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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Generation of strong fields with subcritical density plasmas to study the phase transitions of magnetized warm dense matter

Warm dense matter (WDM) is a regime where Fermi degenerate electrons play an important role in the macroscopic properties of a material. Recent experiments have brought us closer to understanding unmagnetized processes in WDM, but magnetized WDM remains unexplored because kilotesla magnetic fields are required. Although there are examples of field compression generating such fields by imploding pre-magnetized targets, these existing methods give no independent control over the parameters of the magnetized plasma and result in limited laser access for sample creation and diagnosis. In this paper, numerical simulations show that kilotesla magnetic fields can be obtained by shining laser beams onto the inner surface of a cylindrical target, rather than on the outer surface. This approach relies on field compression by a low-density, high-temperature plasma, rather than a high-density, low-temperature plasma, used in the more conventional approach. With this novel configuration, the region of peak magnetic field is mostly free of plasma, hence, other beams can reach a sample placed in the region of the peak field to form WDM and diagnose it.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Floquet Spin Splitting and Spin Generation in Antiferromagnets

In antiferromagnetic spintronics, accessing the spin degrees of freedom is essential for generating spin currents and manipulating magnetic order, which generally requires lifting spin degeneracy. This is typically achieved through relativistic spin-orbit coupling or nonrelativistic spin splitting in altermagnets. Here, we propose an alternative approach: a dynamical spin splitting induced by an optical field in antiferromagnets. By coupling the driven system to a thermal bath, we demonstrate the emergence of steady-state pure spin currents as well as linear-response longitudinal and transverse spin currents. Crucially, thermal bath engineering enables a nonrelativistic Edelstein effect—the generation of a net spin accumulation—without relying on spin-orbit coupling. Furthermore, our results provide a broadly applicable and experimentally tunable route to control spins in antiferromagnets, offering new opportunities for spin generation and manipulation in antiferromagnetic spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hydrocarboxylation of C=C Bonds in Polycyclooctene: Progress Toward Valorization of Waste Polyolefins

Upcycling of waste polyolefins into higher-value functional polymers through chemical functionalization is a promising strategy to recover value and minimize their environmental impact. We report the hydrocarboxylation of polycyclooctene as a model for accessing ethylene acrylic acid copolymers (EAA) from waste polyethylene. The effects of various process parameters on the hydrocarboxylation were investigated. The relationship between carboxylic acid concentration and material properties, including crystallinity, melting temperature, glass transition temperature, adhesive properties, and wettability, was studied in comparison to an unfunctionalized polyethylene. Among the catalysts evaluated, Co 2 (CO) 8 exhibited relatively slow kinetics toward the hydrocarboxylation and was not compatible with 2,6-di-tert-butyl hydroxytoluene, a common additive present in commercial polyolefins. PdCl 2 (PPh 3 ) 2 exhibited a higher reactivity toward the hydrocarboxylation, though polymer gelation was observed with extended reaction times or high catalyst loadings. Carboxylic acid incorporation into the polymer was readily controlled by varying the reaction time. Altogether, the resultant COOH-functionalized polyolefins possessed properties analogous to commercial EAA.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials

Supported metallic nanoparticles play a central role in catalysis. However, predictive modeling is particularly challenging due to the structural and dynamic complexity of the nanoparticle and its interface with the support, given that the sizes of interest are often well beyond those accessible via traditional ab initio methods. With recent advances in machine learning, it is now feasible to perform MD simulations with potentials retaining near-density-functional theory (DFT) accuracy, which can elucidate the growth and relaxation of supported metal nanoparticles, as well as reactions on those catalysts, at temperatures and time scales approaching those relevant to experiments. Furthermore, the surfaces of the support materials can also be modeled realistically through simulated annealing to include effects such as defects and amorphous structures. We study the adsorption of fluorine atoms on ceria and silica supported palladium nanoparticles using machine learning potential trained by DFT data using the DeePMD framework. We show defects on ceria and Pd/ceria interfaces are crucial for the initial adsorption of fluorine, while the interplay between Pd and ceria and the reverse oxygen migration from ceria to Pd control spillover of fluorine from Pd to ceria at later stages. In contrast, silica supports do not induce fluorine spillover from Pd particles.

