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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Material and Interface Engineering Strategies to Mitigate Decoherence in Superconducting Qubits

While significant strides have been made to increase the coherence time of superconducting qubits, further advancements are essential for realizing scalable quantum computing. Decoherence is often a result of loss and noise stemming from two-level systems and excess quasiparticles, arising due to material defects, fabrication processes, and ambient exposure, particularly at surfaces and interfaces. Our recent efforts to mitigate these decoherence mechanisms have employed a variety of strategies, including low-loss surface encapsulation materials, advanced substrate preparation techniques, modifications to metal film growth, and the development of novel fabrication processes. The structural and chemical properties of materials, surfaces, and interfaces are studied using scanning probe microscopy, electron microscopy, photoelectron spectroscopy, mass spectrometry, and X-ray diffraction, which is correlated to device performance metrics, including superconducting resonator internal quality factor and qubit T1 time. This information is used to identify and understand material sources of loss and their origins in the device fabrication process. Through multi-institution efforts within SQMS we have identified the loss mechanism of interstitial hydrogen in niobium-based devices and shown how standard fabrication processes introduce these hydrides, developing strategies to mitigate their formation.1 Furthermore, we have characterized the metal-substrate interface, including the loss of niobium-silicides formed at that interface, and developed silicon surface treatments that reduce atomic scale roughness and oxygen content at the metal-substrate and Josephson junction interfaces.2-4 By developing the connection between materials properties and the overall performance of superconducting quantum circuitry, we can develop fabrication strategies to mitigate material losses, thus supporting the ongoing efforts to enhance coherence time in superconducting quantum devices. 1. Torres-Castanedo, C. G.*, Goronzy, D. P.*, et al., Adv. Funct. Mater., 2401365 (2024) 2. Lu, X., et al., Phys. Rev. Materials 6, 064402 (2022) 3. Berti, G., Appl. Phys. Lett. 122, 192605 (2023) 4. Kopas, C. J., Goronzy, D. P., et al., arXiv:2408.02863 (2024)

Goronzy, Dominic P.↗
DOE OSTI2022

Superhydrophobic Phosphonium Modified Robust 3D Covalent Organic Framework for Preferential Trapping of Charge Dispersed Oxoanionic Pollutants

Abstract Charge dispersed and less hydrophilic anionic pollutants are often difficult to be preferentially captured by common cationic framework materials. A gamma radiation modification approach is employed to anchor a superhydrophobic phosphonium‐containing coating on a robust crystalline 3D covalent organic framework (COF). By regulating the surface hydrophobicity, the prepared 3DCOF‐ g ‐VBPPh 3 Cl is endowed with a strong affinity for charge dispersed and less hydrophilic oxoanions, such as MnO 4 − , TcO 4 − and ReO 4 − , to surmount the Hofmeister bias, which much favors remediation of oxoanionic pollutants in complex aqueous systems. Batch and column experiments with 3DCOF‐g‐VBPPh 3 Cl in both tap water and simulated groundwater are performed, and rapid sequestration is achieved with removal efficacy up to 99.995%, record‐high distribution coefficient of 1.0 × 10 8 mL g −1 , and desirable priority over competing anions such as Cl − , SO 4 2− , HCO 3 − , and NO 3 − , confirming promise for remediation of charge dispersed anionic pollutants. Theoretical calculations reveal a mechanism of preferential capture based on electrostatic and dispersion interaction between charge dispersed anions and 3DCOF‐g‐VBPPh 3 Cl that effectively competes with solvation of the aqueous anions.

Wang, Yue↗
DOE OSTI2020

Clicking the Surface of Poly[1-(trimethylsilyl)propyne] (PTMSP) via a Thiol–Ene Reaction: Unexpected CO 2 /N 2 Permeability

The surface modification of poly[1-(trimethylsilyl)- propyne] (PTMSP) film via a thiol-ene click reaction with sodium 3-mercapto-1-propanesulfonate has yielded membranes having a CO 2 permeance as high as 530 GPU with a CO 2 /N 2 selectivity of 21. This level of performance, together with the simplicity of this surface modification, indicates that such materials could become viable alternatives to some of the most enticing membrane materials that are currently being explored for the practical capture of CO 2 from flue gas.

