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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

Controlling interactions between high-frequency phonons and single quantum systems using phononic crystals

The ability to control phonons in solids is key in many fields of quantum science, ranging from quantum information processing to sensing. Phonons often act as a source of noise and decoherence when solid-state quantum systems interact with the phonon bath of their host matrix. In this study, we demonstrate the ability to control the phononic local density of states of the host matrix using phononic crystals and measure its positive impact on single quantum systems. We design and fabricate diamond phononic crystals with features down to around 20 nm, resulting in a high-frequency complete phononic bandgap from 50 to 70 GHz. The engineered local density of states is probed using single silicon-vacancy colour centres embedded in the phononic crystals. We observe an 18-fold reduction in the phonon-induced orbital relaxation rate of the emitters compared to bulk, thereby demonstrating that the phononic crystal suppresses spontaneous single-phonon processes. Furthermore, we show that our approach can efficiently suppress single-phonon-emitter interactions up to 20 K, allowing the investigation of multi-phonon processes in the emitters. Our results represent an important step towards the realization of efficient phonon-emitter interfaces that can be used for quantum acoustodynamics and quantum phononic networks.

quantum information↗
DOE OSTI2025

High-luminosity meV-resolution single-shot hard X-ray spectrograph for cavity-based X-ray free-electron lasers

Cavity-based X-ray free-electron lasers (CBXFELs) represent a possible realization of fully coherent hard X-ray sources having high spectral brilliance along with a narrow spectral bandwidth of ∼1–50 meV, a high repetition pulse rate of ∼1 MHz, and good stability. A diagnostic tool is required to measure CBXFEL spectra with meV resolution and high luminosity on a shot-to-shot basis. We have designed a high-luminosity single-shot hard X-ray spectrograph that images 9.831 keV X-rays in a ∼200 meV spectral window with a spectral resolution of a few meV. The spectrograph is designed around angular dispersion of X-rays in Bragg diffraction from crystals. It operates close to design specifications, exhibiting a linear dispersion rate of ∼1.4 µm meV −1 and a ∼200 meV window of high-fidelity spectral imaging. The experimentally demonstrated spectral resolution is ∼20 meV; this resolution is twice as low as expected from theory primarily because the spectrograph is highly sensitive to crystal angular instabilities. The experiment was performed at the bending magnet X-ray optics testing beamline 1-BM at the Advanced Photon Source.

Bragg diffraction↗
DOE OSTI2022

SRF Cavity Emulator for PIP-II LLRF Lab and Field Testing

There are many stages in the LLRF and RF system development process for any new accelerator that can take advantage of hardware emulation of the high-power RF system and RF cavities. LLRF development, bench testing, control system development and testing of installed systems must happen well before SRF cavities are available for test. The PIP-II Linac has three frequencies of SRF cavities, 162.5 MHz, 325 MHz and 650 MHz and a simple analog emulator design has been chosen that can meet the cavity bandwidth requirements, provide tuning errors to emulate Lorentz force detuning and microphonics for all cavity types. This emulator design utilizes a quartz crystal with a bandwidth of 65Hz at an IF of ~ 4 MHz, providing a Q of ~ 1.3 x 10^7 at 650MHz. This paper will discuss the design and test results of this emulator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

A new class of variable-radii diffraction optics for high-resolution x-ray spectroscopy at the National Ignition Facility (invited)

A new class of crystal shapes has been developed for x-ray spectroscopy of point-like or small (a few mm) emission sources. These optics allow for dramatic improvement in both achievable energy resolution and total throughput of the spectrometer as compared with traditional designs. This class of crystal shapes, collectively referred to as the Variable-Radii Spiral (VR-Spiral), utilize crystal shapes in which both the major and minor radii are variable. A crystal using this novel VR-Spiral shape has now been fabricated for high-resolution Extended X-ray Absorption Fine Structure (EXAFS) experiments targeting the Pb-L 3 (13.0 keV) absorption edge at the National Ignition Facility. The performance of this crystal has been characterized in the laboratory using a microfocus x-ray source, showing that high-resolution high-throughput EXAFS spectra can be acquired using this geometry. Importantly, these successful tests show that the complex three-dimensional crystal shape is manufacturable with the required precision needed to realize the expected performance of better than 5 eV energy resolution while using a 30 mm high crystal. An improved generalized mathematical form for VR-Spiral shapes is also presented allowing improved optimization as compared to the first sinusoidal-spiral based design. Finally, this new formulation allows VR-Spiral spectrometers to be designed at any magnification with optimized energy resolution at all energies within the spectrometer bandwidth.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Designer Nanomaterials through Programmable Assembly

