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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Code eOMEGA - Decommissioning Costing of Nuclear Facilities Based on the ISDC - 17230

The paper is focused on the presentation of the development process, calculation procedure and main features of the eOMEGA code used for decommissioning costing of nuclear facilities. The methodology for decommissioning cost calculation implemented to the eOMEGA code is fully in line with the international recommendations, best practices and is completely based on the ISDC - The International Structure for Decommissioning Costing (ISDC) of Nuclear Installation. ISDC represents the standard and common platform for presenting the results of the cost estimates for decommissioning projects related to any type of nuclear facility. The main goal of the eOMEGA costing code is to provide the ISDC based flexible, open, modern and user-friendly tool for transparent and reliable decommissioning costing for any type of nuclear facility with any systems, structures and radiological situation at the end of the operational period. Moreover, the eOMEGA decommissioning costing code is intended to be one of the modules of the universal eOMEGA platform which should cover also the other activities within the back-end of nuclear power engineering e.g. decommissioning funding, back end of nuclear fuel cycle, site remediation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Designing realistic quantum mechanical (QM) models of enzymes is dependent on reliably discerning and modeling residues, solvents, and cofactors important in crafting the active site microenvironment. Interatomic van der Waals contacts have previously demonstrated usefulness toward designing QM-models, but their measured values (and subsequent residue importance rankings) are expected to be influenceable by subtle changes in protein structure. Using chorismate mutase as a case study, this work examines the differences in ligand-residue interatomic contacts between an x-ray crystal structure and structures from a molecular dynamics simulation. Select structures are further analyzed using symmetry adapted perturbation theory to compute ab initio ligand-residue interaction energies. The findings of this study show that ligand-residue interatomic contacts measured for an x-ray crystal structure are not predictive of active site contacts from a sampling of molecular dynamics frames. In addition, the variability in interatomic contacts among structures is not correlated with variability in interaction energies. However, the results spotlight using interaction energies to characterize and rank residue importance in future computational enzymology workflows.

Chemistry↗
DOE OSTI2026

West Africa Battery Energy Storage Systems (BESS) Capacity Building - Discussion of BESS Tariffs: Payment Structures and Case Studies [Slides]

Battery Energy Storage Systems (BESS) are emerging as critical assets for enhancing grid reliability, integrating renewable energy, and enabling system flexibility. Yet, the regulatory and financial frameworks that determine how BESS projects are compensated vary widely across jurisdictions. This presentation explores international case studies - from Honduras, Costa Rica, Chile, South Africa, Mexico, and Brazil - to illustrate how tariff design and payment structures are evolving to support large-scale BESS deployment. The cases highlight a range of ownership and revenue models, including cost-of-service mechanisms, energy and capacity payments, and market-based arbitrage, as well as hybrid approaches under development. The discussion will examine key challenges such as defining remuneration for ancillary services, addressing double charging, and accounting for efficiency losses and degradation over time. By comparing experiences across markets, the presentation identifies emerging best practices for valuing BESS and designing tariffs that align technical performance with economic incentives, providing insights for regulators, utilities, and policymakers pursuing storage integration.

25 ENERGY STORAGE↗
DOE OSTI2018

Scaling Laws for Polymer Chains Grafted onto Nanoparticles

An experimental approach is presented for identifying the scaling laws for polymer chains grafted onto gold nanoparticles. Poly(ethylene oxide) of various molecular weights are grafted onto gold nanoparticles via thiol end-functional groups. The polymer-grafted nanoparticles are self-assembled into monolayers from solvents of different quality. Over a significant range of graft densities, nanoparticle monolayers deposited from good (athermal) solvent exhibit particle spacing that scales according to theoretical predictions for chains in dilute solution. This unexpected result for ordered nanoparticle monolayers is discussed in the context of the deposition process. In monolayers deposited from theta solvent, molecular weight scaling of particle spacing breaks down, possibly due to chain length dependence of solvent quality. In poor solvent, the structure of nanoparticle assemblies is not sufficiently ordered to obtain reliable measurements, possibly due to loss of nanoparticle dispersion. This approach opens up the possibility for accurate measurement of the effect of solvent on grafted chain scaling in nanoparticle assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Modeling inter‐reader variability in clinical target volume delineation for soft tissue sarcomas using diffusion model

