Search NASA⌕ Search

SEARCH · Search NASA

Results for “crystal design”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Final Design and Current Status of the Mu2e Crystal Calorimeter

The Mu2e experiment at Fermi National Accelerator Laboratory will search for the CLFV neutrino-less conversion of a negative muon into an electron in the field of an aluminum nucleus. The Mu2e design has been studied to improve the single event sensitivity of four orders of magnitude with respect to the previous experiments and provide an indirect probe for New Physics energy scales up to thousands TeV. Mu2e is composed of a tracker, an electromagnetic calorimeter, and an external veto for cosmic rays. The calorimeter provides a powerful particle identification and an online trigger while operating in a harsh environment. We report on the status of the calorimeter components production, the quality assurance tests, and the tests performed with a reduced-scale prototype.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Performance of 8 × 8 × 32 and 10 × 10 × 32 mm 3 CdZnTe position-sensitive virtual Frisch-grid detectors for high-energy gamma ray cameras

CdZnTe (CZT) crystals with thicknesses up to 20 mm and diameters up to 75 mm have become available from Redlen Technologies, Inc. for making large-volume gamma-ray detectors. The modified growth and optimized annealing conditions allowed Redlen to minimize the dark current and improve the uniformity of CZT crystals. Two detector designs, pixelated (H3D) and position-sensitive virtual Frisch-grid (VFG), have greatly benefitted from the availability of such big crystals. Encouraging results from testing of 40×40×15 mm 3 pixelated detectors were recently reported by the University of Michigan. In this work, we evaluated the spectroscopic properties of 8×8×32 and 10×10×32 mm 3 crystals configured as position-sensitive VFG detectors. Both digitized waveforms and an analog ASIC were used to read and process the signals from the detectors and test their spectral- and spatial-resolution. The VFG design provides the flexibility to scale-up the dimensions of the detectors for the desired efficiency, while the position information allows for correcting the detectors' response non-uniformity caused by crystal defects and devices geometry, thereby reducing the instrument cost and making them more feasible for emerging applications in gamma-ray astronomy, nonproliferation, portal screening and nuclear safeguards, where large detector arrays are often required.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale

Two conformational polymorphs of a donor–bridge–acceptor (D-B-A) dyad, p-(CH 3 ) 2 N-C 6 H 4 -(CH 2 ) 2 -(1-pyrenyl)/PyCHDMA, were studied, where the electron donor (D) moiety p-(CH 3 ) 2 N-C 6 H 4 /DMA is connected through a bridging group (B), –CH 2 –CH 2 –, to the electron acceptor (A) moiety pyrene. Though molecular dyads like PyCHDMA have the potential to change solar energy into electrical current through the process of photoinduced intramolecular charge transfer (ICT), the major challenge is the real-time investigation of the photoinduced ICT process in crystals, necessary to design solid-state optoelectronic materials. The time-correlated single photon counting (TCSPC) measurements with the single crystals showed that the ICT state lifetime of the thermodynamic form, PyCHDMA1 (pyrene and DMA: axial), is ~3 ns, whereas, for the kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is ~7 ns, while photoexcited with 375 nm radiation. The polymorphic crystals were photo-excited and subsequently probed with a pink Laue x-ray beam in time-resolved x-ray diffraction (TRXRD) measurements. The TRXRD results suggest that in the ICT state, due to electron transfer from the tertiary N-atom in DMA moiety to the bridging group and pyrene moiety, a decreased repulsion between the lone-pair and the bond-pair at N-atom induces planarity in the C–N–(CH 3 ) 2 moiety, in both polymorphs. The Natural Bond Orbital calculations and partial atomic charge analysis by Hirshfeld partitioning also corroborated the same. Although the interfragment charge transfer (IFCT) analysis using the TDDFT results showed that for the charge transfer excitation in both conformers, the electrons were transferred from the DMA moiety to mostly the pyrene moiety, the bridging group has little role to play in that.