Nanoparticles have long been recognized for their unique properties, leading to exciting potential applications across optics, electronics, magnetism, and catalysis. These specific functions often require a designed organization of particles, which includes the type of order as well as placement and relative orientation of particles of the same or different kinds. DNA nanotechnology offers the ability to introduce highly addressable bonds, tailor particle interactions, and control the geometry of bindings motifs. Here, we discuss how developments in structural DNA nanotechnology have enabled greater control over 1D, 2D, and 3D particle organizations through programmable assembly. This Review focuses on how the use of DNA binding between nanocomponents and DNA structural motifs has progressively allowed the rational formation of prescribed particle organizations. Here, we offer insight into how DNA-based motifs and elements can be further developed to control particle organizations and how particles and DNA can be integrated into nanoscale building blocks, so-called “material voxels”, to realize designer nanomaterials with desired functions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Hallucination of closed repeat proteins containing central pockets

In pseudocyclic proteins, such as TIM barrels, β barrels, and some helical transmembrane channels, a single subunit is repeated in a cyclic pattern, giving rise to a central cavity that can serve as a pocket for ligand binding or enzymatic activity. Inspired by these proteins, we devised a deep-learning-based approach to broadly exploring the space of closed repeat proteins starting from only a specification of the repeat number and length. Biophysical data for 38 structurally diverse pseudocyclic designs produced in Escherichia coli are consistent with the design models, and the three crystal structures we were able to obtain are very close to the designed structures. Docking studies suggest the diversity of folds and central pockets provide effective starting points for designing small-molecule binders and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Upgrades and redesign of the National Ignition Facility’s soft x-ray opacity spectrometer (OpSpec)

The soft x-ray Opacity Spectrometer (OpSpec) used on the National Ignition Facility (NIF) has recently incorporated an elliptically shaped crystal. The original OpSpec used two convex cylindrical crystals for time-integrated measurements of point-projection spectra from 540 to 2100 eV. However, with the convex geometry, the low-energy portion of the spectrum suffered from high backgrounds due to scattered x-rays as well as reflections from alternate crystal planes. An elliptically shaped crystal allows an acceptance aperture at the crossover focus between the crystal and the detector, which reduces background and eliminates nearly all reflections from alternate crystal planes. The current elliptical design is an improvement from the convex cylindrical design but has a usable energy range from 900 to 2100 eV. In addition, OpSpec is currently used on 18 NIF shots/year, in which both crystals are typically damaged beyond reuse, so efficient production of 36 crystals/year is required. Design efforts to improve the existing system focus on mounting reliability, reducing crystal strain to increase survivability between mounting and shot time, and extending the energy range of the instrument down to 520 eV. The elliptical design, results, and future options are presented.

Wallace, M. S. (ORCID:0000000310871216)↗
DOE OSTI2020

Design of Chiral Domains by Surface Confinement of Liquid Crystals

Chirality, or absence of mirror symmetry, is a fascinating attribute of inanimate and living objects, which inspires artists and fascinates scientists in various disciplines, from physics to mathematics, biology to chemistry and crystallography. Producing and controlling the sense of handedness in systems formed by mirror-symmetric elements or containing an equal amount of left- and right-twisted elements is usually a nontrivial task. In this issue of ACS Central Science, Geonhyeong Park et al [1] demonstrate that a slab of a lyotropic chromonic liquid crystal (LCLC), formed by achiral molecules dispersed in water, can produce a periodic array of domains with left- and right-handed twists of the orientation of molecular aggregates. The twist develops over macroscopic regions of tens of microns in size and is caused by a balance of two facets of the orientational order pertinent to liquid crystals: the elastic response to deformations of orientation and anisotropy of surface interactions at confining boundaries.

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

Polytype selection in the antisolvent-free crystallization of formamidinium lead iodide using alkylammonium chlorides

This work presents a systematic study of how the size of the C 0 –C 4 alkylammonium chloride additive directs the crystallization pathway in antisolvent-free FAPbI 3 films. We find that larger cations promote the intermediate formation of hexagonal polytypes, correlating with enhanced film crystallinity. Understanding the nucleation, crystallization, and phase transition mechanisms in perovskite thin films produced without antisolvent quenching is crucial for improving phase stability and optoelectronic performance at scale. By means of in situ grazing incidence wide-angle X-ray scattering experiments, we show that the nature of alkylammonium chloride (RACl) additives significantly influences the crystallization dynamics and temperature-dependent stability of formamidinium lead iodide (FAPbI 3 ) perovskite films formed using antisolvent-free processes. The in situ experiments reveal that the effective radius of the RA + cation and the vapor pressure of the RA 0 conjugate base are critical factors affecting the crystallization pathway and film morphology. C 2 –C 3 additives with moderate chain lengths may strike a balance between promoting the early crystallization of the cubic 3C phase while suppressing unwanted phases. This balance promotes the formation of highly crystalline cubic perovskite phase with well-oriented structure and better optoelectronic properties. These findings provide guidance regarding the design of additives to crystallize more stable and efficient perovskite films for optoelectronic applications.