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

Experimental realization of classical Z 2 spin liquids in a programmable quantum device

We build and probe a Z 2 spin liquid in a programmable quantum device, the D-Wave DW-2000Q. Specifically, we observe the classical eight-vertex and six-vertex (spin ice) states and transitions between them. To realize this state of matter, we design a Hamiltonian with combinatorial gauge symmetry using only pairwise-qubit interactions and a transverse field, i.e., interactions which are accessible in this quantum device. The combinatorial gauge symmetry remains exact along the full quantum annealing path, landing the system onto the classical eight-vertex model at the endpoint of the path. The output configurations from the device allow us to directly observe the loop structure of the classical model. Moreover, we deform the Hamiltonian so as to vary the weights of the eight vertices and show that we can selectively attain the classical six-vertex (ice) model, or drive the system into a ferromagnetic state. Additionally, we present studies of the classical phase diagram of the system as a function of the eight-vertex deformations and effective temperature, which we control by varying the relative strengths of the programmable couplings, and we show that the experimental results are consistent with theoretical analysis. Finally, we identify additional capabilities that, if added to these devices, would allow us to realize Z 2 quantum spin liquids on which to build topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Digital Twin for Hydropower System Object Modeling: Alder Dam (FY2023)

Hydropower is the world's largest source of renewable electricity, and hydropower plants are distributed all over the world. Typical major components of a hydropower plant are the governor, excitation, generator, thrust bearing, hydraulic turbine, transformer, the main lead, metering and control, tailwater depression, and dissolved oxygen. For each component, various measures are taken. The measurements are acquired by various heterogeneous systems, including standalone sensors, programmable logic controllers (PLC), Supervisory control and data acquisition (SCADA), Internet of Things (IoT), and data acquisition and integration platforms such as OSI/PI. The measured data are often archived within the plant by a data management platform, and many institutions have cloud-based archive systems, such as Hydropower Research Institution (HRI), U.S. Army Corps of Engineers (USACE), and Columbia River Data Access in Real Time (DART). Object Modeling is a general framework for designing information systems. It focuses on objects, the actions they perform, and the messages they send to one another to cause those actions to be taken. The major differences among object modeling, network modeling, data modeling, and process modeling are that in the first we focus on the actions in response to information, objects which form the system, the actions they perform, and how they pass information to one another, while in the second we concentrate on where, when and how much information is moved, while in the third we focus on what information is moved and where it is moved, while in the last we focus on how it is moved and when it is moved. Object modeling was developed basically as a method to develop object-oriented systems and to support object-oriented programming. It describes the static structure of the system. The object Modeling Technique is easy to draw and use. That is why we choose object modeling to connect physical hydropower plants to Digital Twin. It recognizes the objects and the relationship between them. It identifies the attributes and functions of each class. Dynamic Modeling: It explains how objects respond to events. Functional Modeling indicates the processes executed in an object and how data changes when it moves to objects. It has been used in many applications like telecommunication, transportation, etc.

13 HYDRO ENERGY↗
DOE OSTI2020

Runaway electron beam dynamics at low plasma density in DIII-D: energy distribution, current profile, and internal instability

Parameters of the post-disruption runaway electron (RE) beam in the collisionless background plasma achieved after deuterium injection are investigated in DIII-D. The spatially resolved RE energy distribution function is measured for the first time during the RE plateau stage by inverting hard X-ray bremsstrahlung spectra. It has maximum energy up to 20 MeV and a non-monotonous feature at 5{6 MeV observed only in the core of the beam supporting the possibility of kinetic instabilities. The RE current profile is reconstructed for the first time using the spatially resolved RE energy distribution. It is found to be more peaked than the pre-disruption plasma current, with higher internal inductance, suggesting preferential formation of REs in the core plasma or potentially a radially inward motion of the REs. The accessed relatively low-current (180 kA) RE beam is found stable, likely due to its elevated q profile. From this base stable equilibrium, instability is accessed by ramping the solenoid current. Under a large applied accelerating loop voltage an internal kink mode is observed. The kink mode leads to sawtooth-like relaxation of the RE current profile, but drives no RE loss. Under conditions of a large decelerating voltage, chirping Alfvénic instabilities driven by REs during the RE plateau stage are observed for the first time. The low-frequency (0.1{7 MHz) Alfvénic instabilities, supposedly compressional Alfvén eigenmodes, are found to be correlated with a RE loss signal. Finally, this provides novel plasma conditions to study these instabilities and investigate opportunities to utilize them for RE control. Bifurcated electron cyclotron emission (ECE) spectrum is measured during the collisionless RE plateau, with a break point at ≈100 GHz suggesting resonant absorption of the ECE at low frequencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Intelligent Agents for the Optimization of Atomic Layer Deposition

Atomic layer deposition (ALD) is a highly controllable thin film synthesis approach with applications in computing, energy, and separations. The flexibility of ALD means that it can access a massive chemical catalogue; however, this chemical and process diversity results in significant challenges in determining processing parameters that result in stable and uniform film growth with minimal precursor consumption. In situ measurements of the ALD growth per cycle (GPC) can accelerate process development but it still requires expert intuition and time-consuming trial and error to identify acceptable processing parameters. This procedure is made more difficult by the presence of experimental noise in the GPC values and the complexity of ALD surface chemistries. Here, a need exists for efficient optimization approaches capable of autonomously determining processing conditions resulting in optimal ALD film growth. In this work, we present the development of three optimization strategies and compare their performance in optimizing four simulated ALD processes. Furthermore, the effect of noise in the GPC measurements on optimization convergence is studied.