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

Low-threshold sapphire detector for rare event searches

Low mass nuclear recoil dark matter and coherent-elastic-neutrino-nucleus-scattering (CE$v$NS) searches confront similar challenges in choosing ultra-low threshold and large-mass detectors. Here, we report experimental results from a 100 g single-crystal sapphire detector design with a diameter of 76 mm and thickness of 4 mm instrumented with transition edge sensors (TES). Sapphire is a crystal of aluminum oxide (Al 2 O) and has been found to be a good candidate for light mass dark matter search experiments due to its lower atomic mass compared to other detector materials such as germanium and silicon. This new phonon-assisted sapphire detector was characterized to yield a baseline recoil energy resolution of 28.4 ± 0.4 eV. The detector is designed to be sensitive to low-energy rare interactions with an intention to investigate the low-mass region of dark matter phase-space and search for CE$v$NS at the reactor site.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Theoretical insight into thermodynamics of particle-based crystallization

Crystallization process often does not follow the monomer-by-monomer addition pathway, as described by classical nucleation theory. Instead, initial step may involve the formation of larger building blocks, such as crystalline or amorphous nanoparticles, droplets, clusters, complexes or oligomers, which subsequently undergo assembly into a crystal. These multistep crystallization processes are ubiquitous in mineral formation and biomineralization. In materials synthesis utilizing non-classical crystallization pathways is particularly attractive as the restriction on which crystalline faces can grow is lifted in a multistep crystallization process adding to the versatility of materials architectures that can be obtained. Predicting the outcomes of non-classical crystallization through the understanding of the control parameters influencing crystallization pathways is an important and challenging task essential for utilizing the full potential of non-classical crystallization in the design of functional materials. Here, the current status of the development of a predictive theoretical framework for modeling non-classical crystallization is reviewed.

Sushko, Maria L.↗
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↗
DOE OSTI2020

Highly Saturated Glassy Liquid Crystal Films Having Nano- and Microscale Thicknesses for High-Power Laser Applications

The optical properties of glassy liquid crystals (GLC’s) designed to provide high resistance to laser-induced damage are explored. GLC’s readily enable freezing of the anisotropic ordering of liquid crystals into the glassy state. This solidity avoids issues of fluid leakage while providing mechanical robustness and the promise of single-substrate coatings or stand-alone films of nanometer to micron thicknesses. A series of three increasingly saturated GLC’s was synthesized and tested for their thin-film (hundreds of nanometers to tens of micrometers) high-peak-power laser-damage resistance with nanosecond pulses at 1053 nm, 532 nm, and 351 nm, as well as their durability under continuous-wave, broadband ultraviolet illumination. As a result, the GLC’s with higher degrees of saturation demonstrated high resistance to laser-induced damage, extending from the near infrared to the ultraviolet spectral region.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultra-thin photonic crystal slab metalenses [Invited]

We report a novel ultra-thin metalens design based on photonic crystal slab (PCS) resonance modes. We experimentally verified with a metalens structure based on amorphous silicon on a quartz material platform by implementing the optical guided resonance on the PCS. The PCS metalens designs feature an ultra-thin device layer of about 160 nm at an operation wavelength of 940 nm. A full 2π transmission phase transition is realized by varying the air hole sizes at the design wavelength. Metalens devices with different phase change gradients were designed and fabricated to achieve different NAs. A maximum of 86.4% focusing efficiency is achieved. Imaging capabilities are characterized, and clear images are observed within the field of view. The PC resonance-based phase modulation design can be applied to optical beam manipulation, phase plate design, imaging, and laser beam formation applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Modular repeat protein sculpting using rigid helical junctions

The ability to precisely design large proteins with diverse shapes would enable applications ranging from the design of protein binders that wrap around their target to the positioning of multiple functional sites in specified orientations. We describe a protein backbone design method for generating a wide range of rigid fusions between helix-containing proteins and use it to design 75,000 structurally unique junctions between monomeric and homo-oligomeric de novo designed and ankyrin repeat proteins (RPs). Of the junction designs that were experimentally characterized, 82% have circular dichroism and solution small-angle X-ray scattering profiles consistent with the design models and are stable at 95 °C. Crystal structures of four designed junctions were in close agreement with the design models with rmsds ranging from 0.9 to 1.6 Å. Electron microscopic images of extended tetrameric structures and ~10-nm-diameter “L” and “V” shapes generated using the junctions are close to the design models, demonstrating the control the rigid junctions provide for protein shape sculpting over multiple nanometer length scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Visualization and validation of twin nucleation and early-stage growth in magnesium

