Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “three phase modeling”

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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

VTO FY20Q4 quarterly report

Project Objective.This project has three objectives: (1) tuning microstructures of 3D-printed SSE separators,(2) determining material and processing compatibilities with cathode printing,and (3)3D printing of sintering-free SSE separators.Project Impact.All-solid-state lithium batteries are difficult to process due to the brittleness of ceramic materials, poor solid-solid contact, and electrolyte-electrode stability issues. As a result, the energy and power density and also cycling stability are far from satisfying. This project will address fabrication difficulties by using state-of-the-art 3D-printing techniques that can introduce 3D interfaces and architectures to enhance solid-solid contact and reduce charge transfer resistance. Success will benefit the DOE by establishing the best manufacturing methods for ASSBsto achieve VTO goals on the performance of beyond Li-ion batteries. Approach.The project employs 3D-printing techniques to manufacture SSEs and related components for ASSBs. The team starts with direct ink writing (DIW) to develop ink recipes with desired rheological properties and explore post-sintering approaches to achieve high densification. In parallel with DIW3D printing, the team also explores other 3D printing options, such as projection microstereolithography (PuSL). Both sintering and sintering-free approaches can gain benefit from 3D printing and therefore will be investigated.Out-Year Goals.The team will determine particle sizes and morphologies as well as post-processing conditions that deliver good ionic conductivity and charge transfer properties of LLZTO separators. They will examine co-sintering of LLZTO/cathode and determine the effects of material, particle size, surface coating, and sintering conditions.Collaborations.Microstructures, ionic conductivities, and mechanical properties will be provided to the LLNL simulation team, led by PI B. Wood, for establishing and validating phase-field modeling methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stress Relaxation Cracking in 347H Stainless Steel Arc Welds: Susceptibility Evaluation of Heat-Affected Zone

Stress relaxation cracking (SRC) is considered one of the major failure mechanisms for 347H stainless steel welds at elevated service temperatures or during post weld heat treatment (PWHT), especially within the heat-affected zone (HAZ). This work focuses on the characterization of SRC susceptibility within 347H physically simulated arc welded HAZ at elevated temperatures. A four-step SRC thermomechanical test in combination with finite element modeling (FEM) of the welding and testing processes is developed to establish a susceptibility map for HAZ. The test first runs a thermal cycle with three different peak temperatures (1335, 1275, and 1150 °C) to duplicate representative HAZ subzone microstructures, followed by time-to-failure examination under a variety of pre-stress (260–600 MPa) and pre-strain conditions (0.03–0.19) as a function of reheat temperatures between 750 and 1050 °C. With the aid of FEM, SRC susceptibility maps are generated to identify the threshold stress, plastic strain, and creep strain as a function of test temperature. It was found out that HAZ subzone with a lower peak temperature (1150 °C) appears to be slightly less susceptible to SRC than the other two subzones that experienced higher peak temperatures. Generally, time-to-fracture reduces with increasing initially applied stress and strain for all test temperatures. The pre-stress thresholds decrease from about 500 to 330 MPa as the testing temperature increases from 800 to 1050 °C, while the corresponding initial plastic strain thresholds reduces from 0.15 to 0.06. The SRC susceptibility was also evaluated through the Larson–Miller Parameter (LMP) analysis as a function of plastic strain, initial stress and starting stress upon reaching the testing temperature, respectively. The 1050 °C test with a high pre-applied strain (0.1) exhibits an extremely short time to failure (t = 3 s) that lies outside the general trend in LMP analysis. Additionally, it was identified that a plastic strain above 0.07 is identified to significantly reduce the bulk creep strain tolerance to fracture and therefore increases SRC susceptibility. Hardness measurement and fractography analysis indicated that the strain aging of niobium carbonitrides and other potential phases in conjunction with intergranular precipitates contributes to an increase in microhardness and increased intergranular cracking susceptibility.

