theoretical limit to concentration while also improving mechanical performance; this is our goal. Our major accomplishments have been: 1) We have realized the planned design, construction, and test of a prototype heliostat that achieves the required shape changes in an 8 m2 single-piece glass mirror. The mirror is attached to a steel support frame that is automatically mechanically twisted by the heliostat drives that orient the mirror to direct sunlight to the tower-mounted receiver. Closed-loop tracking is done using a new beamsplitter camera that exploits the target-oriented mount configuration. Field tests of the heliostat show that the light is reflected through the day to always form a disc image of the sun, as needed to obtain the highest concentration. 2) We have developed the design for a field of 431 heliostats to deliver annual average of 1 MW of thermal power at 3,000 sun concentration, matched to a high-temperature ≥ 1000°C chemical reactor. 3) We have also developed, beyond the original stated goals of the project, a new concept for closed-loop tracking and shape-sensing for all the heliostats in the above field, using just 6 cameras around the concentrated reactor focus. Our research adds to the understanding of solar thermal energy by its demonstration of the technical effectiveness of a higher performing heliostat, and by its concept for a new powerful method for real-time tracking and shape sensing in the field, as described above. We have studied the economic feasibility of fields of our twisting heliostats to provide high- temperature heat at a price competitive with that of burning gas, to satisfy the DOE’s studied zero-emissions scenario, where the gas price has to include the cost of carbon capture. The project has the potential to greatly benefit the public if it helps limit global warming by 1) reducing carbon emission from industrial heating, which is currently a major contributor to the 40-billion-ton annual increase in atmospheric CO 2 . 2) Ultimately, the technology could prove to be the least expensive method to power direct air capture of CO 2 on the very large scale needed to remove the 1 trillion-ton excess of CO 2 already in the atmosphere.

14 SOLAR ENERGY↗
DOE OSTI2025

Detection of non‐native species formed during fibrillization of the myocilin olfactomedin domain

Abstract Glaucoma is a group of neurodegenerative diseases that together are the leading cause of irreversible blindness worldwide. Myocilin‐associated glaucoma is an inherited form of this disease, caused by intracellular aggregation of misfolded mutant myocilin. In vitro, the myocilin C‐terminal olfactomedin domain (OLF), the relevant domain for glaucoma pathogenesis, can be driven to form amyloid‐like fibrils under mild conditions. Here we characterize a species present during in vitro fibrillization. Purified OLF was subjected to fibrillization at concentrations required for downstream electron microscopy imaging and NMR spectroscopy. Additional biophysical techniques, including analytical ultracentrifugation and X‐ray crystallography, were employed to further characterize the multicomponent mixture. Negative stain transmission electron microscopy (TEM) shows a non‐native species reminiscent of known prefibrillar oligomers from other amyloid systems, NMR indicates a minor population of partially misfolded species is present in solution, and cryo‐EM imaging shows two‐dimensional protein arrays. The predominant soluble species remaining in solution after the fibril reaction is natively folded, as evidenced by X‐ray crystallography. In summary, after incubating OLF under fibrillization‐promoting conditions, there is a heterogeneous mixture consisting of soluble folded protein, mature amyloid‐like fibrils, and partially misfolded intermediate species that at present belie additional molecular detail. The characterization of OLF fibrillar species illustrates the challenges associated with developing a comprehensive understanding of the fibrillization process for large, non‐model amyloidogenic proteins.

Scelsi, Hailee F. [School of Chemistry and Biochem↗