Abstract Background Accurate delineation of the clinical target volume (CTV) is essential in the radiotherapy treatment of soft tissue sarcomas. However, this process is subject to inter‐reader variability due to the need for clinical assessment of risk and extent of potential microscopic spread. This can lead to inconsistencies in treatment planning, potentially impacting treatment outcomes. Most existing automatic CTV delineation methods do not account for this variability and can only generate a single CTV for each case. Purpose This study aims to develop a deep learning‐based technique to generate multiple CTV contours for each case, simulating the inter‐reader variability in the clinical practice. Methods We employed a publicly available dataset consisting of fluorodeoxyglucose positron emission tomography (FDG‐PET), x‐ray computed tomography (CT), and pre‐contrast T1‐weighted magnetic resonance imaging (MRI) scans from 51 patients with soft tissue sarcoma, along with an independent validation set containing five additional patients. An experienced reader drew a contour of the gross tumor volume (GTV) for each patient based on multi‐modality images. Subsequently, two additional readers, together with the first one, were responsible for contouring three CTVs in total based on the GTV. We developed a diffusion model‐based deep learning method that is capable of generating arbitrary number of different and plausible CTVs to mimic the inter‐reader variability in CTV delineation. The proposed model incorporates a separate encoder to extract features from the GTV masks, leveraging the critical role of GTV information in accurate CTV delineation. Results The proposed diffusion model demonstrated superior performance with the highest Dice Index (0.902 compared to values below 0.881 for state‐of‐the‐art models) and the best generalized energy distance (GED) (0.209 compared to values exceeding 0.221 for state‐of‐the‐art models). It also achieved the second‐highest recall and precision metrics among the compared ambiguous image segmentation models. Results from both datasets exhibited consistent trends, reinforcing the reliability of our findings. Additionally, ablation studies exploring different model structures and input configurations highlighted the significance of incorporating prior GTV information for accurate CTV delineation. Conclusions The proposed diffusion model successfully generates multiple plausible CTV contours for soft tissue sarcomas, effectively capturing inter‐reader variability in CTV delineation.

Dong, Yafei [Yale Biomedical Imaging Institute Yal↗
DOE OSTI2025

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Allostery is the phenomenon whereby a binding event or covalent modification at one site in a protein modulates function at a distal site, thus changing a protein’s functional state. As such, it is a ubiquitous aspect of protein functional regulation. Computationally predicting allosteric states is important as part of the broader challenge of functional annotation, but it also has practical implications for drug development, as targeting an allosteric site often affords greater specificity compared with targeting an orthosteric site. This study introduces a machine learning approach to predict the allosteric functional state using the small G-protein KRas as the model system, due to its implication in many types of cancer and being well studied as a result with many x-ray crystallographic structures of KRas available with different mutations and ligands bound. Using structural and dynamical features that can be cast as images, namely interatomic distances, contact maps, covariance, and mutual information, supervised learning was performed using convolutional neural networks. Two pretrained convolutional neural network architectures, GoogLeNet and ResNet18, were fine-tuned to classify KRas into active or inactive states based on these features. Across training regimes, atomic contact maps emerged as the most effective structural feature, whereas linearized mutual information outperformed covariance in capturing dynamical correlations relevant to allostery. Models achieved significant validation accuracy, with atomic contact maps yielding up to 90% accuracy. In conclusion, the findings suggest that integrating global structural rearrangements and correlated motion patterns with deep learning can reliably predict protein allosteric states, offering a promising framework for understanding allosteric regulation and developing targeted therapeutics.

Rajeshwar T., Rajitha [Oak Ridge National Laborato↗
DOE OSTI2022

Li 8 MnO 6 : A Novel Cathode Material with Only Anionic Redox

In Li-excess transition-metal-oxide cathode materials, anionic oxygen redox can offer high capacity and high voltages, although peroxo and superoxo species may cause oxygen loss, poor cycling performance, and capacity fading. Previous work showed that undesirable formation of peroxide and superoxide bonds is controlled to some extent by Mn substitution, and the present work uses density functional calculations to examine the reasons for this by studying the anionic redox mechanism Li 8 MnO 6 . This material is obtained by substituting Mn for Sn in Li 8 SnO 6 or for Zr in Li 8 ZrO 6 , and we also compare to previous work on those materials. The calculations predict that Li 8 MnO 6 is stable at room temperature (with a band gap of 3.19 eV as calculated HSE06 and 1.82 eV as calculated with the less reliable with PBE+U), and they elucidate the chemical and structural effects involved in the inhibition of oxygen release in this cathode. Throughout the whole delithiation process, only O 2- ions are oxidized. The directional Mn-O bonds formed from unfilled 3d orbitals effectively inhibit the formation of O-O bonds, and the layered structure is maintained even after removing 3 Li per Li 8 MnO 6 formula unit. The calculated average voltage for removal of 3 Li is 3.69 V by HSE06, and the corresponding capacity is 389 mAh/g. The high voltage of oxygen anionic redox and the high capacity result in a high energy density of 1436 Wh/kg. The Li-ion diffusion barrier for the dominant interlayer diffusion path along the c-axis is 0.57 eV by PBE+U. Finally, these results help us to understand the oxygen redox mechanism in a new lithium-rich Li 8 MnO 6 cathode material and contribute to the design of high-energy-density lithium-ion-battery cathode materials with favorable electrochemical properties based on anionic oxygen redox.