14 SOLAR ENERGY↗
DOE OSTI2022

Effect of repulsion on superconductivity at low density

Here we examine the effect of repulsion on superconductivity in a three-dimensional system with a Bardeen-Pines-like interaction in the low-density limit, where the chemical potential μ is much smaller than the phonon frequency ω L . We parametrize the strength of the repulsion by a dimensionless parameter f, and find that the superconducting transition temperature T c approaches a nonzero value in the μ = 0 limit as long as f is below a certain threshold f * . In this limit, we find that T c goes to zero as a power of f * - f, in contrast to the high density limit, where T c goes to zero exponentially quickly as f approaches f * . For all nonzero f, the gap function Δ(ω m ) changes sign along the Matsubara axis, which allows the system to partially overcome the repulsion at high frequencies. We trace the position of the gap node with f and show that it approaches zero frequency as f approaches f * . To investigate the robustness of our conclusions, we then go beyond the Bardeen-Pines model and include full dynamical screening of the interaction, finding that T c still saturates to a nonzero value at μ = 0 when f < f * .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Volatility Basis Set Distributions and Viscosity of Organic Aerosol Mixtures: Insights from Chemical Characterization Using Temperature-Programmed Desorption–Direct Analysis in Real-Time High-Resolution Mass Spectrometry

Quantitative assessment of gas-particle partitioning of individual components within complex atmospheric organic aerosols (OA) mixtures is critical for predicting and comprehending the formation and evolution of OA particles in the atmosphere. This investigation leverages previously documented data obtained through a temperature programmed desorption - direct analysis in real time – high resolution mass spectrometry (TPD-DART-HRMS) platform. This methodology facilitates the bottom-up construction of volatility basis set (VBS) distributions for constituents found in three biogenic secondary organic aerosol (SOA) mixtures produced through the ozonolysis of a-pinene, limonene, and ocimene. The apparent enthalpies (ΔH*, kJ mol -1 ) and saturated vapor mass concentrations (C T *, µg∙m -3 ) of individual SOA components, determined as a function of temperature (T, K), facilitated an assessment of changes in VBS distributions and gas-particle partitioning with respect to T and atmospheric total organic mass loadings (tOM, µg∙m -3 ). Further, the VBS distributions reveal distinct differences in volatilities among monomers, dimers, and trimers, enabling their categorization into separate volatility bins. At the ambient temperature of T = 298 K, only monomers efficiently partition between gas and particle phases across a broad range of atmospherically relevant total organic mass loadings (tOM) values of 1–100 µg∙m -3 . Partitioning of dimers and trimers becomes notable only at T > 360 K and T > 420 K, respectively. The viscosity of SOA mixtures is assessed using a bottom-up calculation approach, incorporating the input of elemental formulas, ΔH*, C T *, and particle-phase mass fractions of the SOA components. Through this approach, we are able to accurately estimate the variations in SOA viscosity that result from the evaporation of its components. These variations are, in turn, influenced by atmospherically relevant changes in tOM and T. Comparison of the calculated SOA viscosity and diffusivity values with literature reported experimental results shows close agreement, thereby validating the employed calculation approach. These findings underscore the significant potential for TPD-DART-HRMS measurements in enabling the untargeted analysis of organic molecules within OA mixtures. This approach facilitates quantitative assessment of their gas-particle partitioning and allows for the estimation of their viscosity and condensed-phase diffusion, thereby contributing valuable insights to atmospheric models.