Marchezi, Paulo E↗
DOE OSTI2020

Molecular Interaction Regulates the Performance and Longevity of Defect Passivation for Metal Halide Perovskite Solar Cells

Defect passivation constitutes one of the most commonly used strategies to fabricate highly efficient perovskite solar cells (PSCs). However, the durability of the passivation effects under harsh operational conditions has not been extensively studied regardless of the weak and vulnerable secondary bonding between the molecular passivation agents and perovskite crystals. Here, we incorporated strategically designed passivating agents to investigate the effect of their interaction energies on the perovskite crystals and correlated these with the performance and longevity of the passivation effects. We unraveled that the passivation agents with a stronger interaction energy are advantageous not only for effective defect passivation but also to suppress defect migration. The prototypical PSCs treated with the optimal passivation agent exhibited superior performance and operational stability, retaining 81.9 and 85.3% of their initial performance under continuous illumination or nitrogen at 85 °C after 1008 h, respectively, while the reference device completely degraded during that time. Furthermore, this work provides important insights into designing operationally durable defect passivation agents for perovskite optoelectronic devices.

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

Designing lithium halide solid electrolytes

All-solid-state lithium batteries have attracted widespread attention for next-generation energy storage, potentially providing enhanced safety and cycling stability. The performance of such batteries relies on solid electrolyte materials; hence many structures/phases are being investigated with increasing compositional complexity. Among the various solid electrolytes, lithium halides show promising ionic conductivity and cathode compatibility, however, there are no effective guidelines when moving toward complex compositions that go beyond ab -initio modeling. Here, we show that ionic potential, the ratio of charge number and ion radius, can effectively capture the key interactions within halide materials, making it possible to guide the design of the representative crystal structures. This is demonstrated by the preparation of a family of complex layered halides that combine an enhanced conductivity with a favorable isometric morphology, induced by the high configurational entropy. This work provides insights into the characteristics of complex halide phases and presents a methodology for designing solid materials.

25 ENERGY STORAGE↗
DOE OSTI2021

Improved imaging using Mn He- α x rays at OMEGA EP

In this paper, we report on a crystal based x-ray imaging system fielded at the OMEGA EP laser facility. This new system has a pointing accuracy of +/100 μm, a temporal resolution down to 100 ps (depending on backlighter characteristics), variable magnification, and a spatial resolution of 21.9 µm at the object plane at a magnification of 15×. The system is designed to use a crystal along the crystal plane that satisfies the Bragg condition for the x ray of interest. The thin crystal is then bent into a spherical geometry and attached to a glass backing substrate to hold it in the diagnostic, and the x rays are imaged onto a charge coupled device. We report on data acquired with the new Los Alamos National Laboratory supplied spherical quartz crystal to image the Mn He-α 6.15 keV line emission.

Fiedler Kawaguchi, C. (ORCID:0000000175522370)↗
DOE OSTI2022

De novo protein design of photochemical reaction centers

Abstract Natural photosynthetic protein complexes capture sunlight to power the energetic catalysis that supports life on Earth. Yet these natural protein structures carry an evolutionary legacy of complexity and fragility that encumbers protein reengineering efforts and obfuscates the underlying design rules for light-driven charge separation. De novo development of a simplified photosynthetic reaction center protein can clarify practical engineering principles needed to build new enzymes for efficient solar-to-fuel energy conversion. Here, we report the rational design, X-ray crystal structure, and electron transfer activity of a multi-cofactor protein that incorporates essential elements of photosynthetic reaction centers. This highly stable, modular artificial protein framework can be reconstituted in vitro with interchangeable redox centers for nanometer-scale photochemical charge separation. Transient absorption spectroscopy demonstrates Photosystem II-like tyrosine and metal cluster oxidation, and we measure charge separation lifetimes exceeding 100 ms, ideal for light-activated catalysis. This de novo-designed reaction center builds upon engineering guidelines established for charge separation in earlier synthetic photochemical triads and modified natural proteins, and it shows how synthetic biology may lead to a new generation of genetically encoded, light-powered catalysts for solar fuel production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

De Novo Design of High‐Affinity Miniprotein Binders Targeting Francisella Tularensis Virulence Factor

