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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Global ion heating/transport during merging spherical tokamak formation

Here we report global ion heating/transport characteristics of magnetic reconnection during merging spherical tokamak formation experiment on TS-6 (TS-3U). Using the 96CH/320CH ultra high resolution ion Doppler tomography diagnostics, the full- 2 D imaging measurement clearly revealed that magnetic reconnection initially forms localized hot spots in the downstream region of outflow jet with inboard/outboard asymmetry (more deposition in the high field side) but the continuous accumulation of the heating coupled with transport process expands the high temperature region globally and forms characteristic poloidally ring-like structure aligned with field lines. The dynamic ion heating/transport process is also affected by the polarity of toroidal field and poloidally tilted/rotating global structure has experimentally been found both during and after merging. The characteristic poloidal asymmetry gets flipped when toroidal field direction is reversed and it was found that higher temperature appears in the positive potential side, which is opposite to the conventional understanding/prediction of guide field reconnection. Through the parallel acceleration process coupled with global heat transport, poloidally asymmetric non-classical feature has experimentally been found for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electronic and Thermal Properties of the Cation Substitution-Derived Quaternary Chalcogenide CuInSnSe 4

Quaternary chalcogenides continue to be of interest for a variety of technological applications, with physical properties stemming from their structural complexity and stoichiometric variation. In certain structure types, partial vacancies on specific lattice positions present an opportunity to investigate electrical and thermal properties in light of these lattice defects. In this work, we investigated the structural, thermal, and electronic properties of CuInSnSe 4 , a material that belongs to a relatively unexplored class of quaternary chalcogenides with a defect adamantine crystal structure. First-principles calculations together with experimental measurements revealed a chalcopyrite-like structure with inherent vacancies and characteristic s–p and p–d orbital hybridizations in the electronic structure of the material. Cation disorder and lattice anharmonicity result in very low thermal conductivity with values significantly lower than those for related compositions. In conclusion, this work reveals the fundamental physical properties of a previously uninvestigated quaternary chalcogenide and may aid investigations of similar as well as other quaternary chalcogenide compositions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nanoscale serration characteristics of additively manufactured superalloys

Structural elements made of nickel-based superalloys usually operate at high temperatures. Many surface failure mechanisms such as creep, fatigue, fretting fatigue, corrosion, and stress corrosion cracking start from the surface. Thus, studying the surface mechanical properties and deformation behavior of materials is vital in order to draw a correlation between the surface properties and failures. Herein, a nanoindentation technique was implemented to characterize surface properties of a widely used additively manufactured (AM) superalloy, i.e., Inconel 625. The specimens were tested in a range of temperatures in a vacuum chamber. Serrated plastic flow characterized by pop-in events during nanoindentation, known as Portevin-Le Chatelier (PLC) effect, was observed in all three tested elevated temperatures. This phenomenon depicts itself as bursts of plasticity in the loading section of the load-displacement curves. These bursts were studied comprehensively to explore incipient plasticity. Hertzian contact mechanics were implemented to extract the maximum shear stress beneath the indenter from the pop-in loads. The results show that the initial pop-in load increases as the temperature increases. The average initial pop-in load increases by almost four times from 300 °C to 650 °C. This was attributed to the formation of strengthening precipitates. The average size of the serrations and the magnitude of dislocation nucleation increase from 300 °C to 500 °C and decrease from 500 °C to 650 °C. Finally, the serrations are attributed to the dislocation generation and movement as well as their interaction with the solute atoms and precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational Modeling of Graphite Degradation due to Molten Salt Infiltration and Wear