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

Photoproduction of K0K0-bar with the GlueX Experiment

In this dissertation, we study photoproduction of K0 ?K 0 through the KSKLp and KSKSp ?nal states with the GlueX Phase-I (GlueX-I) data set. We measure the spin-density matrix elements (SDMEs) and di?erential cross section of ?(1020) ! KSKL to better understand photoproduction of light vector mesons. A mass independent Partial Wave Analysis (PWA) of the KSKL and KSKS meson spectrum below 2 GeV is also undertaken to study the meson spectrum with JPC = even++ and odd??. The ?(1020) di?erential cross section is measured at E = 8:2 ? 8:8 GeV and ?t = 0:15 ? 1:00 GeV2. The di?erential cross section is well described by an exponential decay with slope 4:44?0:01 GeV?2 and the integrated cross section is determined to be 295:7?0:4 nb, only statistical uncertainties are quoted. Both measurements are consistent and far more precise than the previous measurement by Ballam et al. [1]. The ?(1020) SDMEs were measured in nine bins of ?t in the same range. At low ?t, we ?nd the data were consistent with s-channel helicity conservation, SCHC, i. e. the only non-zero SDMEs were ?1 1?1 = ?Im(?2 1?1) = 1=2. At higher ?t, the SDMEs deviate from SCHC and the measurements indicate this is due to natural parity exchange since we observe that the SDMEs are consistent with zero unnatural exchange. We also ?find that the contribution from helicity double-flip amplitudes is consistent with zero. The measured SDMEs are in poor agreement with theoretical predictions put forward by JPAC [35]. These measurements will serve as input to re?ne models of production processes, which will be essential for the interpretation of possible signals of exotic mesons in GlueX. Analysis of the spectrum above the ?(1020) indicates the presence of at least three particles at ? 1:50, ? 1:75, and 2:20 GeV. We employ simple parametrizations of the resonance line shape based on relativistic Breit-Wigner functions considering cases with and without interference. The resonance at ? 1:50 GeV is not identifi?ed as any specifi?c resonance, but could be due to interference between the ?(1450) and !(1420). Our models favor the resonance at ~1:75 GeV as the X(1750) rather than the ?(1680). We ?find that introducing a third Breit-Winger into the models improves the ?t quality with the ?2/ndf going from 1.75 to 1.59 and 1.41 to 1.18 for models without and with interference respectively. A PWA of the KSKL spectrum indicates that the spectrum is consistent with exclusively spin-1 contribution up to ? 1:6 GeV. Above ? 1:6 GeV we ?find evidence for a small spin-3 contribution. We also ?nd that the spectrum predominantly positive reflectivity up to ? 1:6 GeV, after which the spectrum becomes a nearly equal mix of both. The KSKS system shows a rich spectrum with multiple resonance structures but is more statistically limited than the KSKL system. Modelling the line shape we ?find evidence at greater than 10? level in favor of a resonance at ? 1:75 GeV. The model parameters suggest this resonance is the f0(1710). The PWA of the KSKS system was inconclusive. However, using a small set of amplitudes suggests that the spin-2 contribution to the spectrum is primarily in the range 1:2?1:6 GeV, where f2(1270), a2(1320) and f02 (1525) are expected.

Linera, Gabriel Rodriguez↗
DOE OSTI2022

Electrochemically induced amorphous-to-rock-salt phase transformation in niobium oxide electrode for Li-ion batteries

Intercalation-type metal oxides are promising negative electrode materials for safe rechargeable lithium-ion batteries due to the reduced risk of Li plating at low voltages. Nevertheless, their lower energy and power density along with cycling instability remain bottlenecks for their implementation, especially for fast-charging applications. Here, we report a nanostructured rock-salt Nb 2 O 5 electrode formed through an amorphous-to-crystalline transformation during repeated electrochemical cycling with Li + . This electrode can reversibly cycle three lithiums per Nb 2 O 5 , corresponding to a capacity of 269 mAh g –1 at 20 mA g –1 , and retains a capacity of 191 mAh g –1 at a high rate of 1 A g –1 . Further, it exhibits superb cycling stability with a capacity of 225 mAh g –1 at 200 mA g –1 for 400 cycles, and a Coulombic efficiency of 99.93%. We attribute the enhanced performance to the cubic rock-salt framework, which promotes low-energy migration paths. Our work suggests that inducing crystallization of amorphous nanomaterials through electrochemical cycling is a promising avenue for creating unconventional high-performance metal oxide electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Extended Modeling of DOE Sealed Canisters with Updated Chemistry Models