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

Na 22 activation level measurements of fused silica rods in the LHC target absorber for neutrals compared to simulations

The Target Absorbers for Neutrals (TANs) are located in a high intensity radiation environment inside the tunnel of the Large Hadron Collider (LHC). TANs are positioned about 140 m downstream from the beam interaction points. Seven 40-cm long fused silica rods with different dopant specifications were irradiated in the TAN by the Beam RAte of Neutrals (BRAN) detector group during p + p data taking from 2016 to 2018 at the LHC. The peak dose delivered to the fused silica rods was 18 MGy. We report measurements of the 22 Na activation of the fused silica rods carried out at the University of Illinois at Urbana-Champaign and Argonne National Laboratory. At the end of the irradiation campaign, the maximum 22 Na activity observed was A = 21 kBq/cm 3 corresponding to a density, ρ = 2.5 x 10 12 /cm 3 , of 22 Na nuclei. FLUKA Monte Carlo simulations have been performed by the CERN FLUKA team to estimate 22 Na activities for the irradiated BRAN rod samples. The simulations reproduce the 22 Na activity profile measured along the rods, with a 35% underestimation of the experimental measurement results.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Detection of uranium-photofission neutrons with a 4 He scintillation detector

The use of photon active interrogation to detect special nuclear material has held significant theoretical promise, as the interrogating source particles, photons, are fundamentally different from one of the main signatures of special nuclear material: neutrons produced in nuclear fission. However, neutrons produced by photonuclear reactions in the accelerator target, collimator, and environment can obscure the fission neutron signal. These (γ, n) neutrons could be discriminated from fission neutrons by their energy spectrum, but common detectors sensitive to the neutron spectrum, like organic scintillators, are typically hampered by the intense photon background characteristic of photon-based active interrogation. In contrast, high-pressure 4 ⁢He-based scintillation detectors are well-suited to photon active interrogation, as they are similarly sensitive to fast neutrons and can measure their spectrum, but show little response to gamma rays. Here, in this work, a photon active interrogation system utilizing a 4 ⁢He scintillation detector and a 9 MeV linac-bremsstrahlung x-ray source was experimentally evaluated. The detector was shown to be capable of operating in intense gamma-ray environments and detecting photofission neutrons from 238 ⁢U when interrogated by this x-ray source. The photofission neutrons show clear spectral separation from (γ, n) neutrons produced in lead, a common shielding material.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Simulation of Liquid Lithium Divertor Geometry Using SOLPS-ITER

Here, plasma-facing component (PFC) geometries are evaluated for a Fusion Nuclear Science Facility (FNSF) design to find solutions that are compatible with flowing liquid lithium components while satisfying requirements from the perspective of plasma and neutral particle transport. Flowing liquid metal (LM) divertor systems offer important advantages due to continual regeneration of the surface material, but may require modifications from standard optimized tokamak divertor designs. Scrape Off Layer Plasma Simulator for the International Thermonuclear Experimental Reactor (SOLPS-ITER) simulations are used to compare standard vertical target, open, and balanced baffled geometries. It is found that the open geometry offers little control of neutral particles and has narrow operating windows where the divertor fluxes can be lowered to acceptable levels, while maintaining the required upstream density. The addition of neutral baffles allows greater control over the divertor conditions with less impact on the upstream density. The divertor neutral pressure in the baffled geometry is slightly higher than the open divertor, but not as large with a vertical target. A first-pass coupling of the SOLPS solution with sheath and implantation/erosion models to compute the lithium emission shows that the lithium is largely confined to the near-surface region due to the small ionization mean free path and large main ion flow toward the surface. The lithium source was varied by three orders of magnitude. At the highest rate, when the sourced lithium approaches the level of the main ion recycling flux, a high core lithium concentration (~10%) is observed with only moderate power dissipation to affect the divertor plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electron Linear Accelerator Additive Manufacturing

Superconducting electron linear accelerators open up new opportunities for advanced materials processing. High energy electrons penetrate deeper within materials, increase the processing depth and rate and enables production of far-from-equilibrium materials and selective processing within a material surface and subsurface. With support from the Office of Naval Research, NASA, and DoE, Mainstream Engineering commissioned a superconducting linear electron accelerator to investigate advanced materials processing and additive manufacturing. The goal of Mainstream's Electron Beam Enabled Advanced Manufacturing (EBEAM) center is to develop unique, far-from-equilibrium materials and alleviate significant technological deficiencies. We will present results of irradiating various metals and their unique material properties. Monte Carlo simulations electron beam and sample interaction were used to optimize the processing parameters and study far-from-equilibrium processing conditions. Applications include stainless steel additive manufacturing for small modular nuclear reactors and dissimilar metal bonding of corrosion-resistant cladding for next-generation molten salt reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Titanium-Cerium Electrode-Decoupled Redox Flow Batteries Integrated With Fossil Fuel Assets For Load-Following, Long-Duration Energy Storage

