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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Accessing and Understanding REopt's Federal Assumptions

REopt is a techno-economic analysis platform accessible as a user-friendly web tool that facilitates life cycle cost analysis of distributed energy resources. It is typically used for preliminary assessments to identify the least-cost technology mix, system sizing, and operations strategies towards agency cost savings and resilience goals. This guide identifies and explains REopt inputs for federal life cycle cost analyses, modified from their commercial default values. These federal input defaults are based on statutory requirements for life cycle cost analyses of energy conservation measures at federal facilities per 10 CFR 436 Subpart A.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Describing the Influence of Ball-milling on the Amorphization of Flubendazole Using the PDF and RMC Methods with X-ray Powder Diffraction Data

Flubendazole (FBZ) is a poorly water-soluble drug, and different methodologies have been proposed to improve its oral bioavailability. Obtaining the amorphous drug phase is an alternative to improve its water solubility. Several techniques for drug amorphization, such as spray drying, lyophilization, melt quenching, solvent-evaporation, and ball milling, can yield various types of structural disorder and possibly render variations in physicochemical properties. Herein, we focus on evaluating the influence of the ball-milling process on the amorphization of FBZ. The characterization of the average global and local structures before, during, and after the milling process is described by sequential Rietveld refinements, pair distribution function analysis, and the Reverse Monte Carlo method. In conclusion, we show that preserving the local structure (nearest molecules) can be responsible for avoiding the fast structure recrystallization commonly observed when using the solvent-evaporation process for the studied drug.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Short-range magnetic order and planar anisotropy in the topological ferrimagnet Mn 3 ⁢Si 2 ⁢Te 6

Mn 3 ⁢Si 2 ⁢Te 6 is a ferrimagnetic topological nodal-line semiconductor that exhibits unconventional colossal magnetoresistance behavior, with short-range spin fluctuations being potentially intimately linked to the emergent properties. Here we determine the short-range magnetic order and anisotropy through total neutron scattering and polarized neutron powder diffraction measurements on polycrystalline Mn 3 ⁢Si 2⁢ Te 6 . Strong in-plane anisotropy is quantified on the Mn ions through extraction of the local site susceptibility tensor. Here, the real-space local spin structure is determined through the application of magnetic pair distribution function analysis covering a wide temperature range. Short-range order over a locally frustrated trimer of three nearest neighbors is found to exist well above the long-range ferrimagnetic transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Local structure of Mott insulating iron oxychalcogenides La 2 O 2 Fe 2 OM2(M=S,Se)

Here, we describe the local structural properties of the iron oxychalcogenides, La 2 O 2 Fe 2 OM 2 (M=S,Se), by using pair distribution function analysis applied to total scattering data. Our results from neutron powder diffraction show that M = S and Se possess similar nuclear structures at low and room temperatures. The local crystal structures were studied by investigating deviations in atomic positions and the extent of the formation of orthorhombicity. Analysis of the total scattering data suggests that buckling of the Fe 2 O plane occurs below 100 K. The buckling may occur concomitantly with a change in octahedral height. Furthermore, within a typical range of 1-2 nm, we observed a short-range orthorhombiclike structure suggestive of nematic fluctuations in both of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Techno-economic assessment of distributed wellhead RO water treatment for nitrate removal and salinity reduction: A field study in small disadvantaged communities

Techno-economic analysis of distributed wellhead water treatment and desalination (DWTD) systems was carried out based on a three-year field study in three small, disadvantaged communities (DACs) to evaluate the reliability and affordability of upgrading their impaired well water. The local water supplies of the three study DACs, located in Salinas Valley, California, were contaminated with nitrate at levels (~ 12–87 mg/L NO$^{-}_{3}$ - N) ) above the California maximum contaminant level (MCL) of 10 mg/L NO$^{-}_{3}$ - N , and had elevated water salinity (~600–1,600 mg/L total dissolved solids(TDS)) above its secondary MCL (SMCL) of 500 mg/L TDS. Well water nitrate removal and salinity reduction were accomplished via reverse osmosis (RO) based DWTD systems that operated autonomously, supported by remote monitoring and supervisory cyberinfrastructure. Reliable DWTD operation provided treated water quality, with respect to nitrate and salinity, in the range of 0.5–6.3 mg/L NO$^{-}_{3}$ - N and 57–161 mg/L TDS, respectively, which were well below the respective MCL and SMCL. The levelized cost of water treatment was in the range of ~$$2/m 3 - $$2.9/m 3 which aligns with typical residential water costs in California and in the study region, and monthly residential water costs (39 dollars-74 dollars/residential unit/month) were also within the range in California. The study showcased the DWTD approach as a viable and potentially scalable solution for upgrading impaired local potable water supply of communities lacking centralized water delivery infrastructure. However, streamlined permitting processes and standardized regulatory frameworks are critical to promoting wider adoption and maximizing the socio-economic benefits of the DWT approach. Moreover, DACs are likely to require government subsidies in order to cover the CapEx of DWTD systems in addition to upgrade of site infrastructure.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Three-dimensional charge density wave in the dual heavy fermion system UPt 2 Si 2