Road-ready and final disposition packaging configurations for the advanced test reactor (ATR) fuel currently specifies storage within helium backfilled DOE sealed standard canisters. The aluminum cladding of the ATR fuel contains an oxyhydroxide layer of boehmite/bayerite that generates hydrogen when subjected to irradiation. Understanding the effect of this hydrogen buildup over time to important for long term storage considerations. Previous modeling efforts have built a coupled CFD-chemical model to simulate the temperature gas phase concentrations within the DOE sealed standard canisters. These models have coupled the temperature conditions to both the gas phase radiolysis chemistry and the surface chemistry associated with the oxyhydroxide layer. The previous iteration of the model utilized constant G-values for the hydrogen generation a 50-year period. This new iteration of the model utilizes new experimental data to update the hydrogen generation rate, as well as increase the simulated time to a 200-year period. Given the half-life assumed for the primary Cs-137 isotope responsible for gamma radiation in the ATR spent fuel, the 200-year period decreases the decay heat and dose rate of the spent fuel by a factor of 100, which combined with the updated chemistry substantially decreases new hydrogen generation. Continued experimental work has identified trends for aluminum surrogate samples with oxyhydroxide layers for tests done at higher dose rates. At low initial doses a fast generation rate of hydrogen occurs which starts to roll over to a lower generation as the total dose applied increase. A small-scale chemical model was built to replicate as mini-canister surrogate system at SRNL as well as for the smaller capsule tests performed at INL. A variety of chemical models to capture this effect were tested, and a back reaction of H radical absorbing onto the surface, or inhibition of the reaction by significant H 2 cover gas were both able to fit both the mini-canister and the small capsule test data. Both kinetic fits were used to generate data from the new 200-year simulation. As additional experiments continue, the kinetic fits may be adjusted to adapt to new data. However, updated data shows that hydrogen atmosphere has little effect on actual generation data, so the model was reverted to use a star-stepped G-value for low-dose and high-dose regions. For the undried fuel case, the three models differ significantly with an end concentration of 1% for back reaction, 4.2% for inhibition, and 13.1% for constant G-value for the nominal scenario. For the dried fuel case, the nominal cases showed end concentrations of 0.23% for back reaction, 1.9% for inhibition, and 4.2% for const G-value for the nominal scenario. For the constant G-value case that is less conservative than the other two, the pressure for undried fuel increases to 1.94 atm over 200 years for the nominal case and 2.11 atm for the high decay heat case. The total hydrogen concentration after 200 years is 4.92% for the low decay heat case and 27.4% for the high decay heat case for undried fuel and is 1.4% and 9.6% for low and high decay heat fuel for the dried fuel case. If small amount of residual air is present, the potential for nitric acid formation of 595, 1568, and 2816 ppm for the lower, nominal, and upper fuel decay heat can occur. At long-term timeframes no significant shift in major species present occurs, so no appreciable amount of oxygen is present in the system. The continued rate of hydrogen generation in the canister occurs at an increase of 0.04% by mole over the final 10 years. Increasing the model range out to 1000 years continues to drop the hydrogen generation rate through decreasing dose rate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Influence of Pore Water on the Fracture of Silica Sand at Particle Scale

The fracture of particles has a significant influence on the engineering behavior of granular materials. There are no reported conclusive answers in the literature to explain the influence of pore water on the fracture of sand, gravel, railroad ballast rock, aggregates, rockfill, and so on. Here, in this paper, two novel techniques were adopted to investigate the influence of pore water on the fracture of natural silica sand at the particle scale. The three-dimensional (3D) synchrotron microcomputed tomography (SMT) imaging technique was used to acquire and analyze multiple 3D images of specimens composed of wetted silica sand that were subjected to confined one-dimensional (1D) compression loading up to the fracture stage. A few representative particles were identified and digitally separated from the liquid water and gas phases. The 3D SMT images offer clear experimental evidence of the phase transition of water from liquid to gas within the opening cracks. In addition, a computational fluid dynamics numerical simulation framework for water flow into an opening crack was adopted and the results show that the fast opening of the crack induced cavitation, water phase transition, and water hammer effects. The results of the numerical simulations agree with the confined 1D compression experiments where the onset of the bubbles (gas phase) within the crack is mainly generated during the secondary cavitation stage, and the generated bubble near the crack mouth opening resulted from the primary cavitation, which was directly caused by the crack expansion. The results reported in this paper present a new cavitation phenomenon that occurs during particle fracture, which offers a physics-based explanation of why water-wetted sand fractures at smaller stresses than dry and can pave the way for more in-depth future studies on the fracture of water-wetted sand.