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

Axon-like active signal transmission

Any electrical signal propagating in a metallic conductor loses amplitude due to the natural resistance of the metal. Compensating for such losses presently requires repeatedly breaking the conductor and interposing amplifiers that consume and regenerate the signal. This century-old primitive severely constrains the design and performance of modern interconnect-dense chips. Here we present a fundamentally different primitive based on semi-stable edge of chaos (EOC), a long-theorized but experimentally elusive regime that underlies active (self-amplifying) transmission in biological axons. By electrically accessing the spin crossover in LaCoO 3 , we isolate semi-stable EOC, characterized by small-signal negative resistance and amplification of perturbations. In a metallic line atop a medium biased at EOC, a signal input at one end exits the other end amplified, without passing through a separate amplifying component. While superficially resembling superconductivity, active transmission offers controllably amplified time-varying small-signal propagation at normal temperature and pressure, but requires an electrically energized EOC medium. Operando thermal mapping reveals the mechanism of amplification—bias energy of the EOC medium, instead of fully dissipating as heat, is partly used to amplify signals in the metallic line, thereby enabling spatially continuous active transmission, which could transform the design and performance of complex electronic chips.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Towards Spatial Control of Reaction Selectivity on Photocatalysts using Area Selective Atomic Layer Deposition on Model Dual Site Electrocatalyst Platform

Photocatalytic water splitting is a promising route to low-cost H2; however, this approach is currently limited by solar-to-hydrogen (STH) conversion efficiencies in the sub-10% range. Z-scheme water splitting, in which H2 and O2 evolving particles are operated in separate compartments and electronically coupled by a soluble redox mediator, offers improvements in STH efficiency but introduces high rates of undesired side and back reactions. Nanoscopic oxide coatings (e.g., CrOx, and SiOx) have previously been used to selectively block undesired reactants from reaching active sites; however, a coating encapsulating the entire photocatalyst particle limits activity as the particle can no longer facilitate both half reactions. In contrast to photodeposition, which may produce non-uniform overlayers due to the difficulty of controlling local electrochemical reactivity on the surface, area-selective atomic layer deposition (AS-ALD) can be used to deposit conformal ultrathin oxide coatings while preserving access to non-growth areas of a substrate surface. To develop this technique for Z-scheme photocatalysts, we performed AS-ALD of TiO2 on a dual site planar electrocatalyst based on interdigitated arrays of Pt and Au. Self-assembled monolayers of 1-octadecanethiol (ODT) were used to block growth on the Au array, resulting in a patterned surface in which only the Pt sites were encapsulated with TiO2. These electrocatalysts demonstrated localized reaction selectivity for hydrogen evolution reaction (HER) over the TiO2/Pt sites, while the uncoated Au sites retained activity towards Fe(II)/Fe(III) redox (FeRR). Under independent potential control, these microelectrodes showed that selectively deposited TiO2 coatings can suppress the rate of back reactions on neighboring active sites by an order of magnitude compared to uncoated control samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

The Life Cycle Application of Intelligent Software Modeling for the First Materials Science Research Rack