Heavy fermion liquids offer via their Kondo lattice diverse possibilities for exotic ground states. Using variable-temperature atomic pair distribution function analysis, we study the local atomic structure of the "dual" heavy fermion liquid UPt 2 Si 2 , which exhibits antiferromagnetism consistent with localized 5f-electron states and transport properties characteristic to itinerant 5f-"spd" hybridized electron systems. We show that UPt 2 Si 2 exhibits periodic lattice distortions (PLDs) involving both uranium and platinum atoms that are characteristic to three-dimensional charge density waves. Here, the temperature evolution of the PLDs tracks that of the transport and magnetic properties, suggesting the presence of little-known 5f-electron-lattice interactions. We argue that PLDs in heavy fermion liquids in general, and in particular in UPt 2 Si 2 , appear as new degrees of freedom that entangle competing electronic states and, as such, must be accounted for when their rich physics is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.

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

Gluon helicity from global analysis of experimental data and lattice QCD Ioffe time distributions

We perform a new global analysis of spin-dependent parton distribution functions with the inclusion of Ioffe time pseudodistributions computed in lattice QCD (LQCD), which are directly sensitive to the gluon helicity distribution, Δ g . These lattice data have an analogous relationship to parton distributions as do experimental cross sections, and can be readily included in global analyses. We focus in particular on the constraining capability of current LQCD data on the sign of Δ g at intermediate parton momentum fractions x , which was recently brought into question by analysis of data in the absence of parton positivity constraints. We find that present LQCD data cannot discriminate between positive and negative Δ g solutions, although significant changes in the solutions for both the gluon and quark sectors are observed. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Pando

SAND2025-02006O Pando is a distributed data analysis software tool. It is designed to handle large-scale graph analysis problems, often with a specific focus on blockchain/cryptocurrency data. Pando handles scalability by running on a distributed cluster of servers. Users can customize the output using the program’s plugin/extension design methodology. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Gabert, Kasimir↗
DOE OSTI2023

EVs@Scale Next-Gen Profiles - EV Profile Capture 2023

As part of the U.S. DOE EVs@Scale consortium Next-Gen Profiles (NGP) project, the profile capture of production electric vehicles undergoing high power charging (HPC) is conducted over a wide range of conditions to explore variance and performance. Charge session parameters are collected from both the electric vehicle (EV) and electric vehicle supply equipment (EVSE) at a rate of 10Hz and entered into a time-series database for analysis. These charge profiles are captured under nominal and off-nominal conditions, exploring the impact of battery state of charge (SOC), battery temperature, vehicle condition, smart charge management (SCM), and EVSE limitations. Nominal conditions are defined to be ideal conditions that should transfer the maximum allowable energy in the minimum possible amount of time. Nominal condition profiles are compared across EVs to characterize state-of-the-art EV charging performance against one another. Off-nominal condition profiles are compared against its nominal condition profile counterpart to highlight the variance across less desirable starting conditions within a single EV. Under nominal conditions, most EVs can achieve the original equipment manufacturer (OEM) rated peak-power and charge times. Peak power across EVs has variance due to the vehicle design, battery topology, charging strategy, etc. These 10-100% nominal preconditioned charge profiles across 13 EVs (11 light-duty (LD), 2 heavy-duty (HD)) were used for analysis in power curve analysis, power distribution, SOC and range comparison, thermal impacts of current draw, battery pack size and energy charged, and ramp rates. Power curve analysis show the uniqueness in power vs time curves across all EVs, breaking down the features of a typical profile and where variation is typically seen. Power distribution results showed that over 50% of charge time is spent below 50kW and only 12.1% is spent above 200kW. SOC and range performance yielded different top performing EVs when exploring goals of performance from SOC and range gained after 10-min (EV2) and 20-min (EV8), and time-to-achieve 80% SOC (EV8) and 200 miles of range (EV1). Current draw from 400-volt EVs had a higher thermal impact to cable/connector temperatures when compared to 800-volt EVs, due to a higher current requirement to achieve similar power levels. There was high variance in C rating, a useful metric when comparing the relationship between peak/average charge session power and relative battery pack size, across EVs under test. Ramp rates during initial power transfer were examined, fastest and slowest speeds ranging from 192.5kW/second to 2.6kW/second respectively. A similar analysis of ramp rates was also conducted for OCPP curtailment testing, where EVs underwent a 2-minute 65A curtailment request before returning to full-power charge. Under off-nominal conditions, most EVs experienced variation from the nominal condition profiles. EVs that underwent the full set of NGP defined testing conditions were compared, analysis of which was categorized by 800-volt and 400-volt EVs. It should be noted that the 800-volt EVs had significantly higher peak power ratings than the 400-volt EVs, and thus were more prone to variance. Initial state of charge, battery temperature, and vehicle condition had a considerable impact on peak power levels and charge time for the 800-volt vehicles under test. EVSE limited tests lowered achievable power down to 200kW, greatly impacted 800-volt charging power, and had little to no effect on 400-volt charging power. Adapter testing was performed on a single 400-volt EV, where power and current limitations were found but overall charge time was not significantly impacted. Adapter and boost converter testing was performed on a single 800-volt EV, where both charge power and charge time were greatly impacted. Charge profiles are unique, and comparing such requires analysis that examines starting conditions, vehicle and battery topologies,