cavitation↗
DOE OSTI2020

Fiscal Year 2020 Filtration of Hanford Tank Waste 241-AP-105

Bench-scale filtration testing of 15 liters of 241-AP-105 supernatant was conducted using a Mott inline filter Model 6610 (media grade 5) backpulsed dead-end filter (BDEF) in the hot cells of the Radiochemical Processing Laboratory at Pacific Northwest National Laboratory. The as-received samples were diluted with raw water from the Hanford Site to assess the propensity for solids to form upon dilution and to assess the impact those solids have on filtration performance. The feed was split into two batches. The first batch was settled and decanted as planned in Tank Side Cesium Removal operations. The BDEF was used to filter this AP-105 feed at a targeted flux of 0.065 gpm/ft 2 and exhibited no measurable pressure increase during filtration. The second batch was fed to the BDEF with solids resuspended. This was also operated at the targeted flux of 0.065 gpm/ft 2 . In this case, the target pressure differential of 2 psid (resistance of 6.24 × 10 10 m -1 ) was reached in slightly more than 12 h. A backpulse restored the filter flux; however, the time to the next backpulse was slightly shorter. These tests indicate that after the addition of raw water, settle and decant effectively removed solids from the feed. It is not possible to assess the time required for these solids to settle based on the result from these tests. However, if sufficient time is allowed for the solids to settle, no measurable filter fouling was observed in current testing. In contrast, if insufficient time is allowed for solids to settle, filter fouling will occur relatively quickly and will likely require backpulses more frequently than every 12 hours (1.91 m 3 /m 2 volume filtered). Solids concentrated from backpulse solutions displayed large variability in composition with Al-silicates and mixed chromium-aluminum oxide phases. Amounts of Mg, Fe, and Ca were also found in the presence of Na and O. These solids could be grouped in three categories: (1) soluble Na-salts that formed large block-like particles but were made up of fibrous materials, (2) amorphous Al-phases, and (3) colloidal iron oxides with an average particle diameter of 4.2 µm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The need for carbon-emissions-driven climate projections in CMIP7

Abstract. Previous phases of the Coupled Model Intercomparison Project (CMIP) have primarily focused on simulations driven by atmospheric concentrations of greenhouse gases (GHGs), for both idealized model experiments and climate projections of different emissions scenarios. We argue that although this approach was practical to allow parallel development of Earth system model simulations and detailed socioeconomic futures, carbon cycle uncertainty as represented by diverse, process-resolving Earth system models (ESMs) is not manifested in the scenario outcomes, thus omitting a dominant source of uncertainty in meeting the Paris Agreement. Mitigation policy is defined in terms of human activity (including emissions), with strategies varying in their timing of net-zero emissions, the balance of mitigation effort between short-lived and long-lived climate forcers, their reliance on land use strategy, and the extent and timing of carbon removals. To explore the response to these drivers, ESMs need to explicitly represent complete cycles of major GHGs, including natural processes and anthropogenic influences. Carbon removal and sequestration strategies, which rely on proposed human management of natural systems, are currently calculated in integrated assessment models (IAMs) during scenario development with only the net carbon emissions passed to the ESM. However, proper accounting of the coupled system impacts of and feedback on such interventions requires explicit process representation in ESMs to build self-consistent physical representations of their potential effectiveness and risks under climate change. We propose that CMIP7 efforts prioritize simulations driven by CO2 emissions from fossil fuel use and projected deployment of carbon dioxide removal technologies, as well as land use and management, using the process resolution allowed by state-of-the-art ESMs to resolve carbon–climate feedbacks. Post-CMIP7 ambitions should aim to incorporate modeling of non-CO2 GHGs (in particular, sources and sinks of methane and nitrous oxide) and process-based representation of carbon removal options. These developments will allow three primary benefits: (1) resources to be allocated to policy-relevant climate projections and better real-time information related to the detectability and verification of emissions reductions and their relationship to expected near-term climate impacts, (2) scenario modeling of the range of possible future climate states including Earth system processes and feedbacks that are increasingly well-represented in ESMs, and (3) optimal utilization of the strengths of ESMs in the wider context of climate modeling infrastructure (which includes simple climate models, machine learning approaches and kilometer-scale climate models).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