Li8MnO6↗
DOE OSTI2015

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Tuning resistance states by thickness control in an electroforming-free nanometallic complementary resistance random access memory

Tuning low resistance state is crucial for resistance random access memory (RRAM) that aims to achieve optimal read margin and design flexibility. By back-to-back stacking two nanometallic bipolar RRAMs with different thickness into a complementary structure, we have found that its low resistance can be reliably tuned over several orders of magnitude. Such high tunability originates from the exponential thickness dependence of the high resistance state of nanometallic RRAM, in which electron wave localization in a random network gives rise to the unique scaling behavior. The complementary nanometallic RRAM provides electroforming-free, multi-resistance-state, sub-100 ns switching capability with advantageous characteristics for memory arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Photoelastic sphenoscopic analysis of crystals

Birefringent crystals are at the basis of various devices used in many fields, from high energy physics to biomedical imaging for cancer detection. Since crystals are the main elements of those devices, a great attention is paid on their quality and properties. Here, we present a methodology for the photoelastic analysis of birefringent crystals, based on a modified polariscope. Polariscopes using conoscopic observation are used to evaluate crystals residual stresses in a precise but time consuming way; in our methodology, the light beam shape, which impinges on the crystal surface, has been changed from a solid cone (conoscopy) to a wedge (sphenoscopy). Since the polarized and coherent light is focused on a line rather than on a spot, this allows a faster analysis which leads to the observation, at a glance, of a spatial distribution of stress along a line. Three samples of lead tungstate crystals have been observed using this technique, and the obtained results are compared with the conoscopic observation. The samples have been tested both in unloaded condition and in a loaded configuration induced by means of a four points bending device, which allows to induce a known stress distribution in the crystal. The obtained results confirm, in a reliable manner, the sensitivity of the methodology to the crystal structure and stress.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Evidence of a rolling motion of a microparticle on a silicon wafer in a liquid environment

The interaction of micro- and nanometer-sized particles with surfaces plays a crucial role when small-scale structures are built in a bottom-up approach or structured surfaces are cleaned in the semiconductor industry. For a reliable quantification of the interaction between individual particles and a specific surface, however, the motion type of the particle must be known. We developed an approach to unambiguously distinguish between sliding and rolling particles. To this end, fluorescent particles were partially bleached in a confocal laser scanning microscope to tailor an optical inhomogeneity, which allowed for the identification of the characteristic motion pattern. For the manipulation, the water flow generated by a fast moving cantilever-tip of an atomic force microscope enabled the contactless pushing of the particle. We thus experimentally evidenced a rolling motion of a micrometer-sized particle directly with a fluorescence microscope. A similar approach could help to discriminate between rolling and sliding particles in liquid flows of microfluidic systems.

42 ENGINEERING↗
DOE OSTI2016

First-principles analysis of X-ray magnetic circular dichroism for transition metal complex oxides

X-ray magnetic circular dichroism (XMCD) is widely used for the characterization of magnetism of materials. However, information from XMCD related to the atomic, electronic, and magnetic structures is not fully utilized due to the lack of reliable theoretical tools for spectral analysis. In this work, the first-principles configuration interaction (CI) calculations for X-ray absorption spectra developed by the author were extended for the calculation of XMCD, where the Zeeman energy was taken into the Hamiltonian of the CI to mimic magnetic polarization in the solid state. This technique was applied to interpret the L{sub 2,3} XMCD from 3d transition metal complex oxides, such as NiFe{sub 2}O{sub 4} and FeTiO{sub 3}. The experimental XMCD spectra were quantitatively reproduced using this method. The oxidation states as well as the magnetic ordering between transition metal ions on crystallographically different sites in NiFe{sub 2}O{sub 4} can be unambiguously determined. A first-principles analysis of XMCD in FeTiO{sub 3} revealed the presence of Fe{sup 3+} and Ti{sup 3+} ions, which indicates that the charge transfer from Fe to Ti ions occurs. The origin of magnetic polarization of Ti ions in FeTiO{sub 3} was also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