Charging↗
DOE OSTI2026

Powered By ERAD [Slides]

Energy Resilience Analysis for Distribution Power System (ERAD) is a free, open-source Python toolkit for estimating the energy and service impacts of hazards like earthquakes and flooding. It uses a graph-based approach to capture high resolution connectivity among the grid, critical services, and customers and rapidly compute household level metrics and aggregated statistics across large distribution systems. It uses asset fragility curves that relate hazard severity to survival probability for power system equipment including cables, transformers, substations, etc. The tool is designed to be modular and extensible, allowing it to interface with third-party hazard simulators and integrate into broader resilience analysis workflows. ERAD enables researchers, students, communities, distribution utilities, and other stakeholders to understand hazard impacts and evaluate the effectiveness of different programs to improve energy resilience. The webinar was hosted by NLR researcher Aadil Latif.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

3D Lead-Organoselenide-Halide Perovskites and their Mixed-Chalcogenide and Mixed-Halide Alloys

Here, we incorporate Se into the 3D halide perovskite framework using the zwitterionic ligand: SeCYS ( + NH 3 (CH 2 ) 2 Se - ), which occupies both the X - and A + sites in the prototypical ABX 3 perovskite. The new organoselenide-halide perovskites: (SeCYS)PbX 2 (X=Cl, Br) expand upon the recently discovered organosulfide-halide perovskites. Single-crystal X-ray diffraction and pair distribution function analysis reveal the average structures of the organoselenide-halide perovskites, whereas the local lead coordination environments and their distributions were probed through solid-state 77 Se and 207 Pb NMR, complemented by theoretical simulations. Density functional theory calculations illustrate that the band structures of (SeCYS)PbX 2 largely resemble those of their S analogs, with similar band dispersion patterns, yet with a considerable band gap decrease. Optical absorbance measurements indeed show band gaps of 2.07 and 1.86 eV for (SeCYS)PbX 2 with X=Cl and Br, respectively. We further demonstrate routes to alloying the halides (Cl, Br) and chalcogenides (S, Se) continuously tuning the band gap from 1.86 to 2.31 eV–straddling the ideal range for tandem solar cells or visible-light photocatalysis. The comprehensive description of the average and local structures, and how they can fine-tune the band gap and potential trap states, respectively, establishes the foundation for understanding this new perovskite family, which combines solid-state and organo-main-group chemistry.

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

Statistical analysis of S—N type environmental fatigue data of Ni-base alloy welds using weibull distribution