The abrupt occurrence of twinning when Mg is deformed leads to a highly anisotropic response, making it too unreliable for structural use and too unpredictable for observation. Here, we describe an in-situ transmission electron microscopy experiment on Mg crystals with strategically designed geometries for visualization of a long-proposed but unverified twinning mechanism. Combining with atomistic simulations and topological analysis, we conclude that twin nucleation occurs through a pure-shuffle mechanism that requires prismatic-basal transformations. Also, we verified a crystal geometry dependent twin growth mechanism, that is the early-stage growth associated with instability of plasticity flow, which can be dominated either by slower movement of prismatic-basal boundary steps, or by faster glide-shuffle along the twinning plane. The fundamental understanding of twinning provides a pathway to understand deformation from a scientific standpoint and the microstructure design principles to engineer metals with enhanced behavior from a technological standpoint.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rapid and robust antibody Fab fragment crystallization utilizing edge-to-edge beta-sheet packing

Antibody therapeutics are one of the most important classes of drugs. Antibody structures have become an integral part of predicting the behavior of potential therapeutics, either directly or as the basis of modeling. Structures of Fab:antigen complexes have even greater value. While the crystallization and structure determination of Fabs is easy relative to many other protein classes, especially membrane proteins, broad screening and optimization of crystalline hits is still necessary. Through a comprehensive review of rabbit Fab crystal contacts and their incompatibility with human Fabs, we identified a small secondary structural element from the rabbit light chain constant domain potentially responsible for hindering the crystallization of human Fabs. Upon replacing the human kappa constant domain FG loop (HQGLSSP) with the two residue shorter rabbit loop (QGTTS), we dramatically improved the crystallization of human Fabs and Fab:antigen complexes. Our design, which we call “Crystal Kappa”, enables rapid crystallization of human fabs and fab complexes in a broad range of conditions, with less material in smaller screens or from dilute solutions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Strategically designed metal-free deep-ultraviolet birefringent crystals with superior optical properties

Finding new birefringent materials with deep-ultraviolet (DUV, λ < 200 nm) transparency is urgent, as current commercial materials cannot meet the rapidly growing demands in related application fields. Herein, three guanidinium-based compounds, C(NH 2 ) 3 CH 3 SO 3 , β-C(NH 2 ) 3 Cl, and γ-C(NH 2 ) 3 Cl, all featuring [C(NH 2 ) 3 ·X] ∞ (X = CH 3 SO 3 and Cl) pseudo layers, were designed through structural motif tailoring. Theoretical calculations indicate that these metal-free compounds all possess broad bandgaps (6.49–6.71 eV, HSE06) and remarkable birefringence (cal. 0.166–0.211 @ 1064 nm). Centimeter-sized C(NH 2 ) 3 CH 3 SO 3 crystals have been grown using a feasible aqua-solution method. Subsequently, to further optimize the properties, β/γ-C(NH 2 ) 3 Cl was remolded by further tailoring the [C(NH 2 ) 3 ] + cationic unit and the acceptor Cl - anion, and then the fourth compound NH 2 COF was theoretically constructed. Interestingly, NH 2 COF exhibits the desired coexistence of a wider bandgap (7.87 eV, HSE06) and giant birefringence (cal. 0.241 @ 1064 nm) attributed to its higher density of well-aligned birefringence-active groups (BAGs). Furthermore, among these four designed compounds, C(NH 2 ) 3 CH 3 SO 3 has been experimentally synthesized and exhibits a short UV cutoff edge. Centimeter-sized crystals have been grown using a feasible aqueous solution method. This study provides an effective strategy to optimize the density of BAGs for large birefringence and offers valuable insights into the strategic design of metal-free DUV birefringent crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are involved. We used dispersion-corrected density functional theory (DFT-D) to assess the capabilities of an evolutionary algorithm (EA) for the crystal structure prediction (CSP) of well-known but challenging high-energy molecular crystals (HMX, RDX, CL-20, and FOX-7). While providing the EA with the experimental conformation of the molecule quickly re-discovers the experimental packing, it is more realistic to start instead from a naïve, flat, or neutral initial conformation, which reflects the limited experimental knowledge we generally have in the computational design of molecular crystals. By doing so, and using fully flexible molecules in fully variable unit cells, we show that the experimental structures can be predicted in fewer than 20 generations. Nonetheless, one must be aware that some molecular crystals have naturally hindered evolutions, requiring as many attempts as there are space groups of interest to predict their structures, and some may require the accuracy of all-electron calculations to discriminate between closely ranked structures. To save resources in this computationally demanding process, we showed that a hybrid xTB/DFT-D approach could be considered in a subsequent study to push the limits of CSP beyond 200+ atoms and for cocrystals.