Marshall Space Flight Center (MSFC) has been funding development of intelligent software models to benefit payload ground operations for nearly a decade. Experience gained from simulator development and real-time monitoring and control is being applied to engineering design, testing, and operation of the First Material Science Research Rack (MSRR-1). MSRR-1 is the first rack in a suite of three racks comprising the Materials Science Research Facility (MSRF) which will operate on the International Space Station (ISS). The MSRF will accommodate advanced microgravity investigations in areas such as the fields of solidification of metals and alloys, thermo-physical properties of polymers, crystal growth studies of semiconductor materials, and research in ceramics and glasses. The MSRR-1 is a joint venture between NASA and the European Space Agency (ESA) to study the behavior of different materials during high temperature processing in a low gravity environment. The planned MSRR-1 mission duration is five (5) years on-orbit and the total design life is ten (IO) years. The MSRR-1 launch is scheduled on the third Utilization Flight (UF-3) to ISS, currently in February of 2003). The objective of MSRR-1 is to provide an early capability on the ISS to conduct material science, materials technology, and space product research investigations in microgravity. It will provide a modular, multi-user facility for microgravity research in materials crystal growth and solidification. An intelligent software model of MSRR-1 is under development and will serve multiple purposes to support the engineering analysis, testing, training, and operational phases of the MSRR-1 life cycle development. The G2 real-time expert system software environment developed by Gensym Corporation was selected as the intelligent system shell for this development work based on past experience gained and the effectiveness of the programming environment. Our approach of multi- uses of the simulation model and its intuitive graphics capabilities is providing a concurrent engineering environment for rapid prototyping and development. Operational schematics of the MSRR-1 electrical, thermal control, vacuum access, and gas supply systems, and furnace inserts are represented graphically in the environment. Logic to represent first order engineering calculations is coded into the knowledge base to simulate the operational behavior of the MSRR-1 systems. An example of engineering data provided includes electrical currents, voltages, operational power, temperatures, thermal fluid flow rates. pressures, and component status indications. These type of data are calculated and displayed at appropriate instrumentation points, and the schematics are animated to reflect the simulated operational status of the MSRR-1. The software control functions are also simulated to represent appropriate operational behavior based on automated control and response to commands received by the crew or ground controllers. The first benefit of this simulation environment is being realized in the high fidelity engineering analysis results from the electrical power system G2 model. Secondly, the MSRR-1 simulation model will be embedded with a hardware mock-up of the MSRR-1 to provide crew training on MSRR-1 integrated payload operations. G2 gateway code will output the simulated instrumentation values, termed as telemetry, in a flight-like data stream so that the crew has realistic and accurate simulated MSRR-1 data on the flight displays which will be designed for crew use. The simulation will also respond appropriately to crew or ground initiated commands, which will be part of normal facility operations. A third use of the G2 model is being planned; the MSRR-1 simulation will be integrated with additional software code as part of the test configuration of the primary onboard computer, or Master Controller, for MSRR-1. We will take advantage of the G2 capability to simulate the flight like data stream to test flight software responses and behavior. A fourth use of the G2 model will be to train the Ground Support Personnel that will monitor the MSRR-1 systems and payloads while they are operating aboard the ISS. The intuitive, schematic based environment will provide an excellent foundation for personnel to understand the integrated configuration and operation of the MSRR-1, and the anticipated telemetry feedback based on operational modes of the equipment. Expert monitoring features will be enhanced to provide a smart monitoring environment for the operators. These features include: (1) Animated, intuitive schematic-based displays which reflect telemetry values, (1) Real-time plotting of simulated or incoming sensor values, (3) High/Low exception monitoring for analog data, (4) Expected state monitoring for discrete data, (5) Data trending, (6) Automated malfunction procedure execution to diagnose problems, (7) Look ahead capability to planned MSRR-1 activities in the onboard timeline. And finally, the logic to calculate telemetry values will be deactivated, and the same environment will interface to the incoming data for the real-time telemetry stream to schematically represent the onboard hardware configuration. G2 will be the foundation for the real-time monitoring and control environment. In summary, our MSRR-1 simulation model spans many elements of the life cycle development of this project: Engineering Analysis, Test and Checkout, Training of Crew and Ground Personnel, and Real-time monitoring and control. By utilizing the unique features afforded by an expert system development environment, we have been able to synergize a powerful tool capable of addressing our project needs at every phase of project development.

Rice, Amanda↗
DOE OSTI2025

Chemical Activation of Frontal Ring-Opening Metathesis Polymerization

In this study, we present an innovative approach to frontal ring-opening metathesis polymerization (FROMP) through chemical activation. By locally concentrating Grubbs-type initiators, we accelerate exothermic polymerization at the activation site. Sufficient thermal energy initiates a polymerization front that travels through the remainder of the sample even with reduced initiator concentrations in the bulk resin. Initiation location and timing are controlled by adjusting the initiator reactivity, the properties of the transport solvent, and the air–resin interface. Our technique enables multipoint front activation, either through synchronized injection or by timing the relative reactivity of various initiators. This accessible method of chemical activation enables on-demand production of polymer and composite materials using only the thermal energy generated by the reaction, removing the need for external power sources and enabling deployment in remote or infrastructure-limited environments.