In this study, the probabilistic fatigue life model for Ni-base alloys was developed based on the Weibull distribution using statistical analysis of fatigue data reported in NUREG/CR-6909 and the new fatigue data of Alloy 52M/152 and 82/182. The developed Weibull model can consider right-censored data (i.e., non-failed data) and quantify the improved safety (or reliability) based on the level of failure probability. The overall margin in the current fatigue design limit model (ASME design curve + NUREG/CR-6909 F en model) is similar to that of the Weibull model with a cumulative failure probability of approximately 2.5%. The margin in the current fatigue design limit model demonstrated inconsistencies for the Ni-base alloy weld data, whereas the Weibull model showed a consistent margin. Therefore, the Weibull model can systematically mitigate the excessive safety margin.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study illustrates that this is not always a safe practice unless one examines if the intrinsic bonding mechanism is capable of benefiting from the formation of a distribution of lower symmetry local environments that differ from the macroscopically averaged structure. This can happen either due to positional or to magnetic symmetry breaking. By removing the constraint of a small crystallographic cell, the energy minimization in the density functional theory finds atomic and spin symmetry breaking, not evident in conventional diffraction experiments but being found by local probes such as atomic pair distribution function analysis. Here in this paper we report that large atomic and electronic anomalies in bulk tetragonal FeSe emerge from the existence of distributions of local positional and magnetic moment motifs. The found symmetry-broken motifs obtained by minimization of the internal energy represent what chemical bonding in the tetragonal phase prefers as intrinsic energy lowering (stabilizing) static distortions. This explains observations of band renormalization, predicts orbital order and enhanced nematicity, and provides unprecedented close agreement with spectral function measured by photoemission and local atomic environment revealed by the pair distribution function. While the symmetry-restricted strong correlation approach has been argued previously to be the exclusive theory needed for describing the main peculiarities of FeSe, we show here that the symmetry-broken mean-field approach addresses numerous aspects of the problem, provides intuitive insight into the electronic structure, and opens the door for large-scale mean-field calculations for similar d -electron quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Strategies for Flood Resilience and Grid Investment Among Iowa's Electric Distribution Utilities

Flooding poses a growing threat to Iowa's electric distribution system, yet utilities face significant data and modeling challenges in planning effective resilience investments. This report provides a foundational assessment of how distribution utilities in Iowa, investor-owned, municipal, and cooperative, approach resilience planning, with a focus on flood risk. It combines hazard characterization, review of state and utility practices, and application of NLR's Energy Resilience Analysis for Distribution Systems (ERAD) and Capacity Expansion Decision Support for Distribution Networks (CADET) tools. Using FEMA floodplains, Iowa Flood Center depth grids, and utility infrastructure data, the analysis quantifies asset exposure, simulates outage risks, and evaluates resilience strategies such as pole hardening, undergrounding, and substation protection. Results indicate that while feeder-level upgrades provide incremental benefits, the most significant reductions in outage risk are achieved through targeted substation interventions. The report highlights key data gaps, such as limited elevation data and fragility functions, and underscores the need for probability-weighted investment frameworks to address both frequent and catastrophic flood events. These insights aim to support utilities, state agencies, and federal partners in prioritizing resilience investments that safeguard Iowa's electric grid against future flooding.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Face Recognition Oak Ridge (FaRO): A Framework for Distributed and Scalable Biometrics Applications

The facial biometrics community has seen a recent abundance of high-accuracy facial analytic models become freely available. Although these models' capabilities in facial detection, landmark detection, attribute analysis, and recognition are ever-increasing, they aren't always straightforward to deploy in a real-world environment. In reality, the use of the field's ever growing collection of models is becoming exceedingly difficult as library dependencies update and deprecate. Researchers often encounter headaches when attempting to utilize multiple models requiring different or conflicting software packages. Face Recognition Oak Ridge (FaRO) is an open-source project designed to provide a highly modular, flexible framework for unifying facial analytic models through a compartmentalized plug-and-play paradigm built on top of the gRPC (Google Remote Procedure Call) protocol. FaRO's server-client architecture and flexible portability allows easy construction of modularized and heterogeneous face analysis pipelines, distributed over many machines with differing hardware and software resources. This paper outlines FaRO's architecture and current capabilities, along with some experiments in model testing and distributed scaling through FaRO.

Bolme, David↗
DOE OSTI2023

Gap Analysis of Supply Chain Cybersecurity for Distributed Energy Resources

A supply chain is the combination of the ecosystem of resources needed to design, manufacture, and distribute a product. In the context of supply chain cybersecurity, the resources that directly influence this ecosystem include software, data, and/or other digital components. Compromised equipment or software in the supply chain may lead to attacks such as financial loss; denial of service; a breach of confidential or proprietary information from a company, its customers, or its suppliers; ransomware that denies operation of automated equipment for payment; and malicious control actions that could damage equipment and endanger personnel. Currently 60.8% of US energy comes from fossil fuels, 18.9% comes from nuclear energy, and the last 20.1% comes from renewable sources. Federal Energy Regulatory Commission order FERC 2222 and Executive Order 14017 on America's Supply Chains are important milestones for safely expanding generation from renewable energy and achieving the goal of a decarbonized U.S. energy sector by 2035. This report analyzes gaps and opportunities in the supply chain currently available to the renewable energy sector, to help stakeholders formulate a coordinated response.

24 POWER TRANSMISSION AND DISTRIBUTION↗