DC-Link Current Minimization Control for Current Source Converter-Based Solid-State Transformer

This article proposes a fast predictive control method and a small DC-link inductor to minimize the DC-link current in current-source converter (CSC)-based solid-state transformer. The DC-link current minimization can significantly reduce power loss and improve efficiency. The challenge of this problem is on improving both steady-state and dynamic performance. PI control methods and large DC-link inductors are conventionally used in the CSC but have limited dynamic performance. A model predictive control (MPC) method is proposed to achieve switching-cycle-level settling time, and the DC-link inductor is sized for 40% ripple to enable fast current change. Importantly, this article also proposes to minimize the DC-link current by varying the current even within a line cycle under single-phase load to improve the steady-state performance, in contrast with the reduction to a constant value in the literature. The proposed MPC features a constant switching frequency without weighting factors. The MPC does not have a high computational burden and is implemented in a regular digital controller for a prototype of soft-switching solid-state transformer (S4T) with reduced conduction loss. The effectiveness of the proposed method has been experimentally verified on the SiC S4T prototype during steady-state and dynamics under different multiport power flow conditions up to 2 kV peak. Here, the DC-link current in the experiments is close to the minimum current with a short zero-vector duration, which further verifies the performance of the proposed method.

14 SOLAR ENERGY↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural, electronic, and magnetic properties of nearly ideal J eff = 1/2 iridium halides

Heavy transition metal magnets with J e f f = 1 2 electronic ground states have attracted recent interest due to their penchant for hosting new classes of quantum spin liquids and superconductors. Unfortunately, model systems with ideal J e f f = 1 2 states are scarce due to the importance of noncubic local distortions in most candidate materials. In this work, we identify a family of iridium halide systems [i.e., K 2 Ir Cl 6 , K 2 Ir Br 6 , ( NH 4 ) 2 Ir Cl 6 , and Na 2 Ir Cl 6 · 6 ( H 2 O ) ] with Ir 4 + electronic ground states exhibiting extremely small deviations from the ideal J e f f = 1 2 limit. We also find ordered magnetic ground states for the three anhydrous systems, with single-crystal neutron diffraction on K 2 Ir Br 6 revealing type-I antiferromagnetism. This spin configuration is consistent with expectations for significant Kitaev exchange in a face-centered-cubic magnet. This work establishes that incorporating isolated Ir X 6 octahedra in materials, where X is a halogen ion with a low electronegativity, is an effective design principle for realizing unprecedented proximity to the pure J e f f = 1 2 state. However, at the same time, we highlight undeniable deviations from this ideal state, even in clean materials with ideal Ir X 6 octahedra as inferred from the global cubic crystal structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanoparticle self-assemblies with modern complexity