Molten-salt reactors (MSRs) represent a promising next-generation reactor design, with graphite serving as a moderator and/or reflector in several designs. However, due to limited experimental data and operational experience, a technical understanding of the structural integrity of graphite in molten salt environments remains incomplete. This report presents a modeling-based evaluation of graphite degradation in MSR environments, focusing on the effects of salt infiltration in fuel salt-based designs and surface wear in pebble bed reactor designs. The objective of this study is to enhance understanding of the structural integrity challenges posed by these degradation mechanisms and to provide a framework for assessing graphite behavior in MSRs. The first part of the report investigates the phenomenon of molten salt infiltration into graphite. This infiltration occurs when molten salt permeates the interconnected pore structure of the graphite moderator, driven by factors such as pressure differentials and the physical properties of both the salt and graphite. The infiltration process is influenced by characteristics of the pore structure, viscosity of the molten salt, and the interfacial energies between the graphite, salt, and the atmosphere within the graphite pore. Utilizing a coupled multiphysics modeling approach with Grizzly software, the study evaluates the stress induced by internal heat sources due to infiltration, which can lead to structural concerns. This evaluation is crucial for understanding how infiltration affects the mechanical integrity of graphite components in MSRs. The study considers the Molten-Salt Reactor Experiment (MSRE) graphite stringer geometry due to the availability of relevant data. Through detailed finite element analysis, the study examines stress distributions at varying infiltration percentages, revealing that stress levels increase with higher amounts of infiltration. Rare-event simulations, using the parallel subset simulation (PSS) framework, further quantify the failure probabilities under input uncertainties, with a user-specified failure metric. The PSS framework also identifies critical input parameters that significantly affect the stress values, including infiltration amount, thermal conductivity, and power density. Additionally, considering realistic reactor scenarios, the analysis was performed to account for the combined effects of radiation and infiltration, and modeling strategies on how to analyze new reactor designs or new graphite grades are discussed. The second part of the report focuses on wear mechanisms in pebble bed-based MSRs. As graphite fuel pebbles interact with the graphite reflector block, wear can result in material loss and the formation of surface defects, which may act as stress concentrators. A similar multiphysics modeling framework is employed to assess the impact of wear on the structural integrity of graphite components. This study considers a generic fluoride-cooled high-temperature reactor (gFHR) design due to the availability of comprehensive data. Worst-case scenario dimensions of the reflector blocks were analyzed under thermal and radiation conditions. Subsequently, wear in the form of idealized pits and grooves is modeled on the inner surface of the graphite block, with the maximum stress from previous simulations. The simulations show that groove-type defects are more detrimental than pits, leading to higher stress concentrations. Considering worst-case simulation scenarios and experimental wear rates, it was determined that the formation of a surface defect critical enough to affect the stress may not be possible in a gFHR design. Overall, the findings of this research contribute to the development of robust modeling tools for predicting graphite behavior under various operational conditions in MSRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Altered cortical thickness-based structural covariance networks in type 2 diabetes mellitus

Cognitive impairment is a common complication of type 2 diabetes mellitus (T2DM), and early cognitive dysfunction may be associated with abnormal changes in the cerebral cortex. This retrospective study aimed to investigate the cortical thickness-based structural topological network changes in T2DM patients without mild cognitive impairment (MCI). Fifty-six T2DM patients and 59 healthy controls underwent neuropsychological assessments and sagittal 3-dimensional T1-weighted structural magnetic resonance imaging. Then, we combined cortical thickness-based assessments with graph theoretical analysis to explore the abnormalities in structural covariance networks in T2DM patients. Correlation analyses were performed to investigate the relationship between the altered topological parameters and cognitive/clinical variables. T2DM patients exhibited significantly lower clustering coefficient (C) and local efficiency (Elocal) values and showed nodal property disorders in the occipital cortical, inferior temporal, and inferior frontal regions, the precuneus, and the precentral and insular gyri. Moreover, the structural topological network changes in multiple nodes were correlated with the findings of neuropsychological tests in T2DM patients. Thus, while T2DM patients without MCI showed a relatively normal global network, the local topological organization of the structural network was disordered. Moreover, the impaired ventral visual pathway may be involved in the neural mechanism of visual cognitive impairment in T2DM patients. This study enriched the characteristics of gray matter structure changes in early cognitive dysfunction in T2DM patients.

Huang, Yang↗
DOE OSTI2026

Complex and Unusual Excited-State Relaxation Dynamics of 9,9′-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations

Design of novel photochemical molecular motors often requires molecular building blocks that exhibit rather unusual photoactivity, for which conventional analyses of spectroscopic data can lead to conflicting interpretations. We here systematically investigated the excited-state relaxation dynamics of one such molecule, 9,9′-bifluorenylidene (BF), through comprehensive and complementary integration of ultrafast transient absorption (TA) and femtosecond stimulated Raman (FSRS) spectroscopies and first-principles mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT). TA and FSRS identified two sequentially formed transients following photoexcitation. The decay kinetics of the two intermediates differ in response to excitation wavelengths and the viscosity/polarity of solvents. MRSF-TDDFT calculations reveal a direct, barrierless internal-conversion pathway from the bright Franck−Condon state to a dark S1 minimum, where the excited-state population is transiently trapped, accounting for the first transient species observed in spectroscopic experiments. Further tracking down along the PES with MRSF-TDDFT mapped out two nonradiative relaxation pathways via conical intersections that connect the dark S 1 state to three configurations in the ground-state manifolds, within which a ring structure with a C8−C8′ bond and the vibrationally excited ground-state BF were identified from spectroscopic and kinetic data. The complexity of relaxation kinetics was attributed to the flexible torsional and twisting motions about the C9−C9′ bridge bond enabled by the diradical character of the S 1 state. These findings clarify unusual photoactive relaxation dynamics stemming from a novel correlation between structural flexibility and shifting electronic characteristics, and they demonstrate the importance of integrating spectroscopic and advanced electronic structure calculation studies for judicious clarification of complex, competing relaxation pathways of excited states.

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

Attosecond spectroscopy of size-resolved water clusters

Electron dynamics in water are of fundamental importance for a broad range of phenomena, but their real-time study faces numerous conceptual and methodological challenges. Here, in this paper, we introduce attosecond size-resolved cluster spectroscopy and build up a molecular-level understanding of the attosecond electron dynamics in water. We measure the effect that the addition of single water molecules has on the photoionization time delays of water clusters. We find a continuous increase of the delay for clusters containing up to four to five molecules and little change towards larger clusters. We show that these delays are proportional to the spatial extension of the created electron hole, which first increases with cluster size and then partially localizes through the onset of structural disorder that is characteristic of large clusters and bulk liquid water. These results indicate a previously unknown sensitivity of photoionization delays to electron-hole delocalization and indicate a direct link between electronic structure and attosecond photoionization dynamics. Our results offer new perspectives for studying electron-hole delocalization and its attosecond dynamics.

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

Microemulsions in the driven Widom-Rowlinson lattice gas

An investigation of the two-dimensional Widom-Rowlinson lattice gas under an applied drive uncovered a remarkable nonequilibrium steady state in which uniform stripes (reminiscent of an equilibrium lamellar phase) form perpendicular to the drive direction [R. Dickman and R. K. P. Zia, Phys. Rev. E 97, 062126 (2018)]. Here we study this model at low particle densities in two and three dimensions, where we find a disordered phase with a characteristic length scale (a “microemulsion”) along the drive direction. Further we develop a continuum theory of this disordered phase to derive a coarse-grained field-theoretic action for the nonequilibrium dynamics. The action has the form of two coupled driven diffusive systems with different characteristic velocities, generated by an interplay between the particle repulsion and the drive. We then show how fluctuation corrections in the field theory may generate the characteristic features of the microemulsion phase, including a peak in the static structure factor corresponding to the characteristic length scale. This work lays the foundation for understanding the stripe phenomenon more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Reversible Binding Interfaces Made of Microstructured Polymer Brushes

The polymer brush architecture of the end-tethered polymer molecules is one of the most widely used efficient methods to regulate interfacial interactions in colloidal systems found in live matter and manufactured materials. Emerging applications of polymer brush structures require solutions to new tasks in the control of interfacial interactions. The rapid development of live cell manufacturing relies on scalable and efficient cell harvesting methods. Stimuli-responsive surfaces made of surface-grafted poly(N-isopropylacrylamide) (PNIPAM) can bind and detach the adherent cell upon changes in temperature and have been used for cell growth and harvesting. The applications are limited by the requirement to satisfy a range of PNIPAM coating characteristics that depend on the dimensions of the integrin complex in the cell membrane and the basal surface. The analysis of the microstructured surfaces, when adhesive and disjoining functions of the microdomains are decoupled, shows that many limitations of PNIPAM one-component coatings can be avoided by using a much broader range of structural characteristics of the microstructured interfaces composed of alternating disjoining PNIPAM domains and adhesive polymeric domains with cell-affinity functional groups. Temperature-controlled reversible adhesion to such microstructured interfaces is studied here experimentally with model systems of solid spherical particles and by employing simulations for solid and soft membranes interacting with the microstructured surfaces to mimic interactions with soft and solid disk-like particles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Various Low-Symmetry Phases in High- χ and Conformationally Asymmetric PDMS- b -PTFEA Copolymers