Operation of fossil plants at partial capacity with frequent cycling results in decreased efficiency, increased emissions and increased wear and maintenance. The objective of this project is to advance the integration of a titanium-cerium electrode-decoupled redox flow battery (RFB) system with conventional fossil-fueled power plants through technical and economic system-level studies and component scale-up and R&D. The Ti-Ce chemistry has a pathway to meet the DOE cost targets of $\$$100/kWh and $\$$0.05/kWh-cycle owing to the use of low-cost, earth abundant elemental actives and incorporation of inexpensive carbon felt electrodes and non-fluorinated anion exchange membrane (AEM) separators. The initial unit cell design was scaled up, with some modifications made to improve ease of manufacturing, from 25 cm 2 cell area to 400 cm 2 . Electrochemical tests demonstrated operation at a current density up to 50 mA/cm 2 , which is on par with other commercial RFB offerings. Furthermore, the Ti-Ce technology developed by WashU was evaluated and tested by industrial team partner, Giner, Inc., in their modular 3-cell stack. Several cell design modifications and alternate component material selections were successfully implemented to accommodate this chemistry while reducing polarization and leakage. Results from stack testing show high columbic efficiency and indicate that further optimization of cell compression and components will lead to successful operation of the Ti-Ce ED-RFB over longer duration at the multi-cell stack level. Engineering and cost analysis showed that an RFB system with power output on the order of 100 MW and with a charge/discharge duration of approx. 12 hours is the most cost effective for integration with fossil plants. At this scale, projected cycling of fossil fuel power plants can be significantly reduced. The use of a storage system is shown to reduce the fossil plant standalone cost of electricity by $\$$7/MWh, through increased capacity factor and improved average efficiency, in the scenario of high penetration of renewable power.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

On phosphorus chemical shift anisotropy in metal (IV) phosphates and phosphonates: A 31 P NMR experimental study

The phosphorus chemical shift anisotropies, 31 PΔcs, and asymmetry parameters η were measured by the 31 P{ 1 H} NMR experiments in static and low-frequency spinning samples of the zirconium phosphates and phosphonates and also in the mixed Zr (IV)/Sn (IV) phosphate/phosphonate material. The data obtained have shown a 111 connectivity in the HPO 4 and PO 3 groups, which does not change at modification and intercalation of the materials. The 31 PΔcs values of the phosphonate groups (43–49 ppm) significantly surpass the values characterizing the HPO 4 groups (23–37 ppm). The 31 P Δcs values obtained for the metal (IV) phosphates were discussed in terms of P-O distances. Finally, the 31 P chemical shift anisotropy parameters can help at elucidation of local structures in phosphate and phosphonate materials.

1H MAS NMR↗
DOE OSTI2025

Blocky Selective Postpolymerization C–H Functionalization of Polyolefins

C–H functionalization of commodity polyolefins affords functional materials derived from a high-volume, low-cost resource. However, current postpolymerization modification strategies result in randomly distributed functionalization along the length of the polymer backbone, which has a negative impact on the crystallinity of the resultant polymers, and thus the thermomechanical properties. Here, we demonstrate an amidyl radical mediated C–H functionalization of polyolefins to access blocky microstructures, which exhibit a higher crystalline fraction, larger crystallite size, and improved mechanical properties compared to their randomly functionalized analogues. Taking inspiration from the site-selective C–H functionalization of small molecules, we leverage the steric protection provided by crystallites and target polymer functionalization to amorphous domains in a semicrystalline polyolefin gel. The beneficial outcomes of blocky functionalization are independent of the identity of the pendant functional group that is installed through functionalization. Here, the decoupling of functional group incorporation and crystallinity highlights the promise in accessing nonrandom microstructures through selective functionalization to circumvent traditional tradeoffs in postpolymerization modification, with potential impact in advanced materials and upcycling plastic waste.