Thanks to decades of tireless efforts, nanoparticle assemblies have reached at an extremely high level of controllability, sophistication, and complexity, with new insights provided by integration with graph theory, cutting-edge characterization, and machine learning (ML)-based computation and modeling, as well as with ever-diversifying applications in energy, catalysis, biomedicine, optics, electronics, magnetics, organic biosynthesis, and quantum technology. Nanoparticle assemblies can be crystalline, known as superlattices or supracrystals. Their assembly entails a transition from disorder—dispersed nanoparticles—to order, which can be achieved through classical nucleation pathways or nonclassical pathways via prenucleation precursors or particle aggregation. Further, the periodic lattices allow facile manipulations of electrons, phonons, photons, and even spins, leading to advanced device components and metamaterials. Meanwhile, aperiodic assemblies out of nanoparticles, such as gels, networks, and amorphous solids, also start to attract attentions. Despite the loss of periodicity, symmetry-lowering or symmetry-breaking three-dimensional (3D) structures emerge with unique properties, such as chiroptical activity, topological mechanical strength, and quantum entanglement. Real-space imaging such as electron microscopy and X-ray based tomography methods are utilized to characterize these complex structures, while mathematical tools such as graph theories are in need to describe such complex structures. This issue aims to provide a timely review of the efforts in this greatly broadened materials design space including experiment, simulation, theory, and applications. Nine top experts (and their teams) from four countries deliver six review papers, summarizing fundamental mechanistic understandings of nanoparticle assemblies, highlighted with the developments of state-of-the-art in situ characterization tools and ML-assisted reverse engineering, and newly emergent applications of nanoarchitectures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data for Renewable Linear Alpha-Olefins by Base-Catalyzed Dehydration of Biologically-Derived Fatty Alcohols

Base catalysts were studied for the dehydration of fatty alcohols to linear alpha olefins (LAOs). For the gas phase dehydration of 1-octanol to 1-octene, 15% Cs/SiO2 catalyst was 56% selective at 10% conversion. Diluting a feed of C8, C10, and C14 fatty alcohols to 50% in undecane increased the selectivity to alpha olefins to 77–99%. 15% Cs/SiO2 was further investigated for the gas phase dehydration of a 4.2 g L−1 mixed C8–C14 fatty alcohol in tridecane feed and showed linear alpha olefin selectivities of 78–100% at initial conversions of 51–91% with the conversion lowering to 32–77% over 30 h. Catalytic activity was totally regenerated through calcination. A feed of biologically derived alcohols was produced with E. coli strain CM24 transformed with three plasmids (pBTRCk–pVHb–maACR, pACYC–pVHb–seFadBA, pTRC99A–pVHb–tdTER–fdh) which yielded a 5.5 g L−1 of C8–C14 fatty alcohol in tridecane. This biologically-derived feed was successfully dehydrated to linear alpha olefins over 15% Cs/SiO2 at selectivities of 60–100% with initial conversions of 35–75% which decreased to 22–55% over 30 h. Techno-economic analysis (TEA) of the integrated process for fatty alcohol production and subsequent dehydration to alpha olefins was conducted across the potential fermentation TRY (titer, rate, yield) landscape. Baseline fermentation performance resulted in a minimum product selling price (MPSP) double the market price for LAOs due to low titers and high costs associated with managing water and tridecane solvent flows through the system. However, targeted improvements in fermentation performance (e.g., achieving 40 g L−1 titer, 0.5 g L−1 h−1 productivity, 80% theoretical yield) can enable financially viable production of biologically derived LAOs.

Catalysis↗
DOE OSTI2026

CHESS 2025: Crown polygons and extracted reflectance for field sampling sites

This dataset contains (1) crown polygons for each tree, meadow, and shrub site sampled in the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign (in geojson format, .geojson) and (2) extracted reflectance, uncertainty, and shade estimates for each crown polygon from the 2018 National Ecological Observatory Network (NEON) and 2025 CHESS campaigns. (in CSV format, .csv). Additional metadata are provided in a data dictionary describing column names and definitions (dd.csv), and in a file-level metadata file (flmd.csv). Crown polygons were manually delineated for each site in the 2025 campaign using a combination of field-collected GPS data (doi:10.15485/3022418), RGB (red, green, blue) and false color reflectance mosaics (doi:10.15485/3013535), and LiDAR-derived (Light Detection and Ranging) canopy height (CHM) and digital surface (DSM) models (DOI and citation to be added upon publication). Where there was misalignment between the spectrometer- and LiDAR-derived data products, polygons prioritized alignment with the spectrometer-derived data products. Polygons were delineated conservatively to only select pixels representative of vegetation samples collected in the field. Crown polygons for 2018 are published at (doi:10.15485/1618130) and were developed using the same protocol. For each polygon, all pixels from all flightlines were extracted where the pixel centroid was contained within the polygon. For each pixel, we extracted the surface reflectance, uncertainty, and shade estimates. Details on the extracted datasets are available at (doi:10.15485/3013527, doi:10.15485/3013535). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2022