Since the discovery of the Frank–Kasper (FK) phase a decade ago, single-component block copolymer systems have offered unique opportunities to explore the structural and phase-transition properties of topologically close-packed FK phases composed of point-particle motifs. Here, we present the formation of complex low-symmetry phases and their thermodynamic stability using high-χ and high-ε linear diblock copolymers, where χ and ε are the Flory–Huggins interaction parameter and conformational asymmetry between the two blocks, respectively. In this work, a series of polydimethylsiloxane-b-poly(2,2,2-trifluoroethyl acrylate) (PDMS-b-PTFEA) copolymers are prepared by tuning the volume fraction ($f_{\text{PTFEA}}$) of a minor PTFEA block. The packing structures of PDMS-b-PTFEAs are mapped in the space of temperature versus $f_{\text{PTFEA}}$ using X-ray scattering measurements. In addition to the packing structures reported earlier, we identify another A15 phase at higher $f_{\text{PTFEA}}$ close to a hexagonally packed cylinder (HEX) phase and establish the phase sequence of HEX–A15–σ–C14–BCC with decreasing $f_{\text{PTFEA}}$. Theoretical calculation of relative free-energy densities confirms the experimental phase sequence of the composition-dependent sphere-packing structures. Interestingly, the domain sizes of three-dimensional (3D) sphere-packing structures are nearly temperature-invariant compared to that of a two-dimensional HEX structure, and we attribute this dimensional stability to the strong enthalpic effects in the formation of 3D packing structures and the geometrical characteristics of spherical domains. Our results demonstrate that the interaction parameter χ, together with the known role of conformational asymmetry ε, serves as the primary thermodynamic parameter for selecting and stabilizing various low-symmetry packing structures in sphere-forming linear diblock copolymer systems.

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

High-performance permanent-magnet materials based on CeFe 12

We perform first-principles calculations on the Mo/Zr-alloyed ThMn 12 -structure prototype CeFe 12 to explore its electronic and magnetic properties and potential for permanent magnet applications. A recent experiment has shown that the Mo/Zr-alloyed CeFe 12 phase with the symmetry 𝐼⁢4/𝑚⁢𝑚⁢𝑚 can be stabilized in bulk. It encourages an investigation into the intrinsic magnetic characteristics of the base structure CeFe 12 and the effect of transition metal alloying in it. Our calculations reveal that the base structure prototype CeFe 12 in its tetragonal phase exhibits uniaxial magnetic anisotropy with a magnetic anisotropy energy (𝐾 1 ) ∼ 1 MJ/m −3 and a substantial magnetic moment of ∼ 1.8T, showing its promise as a permanent magnet. The introduction of the stabilizing transition metals Zr, Mo, and W reduces these values but still keeps the materials very promising. Notably, when 50% of Ce is substituted by Sm in Mo-alloyed CeFe 12 , the 𝐾 1 is significantly enhanced, accompanied by a fairly decent magnetic moment of ∼ 1.2T. These findings establish this alloy as a strong candidate for high-performance permanent magnet applications. In conclusion, this study emphasizes the importance of strategic element substitution and site selection in transition metal-alloyed CeFe 12 to achieve both structural stability and remarkable magnetic properties.

Density of states↗
DOE OSTI2020

Carbon quantum dots interfacial modified graphene/silicon Schottky barrier solar cell

The two-dimensional thin film, as an effective interface modification layer to improve the power conversion efficiency (PCE) of graphene/silicon (Gr/Si) heterojunction solar cells has attracted extensive attention recently. However, the complicated manufacturing process and specialized equipment requirements impede its broad application. Herein, carbon quantum dots (CQDs) fabricated under the mild reaction condition was first time used to modify Gr/Si devices interface structure. The effects of CQDs size distributions and coating thickness on J-V characteristics and the energy band structure of Gr/CQDs/Si solar cells were systematically analyzed. The findings indicate that the PCE of resulting Gr/CQDs/Si solar cells could reach 9.97% when the thickness and sizes of CQDs interlayer are ~26 nm and 4–7 nm, without any chemical doping, which is 6.8-times PCE than that of virgin Gr/Si solar cells. The CQDs interlayer serves as both an electron blocking layer and hole transport layer to reduce the carrier recombination, leading to a lower reverse saturation current as well as a larger VOC then improved the device performance. The enhanced PCE shows that the CQDs species have the potential applications in a cost-effective photovoltaic device.