42 ENGINEERING↗
DOE OSTI2024

Design of amyloidogenic peptide traps

Segments of proteins with high β-strand propensity can self-associate to form amyloid fibrils implicated in many diseases. We describe a general approach to bind such segments in β-strand and β-hairpin conformations using de novo designed scaffolds that contain deep peptide-binding clefts. The designs bind their cognate peptides in vitro with nanomolar affinities. The crystal structure of a designed protein–peptide complex is close to the design model, and NMR characterization reveals how the peptide-binding cleft is protected in the apo state. We use the approach to design binders to the amyloid-forming proteins transthyretin, tau, serum amyloid A1 and amyloid β 1–42 (Aβ42). The Aβ binders block the assembly of Aβ fibrils as effectively as the most potent of the clinically tested antibodies to date and protect cells from toxic Aβ42 species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Strongly Correlated Ion Dynamics in Plastic Ionic Crystals and Polymerized Ionic Liquids

Understanding the mechanisms controlling ionic conductivity is critical for the development of the next generation of batteries and supercapacitors. This paper discusses the significant role played by ionic correlations in conductivity of concentrated ionic systems. Our studies of an organic ionic plastic crystal reveal that correlations in ions dynamics suppress conductivity by 25–100 times in comparison to the expected uncorrelated ionic conductivity estimated from the Nernst–Einstein relationship. Furthermore, additional analysis also demonstrates that ionic correlations suppress conductivity in polymerized ionic liquids and gel by ~10 times. Thus, ionic correlations, usually neglected in many studies, play a very important role in conductivity of concentrated ionic systems. These results cannot be explained by a diffusion of ion pairs because all these systems are essentially single ion conductors. In contrast, strongly correlated motions of mobile ions with the same charge (cation–cation or anion–anion correlations) are the major mechanism suppressing the ionic conductivity in these systems. Finally, on the basis of these results, we emphasize that charge transport rather than ion diffusion is critical for electrolyte performance and suggest the potential design of plastic crystals and polymer electrolytes with enhanced ionic conductivity.

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

Physical Models from Physical Templates Using Biocompatible Liquid Crystal Elastomers as Morphologically Programmable Inks For 3D Printing

Advanced manufacturing has received considerable attention as a tool for the fabrication of cell scaffolds however, finding ideal biocompatible and biodegradable materials that fit the correct parameters for 3D printing and guide cells to align remain a challenge. Herein, a photocrosslinkable smectic-A (Sm-A) liquid crystal elastomer (LCE) designed for 3D printing is presented, that promotes cell proliferation but most importantly induces cell anisotropy. The LCE-based bio-ink allows the 3D duplication of a highly complex brain structure generated from an animal model. Vascular tissue models are generated from fluorescently stained mouse tissue spatially imaged using confocal microscopy and subsequently processed to create a digital 3D model suitable for printing. The 3D structure is reproduced using a Digital Light Processing (DLP) stereolithography (SLA) desktop 3D printer. Synchrotron Small-Angle X-ray Diffraction (SAXD) data reveal a strong alignment of the LCE layering within the struts of the printed 3D scaffold. The resultant anisotropy of the LCE struts is then shown to direct cell growth. This study offers a simple approach to produce model tissues built within hours that promote cellular alignment.

3D cell culture↗
DOE OSTI2023

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases

Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to determine a structure’s fitness, are not suitable for predicting the vast number of potentially synthesizable phases that represent a local minimum corresponding to a state in thermodynamic equilibrium. Here, we present a new approach for the prediction of metastable phases with specific structural features, and interface this method with the XTALOPT evolutionary algorithm. Our method relies on structural features that include the local crystalline order (e.g., the coordination number or chemical environment), and symmetry (e.g., Bravais lattice and space group) to filter the breeding pool of an evolutionary crystal structure search. The effectiveness of this approach is benchmarked on three known metastable systems: XeN 8 , with a two-dimensional polymeric nitrogen sublattice, brookite TiO 2 , and a high pressure BaH 4 phase that was recently characterized. Additionally, a newly predicted metastable melaminate salt, P1¯WC 3 N 6 , was found to possess an energy that is lower than two phases proposed in a recent computational study. Here, the method presented here could help in identifying the structures of compounds that have already been synthesized, and developing new synthesis targets with desired properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