Neidhart, Eliza K. [The University of North Caroli↗
DOE OSTI2025

Size-Selective Nanoporous Atomically Thin Graphene Separators for Lithium–Sulfur Batteries

Lithium–sulfur batteries (LSBs) are extensively researched for their high energy densities but are hindered by the lithium polysulfide (LiPS) shuttling effect, which results in poor cyclability. A popular mitigation strategy is separator modification, where a LiPS trapping material is slurry-coated onto a conventional microporous polypropylene (PP) separator. This additional mass and volume unfortunately compromise the overall energy density of the LSB. This study aims to take a separator modification approach that avoids this issue. Nanoporous atomically thin membranes (NATMs) made of graphene are gaining attention for their scalable synthesis, tunable pore size, and negligible pore length. Herein, we apply a well-characterized graphene NATM for reasons similar to those of a size-selective interlayer in LSBs. The tailored pore size of ∼0.7–1.0 nm and atomic thinness facilitate the passage of Li + (solvated ionic diameters ∼0.54–1.26 nm) and blockage of larger LiPS (solvated ionic diameters ∼0.81–1.69 nm) without adding significant impedances or mass. The sulfur confinement is confirmed through scanning electron microscopy and energy-dispersive X-ray spectroscopy elemental analysis of the Li anode. An LSB with a NATM@PP separator shows virtually no capacity loss over 150 cycles, demonstrating efficacy of size-selective molecular sieving using NATMs in LSBs.

battery separator↗
DOE OSTI2023

Biomineralization

The hierarchically structured biominerals with excellent functions are produced by the regulation of organisms via biomineralization. The organic matrix and molecules regulate the inorganic mineralization to fabricate the delicate structural materials with the optimized properties. Inspired by natural biomineralization process, may biomimetic tactics have been developed for applications for materials and biomedicines, such as collagen re-mineralization, tooth and bone repairs. Biomineralization always highlights the control of inorganic materials by using organisms; reversely, the mineralized materials can also regulate or improve the living organisms. By conferring materials on to organism, the rationally designed organism-material hybrids can be created artificially, which are featured by their improved or new functions such as cell protection, bioenergy production, vaccine modification and cell treatment. Such a combination follows a materials-based biological modification, which would contribute a more comprehensive view of biomineralization as well as a new window for biological inorganic chemistry.

Biomineralization↗
DOE OSTI2024

Coercivity enhancement in hematite/permalloy heterostructures across the Morin transition

Interfacial effects between antiferromagnetic (AFM) and ferromagnetic (FM) materials have long been a center of magnetism studies. Aside from the exchange bias occurring at the AFM/FM interface, controlling the coercivity is another significant topic in magnetic recordings. The coercivity of FM materials is often determined through varying grain size, alloy composition, density of defects, etc., which is set during material growth and offers limited room for modification after growth. Hematite (α - Fe 2 O 3 ) is an AFM material that undergoes a temperature-controlled spin-flip transition, the so-called Morin transition. This transition gives an extra degree of freedom making hematite an intriguing component to study the exchange coupling when interfaced with an FM material. Here, in this work, changes in the magnetic properties of soft magnetic permalloy (Ni 81 Fe 19 , or Py) thin films grown on hematite were studied across the Morin transition. Surprisingly, these samples showed a remarkable change in coercivity during the Morin transition. We attribute this effect to the magnetic domain mixture of hematite during the Morin transition. Our findings present a novel method of controlling the coercivity of plain ferromagnetic thin films.

Antiferromagnet↗
DOE OSTI2020

Considerations for in situ, real time measurement of plasma-material interactions using Digital Holographic imaging

Digital Holographic (DH) imaging is a laser-based measurement technique, which can be used to monitor a material surface as it is being exposed to fusion-relevant plasmas. Both single-laser and dual-laser DH measurements have been demonstrated ex situ at Oak Ridge National Laboratory (ORNL). A DH diagnostic system is being assessed for deployment at ORNL to make in situ, real-time measurements of plasma erosion/redeposition in the Prototype Material Plasma Exposure eXperiment (Proto-MPEX). In situ, real time measurements pose unique challenges to diagnostic systems, which are not encountered by ex situ analysis techniques. The absolute surface height (tracked at the nm to μm position) during plasma exposure can be modified by: 1) surface movement due to vibration or thrust exerted by the plasma device, 2) surface growth due to the thermal expansion of the material under steady MW/m2 or transient GW/m2 plasma heat loads, and 3) surface modification due to plasma erosion/redeposition of the material substrate. To assess these effects, 1) the vibration spectrum of the diagnostic and the pulsed plasma device have been measured, 2) the thermal growth of the surface has been measured for an applied heat flux, and 3) the surface modification has been measured ex situ post plasma exposure, and ex situ post laser ablation as a proxy for the plasma. This paper will provide an overview of the results that have been achieved in the development of a DH diagnostic for in situ real-time measurements of plasma exposed surfaces in the Proto-MPEX device.