Abstract Francisella tularensis poses considerable public health risk due to its high infectivity and potential for bioterrorism. Francisella‐like lipoprotein (Flpp3), a key virulence factor unique to Francisella, plays critical roles in infection and immune evasion, making it a promising target for therapeutic development. However, the lack of well‐defined binding pockets and structural information on native interactions has hindered structure‐guided ligand discovery against Flpp3. Here, we used a combination of physics‐based and deep‐learning methods to design high‐affinity miniprotein binders targeting two distinct sites on Flpp3. We identified four binders for site I with binding affinities ranging between 24–110 nM. For the second site, an initial binder showed a dissociation constant ( K D ) of 81 nM, and subsequent site saturation mutagenesis yielded variants with sub‐nanomolar affinities. Circular dichroism confirmed the topology of designed miniproteins. The X‐ray crystal structure of Flpp3 in complex with a site I binder is nearly identical to the design model (Cα root‐mean‐square deviation (RMSD): 0.9 Å). These designed miniproteins provide research tools to explore the roles of Flpp3 in tularemia and should enable the development of new therapeutic candidates.

Gokce‐Alpkilic, Gizem [Molecular Engineering and S↗
DOE OSTI2021

A polarization-switch effect of silicon crystals under multiple-beam diffraction geometry

On the basis of rigorous dynamical-theory calculations, a complete X-ray polarization-switch effect of silicon crystals at the exact multiple-beam diffraction condition is demonstrated in this paper. The underlying physical mechanism of this unique phenomenon can be revealed using a simple multiple-wave propagation and interference model. The constructive and destructive interference of the multiple detoured-diffraction beams along the direction of the primary diffracted beam directly leads to the complete polarization switch. This phenomenon can be realized using both synchrotron and laboratory X-ray sources at many discrete wavelengths, and used to design a novel crystal-based polarizer to achieve a 90° polarization rotation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Regulating phase behavior of nanoparticle assemblies through engineering of DNA-mediated isotropic interactions

Self-assembly of isotropically interacting particles into desired crystal structures could allow for creating designed functional materials via simple synthetic means. However, the ability to use isotropic particles to assemble different crystal types remains challenging, especially for generating low-coordinated crystal structures. Here, we demonstrate that isotropic pairwise interparticle interactions can be rationally tuned through the design of DNA shells in a range that allows transition from common, high-coordinated FCC-CuAu and BCC-CsCl lattices, to more exotic symmetries for spherical particles such as the SC-NaCl lattice and to low-coordinated crystal structures (i.e., cubic diamond, open honeycomb). The combination of computational and experimental approaches reveals such a design strategy using DNA-functionalized nanoparticles and successfully demonstrates the realization of BCC-CsCl, SC-NaCl, and a weakly ordered cubic diamond phase. The study reveals the phase behavior of isotropic nanoparticles for DNA–shell tunable interaction, which, due to the ease of synthesis is promising for the practical realization of non-close-packed lattices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Performance characterization of x-ray crystal spectroscopy highly oriented pyrolytic graphite reflectors based on x-ray diffractometry experiments

The use of Highly Oriented Pyrolytic Graphite (HOPG) reflectors is often proposed in the design of X-ray Crystal Spectroscopy (XCS) diagnostic systems for the next-generation tokamak devices, including the ITER project. Here, this study introduces an experimental study based on the X-Ray Diffractometry (XRD) method to evaluate the performance of HOPG reflectors. The experimental method provides both the angular responses and the reflectivities of the HOPG reflectors. A demonstrative XRD experiment is conducted, and the details of the experiment are introduced. This method enables precise studies on HOPG reflectors, facilitating the design of XCS diagnostic systems for future tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Enhancing actuation control in monolithic liquid crystal elastomer films with dual heat and light responsiveness

This study presents a dual heat and light-responsive monolithic liquid crystal elastomers (LCEs) film designed to enhance actuation control. The LCE films were capable of various motion types, including curvature reversal, oscillation, and sustainable flipping. By incorporating an azobenzene compound, the films exhibited additional functionalities such as enhanced curvature reversal, accelerated oscillation, and the ability to lock continuous flipping motion upon light stimulation. Furthermore, by adjusting the aspect ratio (AR) of a single film, different thermal motion states were realized, demonstrating the flexibility of this approach. Observations using an NIR camera confirmed temperature fluctuations corresponding to thermal exchange, and the influence of UV light on motion regulation was quantitatively analyzed. In conclusion, the ability to regulate motion through dual stimuli paves the way for improved dynamic motion control and thermal management in advanced robotic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