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

Pretreatment with Sodium Methyl Mercaptide Increases Carbohydrate Yield during Kraft Pulping

Kraft pulping is the predominant technology in the pulp and paper industry for removing lignin from wood carbohydrates to produce paper, board, packaging, tissue, and specialty cellulose. However, the kraft process is energy intensive and expensive, and its yield is limited by the degradation of carbohydrates. Pretreatment can increase carbohydrate yield by limiting degradation via primary peeling of reducing end groups. However, protection of galactoglucomannan (GGM), the primary hemicellulose component of softwood, is minimal when conventional pretreatments are used. Here, we investigated the effectiveness of sodium methyl mercaptide pretreatment on southern pine wood chips under a range of experimental conditions. We found that pretreatment of biomass with 4.38% sodium methyl mercaptide at pH 12 and 105 °C for 60 min provided small but significant increases in xylan and cellulose yields relative to control conditions, but preservation of GGM was minimal. Furthermore, to provide insight into molecular-scale details of primary peeling, pretreatment, and alkaline hydrolysis, we performed classical molecular dynamics (MD) simulations under selected process conditions and quantum mechanical (QM) calculations of selected reactions. MD simulations showed that C1 of the GGM reducing end is more readily accessible by HO – and CH 3 S – ions than in cellulose. The free energy barrier for peeling calculated with QM is lower for GGM than for cellulose, indicating increased susceptibility to peeling. In addition, we found that GGM may be more susceptible to internal chain cleavage than cellulose. Thus, even though reducing end groups may be protected initially through pretreatment, new unprotected reducing end groups may be generated through alkaline hydrolysis. Taken together, these findings show the promise of methyl mercaptide as a pretreatment technology for cellulose retention and also provide molecular insight for improving its effectiveness toward GGM.

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

Probing coherent electronic superpositions of singly and doubly excited states of krypton with extreme-ultraviolet four-wave-mixing spectroscopy

Radiative nonlinear four-wave mixing can monitor the evolution of electronic wave packets, providing access to lifetimes and quantifying the light-induced couplings between excited states. In this article, we report the observation of quantum beats in an autoionizing electronic wave packet in krypton, probed using this technique. Analysis of the signal reveals that these beats originate from the contribution of previously unassigned, doubly excited states interacting with singly excited ones. We introduce a minimal theoretical model, based on multichannel quantum-defect theory, which quantitatively reproduces both the wave-packet dynamics and the static spectrum. This work combines a versatile, noncommensurate XUV-IR-based experimental scheme with a tractable model, establishing a powerful approach for the metrology and control of complex, correlated electronic states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

First Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

Accurate, reliable nuclear data is essential for the success of Federal missions such as nonproliferation, nuclear forensics, homeland security, national defense, space exploration, clean energy generation, and scientific research. Data access is also key to innovative commercial developments such as new medicines, automated industrial controls, energy exploration, energy security, nuclear reactor design, and isotope production. The United States Nuclear Data Program (USNDP) is the domestic custodian of nuclear data. In its April 2022 meeting, the DOE/NSF Nuclear Science Advisory Committee was charged with preparing two reports on nuclear data. In this first report, we review recent accomplishments of the USNDP and discuss complementary and collaborative international efforts. Detailed descriptions of nuclear data needs for basic science, nonproliferation, national security, nuclear energy together with medical and space applications are also presented. Lastly, a set of specific cross-cutting nuclear data needs with relevance for multiple applications areas are also identified for further discussion in a follow-on report planned for release at the end of January 2023.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Sr(Ag 1-x Li x ) 2 Se 2 and [Sr 3 Se 2 ][(Ag 1-x Li x ) 2 Se 2 ] Tunable Direct Band Gap Semiconductors

Synthesizing solids in molten fluxes enables the rapid diffusion of soluble species at temperatures lower than in solid-state reactions, leading to crystal formation of kinetically stable compounds. Here, in this study, we demonstrate the effectiveness of mixed hydroxide and halide fluxes in synthesizing complex Sr/Ag/Se in mixed LiOH/LiCl. We have accessed a series of two-dimensional Sr(Ag 1-x Li x ) 2 Se 2 layered phases. With increased LiOH/LiCl ratio or reaction temperature, Li partially substituted Ag to form solid solutions of Sr(Ag 1-x Li x ) 2 Se 2 with x up to 0.45. In addition, a new type of intergrowth compound [Sr 3 Se 2 ][(Ag 1-x Li x ) 2 Se 2 ] was synthesized upon further reaction of Sr(Ag 1-x Li x ) 2 Se 2 with SrSe. Both Sr(Ag 1-x Li x ) 2 Se 2 and [Sr 3 Se 2 ][(Ag 1-x Li x ) 2 Se 2 ] exhibit a direct band gap, which increases with increasing Li substitution (x). Therefore, the band gap of Sr(Ag 1-x Li x ) 2 Se 2 can be precisely tuned via fine-tuning x that is controlled by only the flux ratio and temperature.

2D materials↗