Biewer, Theodore↗
DOE OSTI2025

Enhanced spectral purity of WSe 2 quantum emitters via conformal organic adlayers

Quantum emitters in solid-state materials are typically embedded in the bulk of their hosts, making their electronic transitions inaccessible to surface modification. In contrast, two-dimensional materials, with their all-surface nature, offer a platform for tuning quantum emitters via chemical functionalization. Because of its semiconducting properties that enable electrical addressability, monolayer WSe 2 is a promising candidate for quantum emission, although the complex interplay between point defects and the localized strain needed to activate quantum emission leads to poor spectral purity. Here, we demonstrate that functionalizing monolayer WSe 2 with conformal adlayers of 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) improves quantum emission spectral purity. Optical spectroscopy reveals that PTCDA functionalization lowers defect activation energies by 10 meV and induces a 30 nm redshift in quantum emission wavelength, while preserving the bright and dark exciton energies of monolayer WSe 2 . First-principles calculations corroborate these findings, thus providing molecular-level insight into the underlying mechanism of enhanced spectral purity.

Ananth, Riddhi [Northwestern Univ., Evanston, IL (↗
DOE OSTI2023

A Platform for Atomic Fabrication and In Situ Synthesis in a Scanning Transmission Electron Microscope

Here, the engineering of quantum materials requires the development of tools able to address various synthesis and characterization challenges. These include the establishment and refinement of growth methods, material manipulation, and defect engineering. Atomic-scale modification will be a key enabling factor for engineering quantum materials where desired phenomena are critically determined by atomic structures. Successful use of scanning transmission electron microscopes (STEMs) for atomic scale material manipulation has opened the door for a transformed view of what can be accomplished using electron-beam-based strategies. However, serious obstacles exist on the pathway from possibility to practical reality. One such obstacle is the in situ delivery of atomized material in the STEM to the region of interest for further fabrication processes. Here, progress on this front is presented with a view toward performing synthesis (deposition and growth) processes in a scanning transmission electron microscope in combination with top-down control over the reaction region. An in situ thermal deposition platform is presented, tested, and deposition and growth processes are demonstrated. In particular, it is shown that isolated Sn atoms can be evaporated from a filament and caught on the nearby sample, demonstrating atomized material delivery. This platform is envisioned to facilitate real-time atomic resolution imaging of growth processes and open new pathways toward atomic fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charge transport and antiferromagnetic ordering in nitroxide radical crystals

Nonconjugated radical polymers and small molecules are employed as functional materials in organic electronic devices. Furthermore, the unpaired electrons on these materials have permanent magnetic moments, making these materials promising candidates for organic magnets. Through molecular design, strong antiferromagnetic and ferromagnetic ordering have been achieved in conjugated materials. However, the magnetic properties of nonconjugated radical polymers have only shown weak magnetic interactions among the open-shell sites due to the large mean separation between radicals in typical materials. Here, we have designed, synthesized, and crystalized two open-shell molecules that used molecular engineering to control the assembly of the open-shell sites into a strong antiferromagnetically ordered network. The strong antiferromagnetic interaction is evidenced by a high paramagnetic-to-antiferromagnetic transition temperature of ~40 K. This high transition temperature was a result of a high spin exchange coupling constant J of about –20 cm –1 , which was suggested by both experimental and computed coupling parameters given by the energy difference between high-spin and low-spin broken-symmetry structures. In addition, a single-crystal electrical conductivity of ~10 –3 S m –1 was achieved, which indicated the potential of this material in electronic applications. As a result, this work provides an insight into a design strategy for radical-based electronic and magnetic materials through proper molecular structure modifications.

36 MATERIALS SCIENCE↗