PARSEC-SCALE FARADAY ROTATION MEASURES FROM GENERAL RELATIVISTIC MAGNETOHYDRODYNAMIC SIMULATIONS OF ACTIVE GALACTIC NUCLEUS JETS

It is now possible to compare global three-dimensional general relativistic magnetohydrodynamic (GRMHD) jet formation simulations directly to multi-wavelength polarized VLBI observations of the pc-scale structure of active galactic nucleus (AGN) jets. Unlike the jet emission, which requires post hoc modeling of the nonthermal electrons, the Faraday rotation measures (RMs) depend primarily upon simulated quantities and thus provide a direct way to confront simulations with observations. We compute RM distributions of a three-dimensional global GRMHD jet formation simulation, extrapolated in a self-consistent manner to {approx}10 pc scales, and explore the dependence upon model and observational parameters, emphasizing the signatures of structures generic to the theory of MHD jets. With typical parameters, we find that it is possible to reproduce the observed magnitudes and many of the structures found in AGN jet RMs, including the presence of transverse RM gradients. In our simulations, the RMs are generated in the circum-jet material, hydrodynamically a smooth extension of the jet itself, containing ordered toroidally dominated magnetic fields. This results in a particular bilateral morphology that is unlikely to arise due to Faraday rotation in distant foreground clouds. However, critical to efforts to probe the Faraday screen will be resolving the transverse jet structure. Therefore, the RMs of radio cores may not be reliable indicators of the properties of the rotating medium. Finally, we are able to constrain the particle content of the jet, finding that at pc scales AGN jets are electromagnetically dominated, with roughly 2% of the comoving energy in nonthermal leptons and much less in baryons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Open Circuit Switch Fault Management Method of a Multi-Phase Synchronous Buck Converter for EV Charging Application

Multi-phase synchronous buck converter (MSBC) is becoming popular for the electric vehicle (EV) charging application because of its higher efficiency, smaller passive component sizes, bidirectional power flow, and output current ripple reduction through interleaving. This converter also provides higher reliability than the traditional single phase converter since its modular structure enables fault tolerant operation. Fault management in the converter requires the detection of switch fault, shut down of the faulty phase, and reconfiguration of the PWM signals for the healthy phases to avoid circulating current and high output current ripple. In addition, it is desirable that the fault management method can be implemented using the micro-controller unit (MCU) or digital signal processor (DSP), which are widely used to control power converters. This paper presents a fault management method for detecting switch faults and reconfiguring healthy phases using a DSP. The method is validated through simulations and experiments using a commercial off-the-shelf power stack.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Weibull and Bootstrap-Based Data-Analytics Framework for Fatigue Life Prognosis of the Pressurized Water Nuclear Reactor Component Under Harsh Reactor Coolant Environment

In general, the fatigue life of a safety critical pressure component is estimated using best-fit fatigue life curves (S-N curves). These curves are estimated based on underlying in-air condition fatigue test data. The best-fitting approach requires a large safety factor to accommodate the uncertainty associated with large scatter in fatigue test data. In addition to this safety factor, reactor component fatigue life prognostics requires an additional correction factor that in general is also estimated deterministically. This additional factor known as the environmental correction factor F en is to cater the effect of the harsh coolant environment that severely reduces the life of these components. The deterministic F en factor may also lead to further conservative estimation of fatigue life leading to unnecessary early retirement of costly reactor components. To address the above-mentioned issues, we propose a data-analytics framework which uses Weibull and Bootstrap probabilistic modeling techniques for explicitly quantifying the uncertainty/scatter associated with fatigue life rather than estimating the lives based on a best-fit based deterministic approach. We assume the proposed probabilistic approach would provide the first hand information for assessing the maximum and minimum effects of pressurized water reactor water on the reactor component. In the discussed approach, in addition to the probabilistic fatigue curves, we suggest using a probabilistic environment correction factor F en . Here, we assume the probabilistic fatigue curve and F en would capture the S-N data scatter associated with the bulk effect of material grades, surface finish, strain rate, etc. on the material/component fatigue life.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2012

Stability of CIGS Solar Cells and Component Materials Evaluated by a Step-Stress Accelerated Degradation Test Method: Preprint