14 SOLAR ENERGY↗
DOE OSTI2025

Progress in pedestal and edge physics: Chapter 3 of the special issue: on the path to tokamak burning plasma operation

This paper describes the extensive progress that has been made in the understanding of tokamak pedestal physics since the 2007 publication of ‘Progress in the ITER Physics Basis’ (Ikeda 2007 Nucl. Fusion 47 E01–S500). It serves as Chapter 3 of the 2025 Nuclear Fusion Special Issue titled ‘On the Path to Tokamak Burning Plasma Operation’ (Campbell et al 2025 Nucl. Fusion ). This review was compiled by the pedestal and edge physics (PEP) community affiliated with the International Tokamak Physics Activity organization. It attempts to collect in one place citations to the majority of published literature on the pedestal physics topics that will be most important for the operation of a future power producing burning plasma tokamak. These include citations to publications describing the physics of the pedestal plasmas in many operating tokamaks worldwide and the pedestal physics projections for several near-term future devices including ITER. Descriptions of experimental results, interpretive modeling and predictive extrapolations are integrated together and comprehensive references are provided. This review is organized around four primary technical sections, viz.: pedestal structure, edge localized mode (ELM) characteristics, ELM control and regimes without large ELMs. Key results from many of the references are described briefly and set into the tokamak burning plasma power plant context. In addition, different perspectives on pedestal physics topics that are currently under debate within the community are also described, to provide guidance on needs for future research. Finally, attempts are made to describe conclusions from all of this progress consistent with discussions by the pedestal physics community at this time. The goal of this review is to provide a useful reference document for pedestal physics researchers going forward toward operation of a burning tokamak fusion plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Well–based monitoring of CO 2 geological sequestration operations in saline aquifers: Critical insights into key questions

Geological carbon sequestration in saline aquifers is one of the most promising strategies to help mitigate emissions of CO 2 to the atmosphere. Significant challenges in ensuring the security of the sequestration process rest in the evolution and expansion of the CO 2 plume in the subsurface. The ability to track the movement of the injected CO 2 poses another challenge. Critical questions related to the integrity of the sequestration operations in saline aquifers relate to plume characteristics that can we monitor using well-based variables. We addressed this and related questions using an integrated modeling framework through a numerical investigation of carbon sequestration in saline aquifers during long-term and post-injection periods. This modeling paradigm incorporates the effect of structural, geological, and petrophysical characteristics. That way, we can account for critical physicochemical processes, rock-fluid interactions, and lithology dependencies. The well fluid variables investigated include fluid composition, pH, fluid density, and ion activity. We learned that fluid property analytics and diagnostics can be powerful tools to estimate the movement of CO 2 and its storage in different trapping mechanisms. These analytics can help optimize operational aspects and simplify reservoir-scale models while still reflecting the complex nature of the CO 2 interactions underground and offering insights into plume evolution.

58 GEOSCIENCES↗
DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗
DOE OSTI2020

Development of the MPACT 69-group Library for Magnox Reactor Analysis using CASL VERA

The Consortium for Advanced Simulation of Light Water Reactors (CASL) has developed the CASL toolset, Virtual Environment for Reactor Analysis (VERA), for pressurized water reactor (PWR) analysis. Recently the CASL VERA was improved for Magnox reactor analysis, which required the development of a new cross section library and new geometrical and thermal feedback capabilities for graphite-moderated Magnoxreactors. The MPACT neutronics module of the CASL core simulator is a 3D whole core transport code, which requires a new cross section library with a different energy group structure due to the different neutronic characteristics of Magnox compared with PWR. A new 69-group structure was developed based on the MPACT 51-group structure to have more thermal energy groups and to be a subset of the SCALE 252-group structure. The ENDF/B-VII.1 MPACT 69-group library was developed for Magnox reactor analysis using the SCALE/AMPX and VERA-XSTools for which a super-homogenization method was applied, and transport cross sections were generated for graphite using a neutron leakage conservation method. Benchmark results show that new MPACT 69-group library works reasonably well for Magnox reactor analysis.

Kim, Kang Seog↗