Predictive Direct DC-Link Control for 7.2 kV Three-Port Low-Inertia Solid-State Transformer With Active Power Decoupling

Promising for applications including renewable energy and electric vehicle fast charging, a medium-voltage (MV) solid-state transformer (SST) typically has multiple modules series stacked, which requires the modules to be single phase. One critical issue of the single-phase SST is the double-line-frequency power ripple. Traditionally, large passives are used to buffer the ripple, resulting in significantly increased volume and cost. This article for the first time proposes active power decoupling (APD) for the SST and a predictive direct DC-link control method, using a current-source single-stage SST as an example. An electrolytic capacitor-less buffer port is used to absorb the ripple, which tolerates up to a 30% voltage ripple for small capacitance. The APD SST control is challenging. First, the current-source SST realizes isolation, DC link, and multiport in a single stage. Second, different from conventional SSTs or APD converters, the low-inertia DC link in this SST has a 40% switching ripple, which is difficult to stabilize. To address the control challenge, a direct DC-link control architecture and a predictive control method are proposed. Simulation and experimental results verify the proposed control method on an MV SiC modular soft-switching solid-state transformer (M-S4T) prototype. Here, the proposed APD reduces the SST volume by 53.8%. Importantly, the proposed concept is not limited to the M-S4T but is generic to other SSTs or APD converters.

14 SOLAR ENERGY↗
DOE OSTI2022

Activating Opportunity Zones for Rapid Solar+Storage Deployment in Low Income Communities (Final Report)

Millions of Texans choose their own power provider, giving them the option to have low-cost and even renewable energy delivered through their retail electric plan. However, Texans with less disposable income often pay more for electricity and have limited access to green energy and emergency backup power even though the costs of solar and wind power are at record lows and continue to decline. The Powered for Good initiative aimed to help deliver clean, affordable, 100% renewable electricity to low-income households in Texas’s Competitive Retail Areas, where households can choose their electricity provider. Objectives: The primary goal of this project was to develop and validate one or more affordable solar+storage products (i.e., priced less than of $0.14/kWh) that Retail Electricity Providers (REP) can offer to LI households. The team achieved three objectives: 1. Investigate how to best reduce electricity costs and increase availability of emergency power for LI customers; 2. Build momentum for, and facilitate an approach to, a Texas-based pilot deployment of such solar+storage products, with a goal of greatly expanding this approach to a large segment of the LI population in Texas; 3. Provide the structural framework, finance model, and roadmap to potentially increase investment of solar+storage projects in LI communities across U.S. states when modified to meet their state-specific laws and regulations. The team evaluated the market of viable solutions for low-income Texans through interviews and focus groups with professionals and residents with lived experience. The team then piloted a low-cost retail electric product. Following the pilot, the team developed educational materials, including fact sheets, a Go Green Save Green interactive guide, and an Electricity Bill Analysis Tool. The team is now working to increase power resilience and reduce energy insecurity with micro solar and storage in partnership with local entities in the Harris County area. Key Findings: Informed by Powered for Good research, including the experiences on Texas residents and electricity system experts, the Powered for Good team developed a pilot that was implemented by Energy Well Texas, a new company formed in late 2020. The pilot featured a combination of a 100% clean residential energy offering delivered through the electrical grid plus a selection of batteries, lights and a solar panel that provided participants with varying levels of backup power. For the 8 customers who submitted previous bills, the Energy Well Texas pilot reduced energy bills by about 30%. In Houston, residents earning less than 30% of Area median Income (AMI) spend an average 13% of their income on energy or about $1,555 per year. Repeating the pilot results for these residents could yield $466 in savings per customer or about 4% of their income. While this will not end energy poverty, it is a big step toward that goal. The Powered for Good and Energy Well Texas teams are currently planning their post-pilot phase of service offerings.

14 SOLAR ENERGY↗