A step-stress accelerated degradation testing (SSADT) method was employed for the first time to evaluate the stability of CuInGaSe2 (CIGS) solar cells and device component materials in four Al-framed test structures encapsulated with an edge sealant and three kinds of backsheet or moisture barrier film for moisture ingress control. The SSADT exposure used a 15 degrees C and then a 15% relativehumidity (RH) increment step, beginning from 40 degrees C/40%RH (T/RH = 40/40) to 85 degrees C/70%RH (85/70) as of the moment. The voluminous data acquired and processed as of total DH = 3956 h with 85/70 = 704 h produced the following results. The best CIGS solar cells in sample Set-1 with a moisture-permeable TPT backsheet showed essentially identical I-V degradation trend regardless of theAl-doped ZnO (AZO) layer thickness ranging from standard 0.12 um to 0.50 um on the cells. No clear 'stepwise' feature in the I-V parameter degradation curves corresponding to the SSADT T/RH/time profile was observed. Irregularity in I-V performance degradation pattern was observed with some cells showing early degradation at low T/RH < 55/55 and some showing large Voc, FF, and efficiency degradation due to increased series Rs (ohm-cm2) at T/RH = 70/70. Results of (electrochemical) impedance spectroscopy (ECIS) analysis indicate degradation of the CIGS solar cells corresponded to increased series resistance Rs (ohm) and degraded parallel (minority carrier diffusion/recombination) resistance Rp, capacitance C, overall time constant Rp*C, and 'capacitor quality' factor (CPE-P), whic were related to the cells' p-n junction properties. Heating at 85/70 appeared to benefit the CIGS solar cells as indicated by the largely recovered CPE-P factor. Device component materials, Mo on soda lime glass (Mo/SLG), bilayer ZnO (BZO), AlNi grid contact, and CdS/CIGS/Mo/SLG in test structures with TPT showed notable to significant degradation at T/RH = 70/70. At T/RH = 85/70, substantial blistering of BZO layers on CIGS cell pieces was observed that was not seen on BZO/glass, and a CdS/CIGS sample displayed a small darkening and then flaking feature. Additionally, standard AlNi grid contact was less stable than thin Ni grid contact at T/RH = 70/70. The edge sealant and moisture-blocking films were effective to block moisture ingress, as evidenced by the good stability of most CIGS solar cells and device components at T/RH = 85/70 for 704 h, and by preservation of the initial blue color on the RH indicator strips. The SSADT experiment is ongoing to be completed at T/RH = 85/85.

14 SOLAR ENERGY↗
DOE OSTI2017

Theory of the hyperfine structure of the S states of muonic tritium

The hyperfine structure of the energy spectrum of the S levels of muonic tritium has been calculated using the quasi-potential method in quantum electrodynamics (QED). The α{sup 5}- and α{sup 6}-order effects on the polarization of vacuum, the structure and recoil of the nucleus, and relativistic corrections have been taken into account. The obtained numerical values of hyperfine splittings of 239.819 meV (1S state) and 29.965 meV (2S state) can be treated as reliable estimates for comparing with future experimental data of the CREMA collaboration, and hyperfine structure interval Δ{sub 12} = 8ΔE{sup hfs} (2S)–ΔE{sup hfs} (1S) =–0.100 meV can be used for verifying the QED predictions. The resultant precision values of hyperfine splitting are also important for calculating the rates of formation of (μ dt) mesomolecules in muonic catalysis reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Physical response of gold nanoparticles to single self-ion bombardment

The reliability of nanomaterials depends on maintaining their specific sizes and structures. However, the stability of many nanomaterials in radiation environments remains uncertain due to the lack of a fully developed fundamental understanding of the radiation response on the nanoscale. To provide an insight into the dynamic aspects of single ion effects in nanomaterials, gold nanoparticles (NPs) with nominal diameters of 5, 20, and 60 nm were subjected to self-ion irradiation at energies of 46 keV, 2.8 MeV, and 10 MeV in situ inside of a transmission electron microscope. Ion interactions created a variety of far-from-equilibrium structures including small (~1 nm) sputtered nanoclusters from the parent NPs of all sizes. Single ions created surface bumps and elongated nanofilaments in the 60 nm NPs. As a result, similar shape changes were observed in the 20 nm nanoparticles, while the 5 nm nanoparticles were transiently melted or explosively broken apart.

77 NANOSCIENCE AND NANOTECHNOLOGY↗