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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Transforming a Simple Structure Model to Represent a Complex Dynamic System with Unknown Boundary Restraints

Imposing a boundary condition on a structure can significantly alter its dynamic properties. However, sometimes the specifics of the new boundary conditions are not known. When the effects of a boundary condition are uncertain or there is not enough information, engineers need to excite the complex structure to obtain these modified properties. In order to experimentally obtain the new properties, engineers need multiple experiments and many outputs for interpolation in order to sufficiently represent the entire structure. In this study, the researchers attached a stinger to a cantilever beam, acting as a new transverse restraint of unknown properties. This paper presents a conversion expression that predicts the dynamic behavior of any point in the system with the new boundary condition. This expression relies only on one impact hammer experiment with one output and the model of the stinger-free cantilever beam, referred to as the simple structure. Researchers estimated the Transfer Function (TRF) of the beam and compared it with an experimentally measured TRF to validate the method. The mean absolute error of the estimated TRF compared to the experimental TRF is 1.99 dB. This demonstrates the use of the proposed method for estimating unmeasured TRFs in a system with an uncertain boundary condition using a single input, single output (SISO) test and a model of the simple structure.

42 ENGINEERING↗
DOE OSTI2024

GIS Supported Optimal Site Selection for Coastal Structure Integrated Wave Energy Converters: Preprint

There is an urgent need for adaptative engineering towards more resilient coastal communities, and Coastal Structure Integrated Wave Energy Converters (CSI-WECs) are a promising solution. CSI-WECs are wave energy converters (WECs) that are built into coastal protection structures, such as breakwaters. These devices provide the dual benefits of coastal protection and local energy production, and unlike other WECs, maximizing energy production is not always the main objective. CSI-WECs are located near the shore, where the wave resource is lower, thus site selection for these devices differs from the typical offshore WECs. Other attributes of a site that may be more important than wave power include existing coastal structures, port proximity, electric transmission line proximity, and location of disadvantaged communities. Geospatial information systems (GIS) interfaces can be used to easily visualize geospatial data that represents these difference kinds of criteria important for the determination of optimal marine energy sites. Multi-Criteria Decision Analysis (MCDA) is a geospatial analysis method that allows for the evaluation of multiple, usually overlapping, criteria. This project applies GIS-based MCDA methods to two distinct case studies in Puerto Rico and California for CSI-WEC site selection. The two study sites contrast in terms of wave resource, coastal hazards, and local energy needs. This research demonstrates the utility of applying an MCDA framework within GIS to facilitate efficient site selection for devices with unique characteristics in different use cases.

coastal protection↗
DOE OSTI2017

Structural Evidence of a Major Conformational Change Triggered by Substrate Binding in DapE Enzymes: Impact on the Catalytic Mechanism

In this paper, the X-ray crystal structure of the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase from Haemophilus influenzae (HiDapE) bound by the products of hydrolysis, succinic acid and l,l-DAP, was determined at 1.95 Å. Surprisingly, the structure bound to the products revealed that HiDapE undergoes a significant conformational change in which the catalytic domain rotates ~50° and shifts ~10.1 Å (as measured at the position of the Zn atoms) relative to the dimerization domain. This heretofore unobserved closed conformation revealed significant movements within the catalytic domain compared to that of wild-type HiDapE, which results in effectively closing off access to the dinuclear Zn(II) active site with the succinate carboxylate moiety bridging the dinculear Zn(II) cluster in a μ-1,3 fashion forming a bis(μ-carboxylato)dizinc(II) core with a Zn–Zn distance of 3.8 Å. Surprisingly, His194.B, which is located on the dimerization domain of the opposing chain ~10.1 Å from the dinuclear Zn(II) active site, forms a hydrogen bond (2.9 Å) with the oxygen atom of succinic acid bound to Zn2, forming an oxyanion hole. As the closed structure forms upon substrate binding, the movement of His194.B by more than ~10 Å is critical, based on site-directed mutagenesis data, for activation of the scissile carbonyl carbon of the substrate for nucleophilic attack by a hydroxide nucleophile. Employing the HiDapE product-bound structure as the starting point, a reverse engineering approach called product-based transition-state modeling provided structural models for each major catalytic step. Finally, these data provide insight into the catalytic reaction mechanism and also the future design of new, potent inhibitors of DapE enzymes.

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

De novo designed ice-binding proteins from twist-constrained helices

Attaining molecular-level control over solidification processes is a crucial aspect of materials science. To control ice formation, organisms have evolved bewildering arrays of ice-binding proteins (IBPs), but these have poorly understood structure–activity relationships. We propose that reverse engineering using de novo computational protein design can shed light on structure–activity relationships of IBPs. We hypothesized that the model alpha-helical winter flounder antifreeze protein uses an unusual undertwisting of its alpha-helix to align its putative ice-binding threonine residues in exactly the same direction. We test this hypothesis by designing a series of straight three-helix bundles with an ice-binding helix projecting threonines and two supporting helices constraining the twist of the ice-binding helix. Our findings show that ice-recrystallization inhibition by the designed proteins increases with the degree of designed undertwisting, thus validating our hypothesis, and opening up avenues for the computational design of IBPs.

Science & Technology - Other Topics↗
DOE OSTI2019

Multi-degree of Freedom Energy Analysis for Identification of Failure Risk in Structural Components Subjected to Random Vibration and Shock Loading

When designing or analyzing a mechanical system, energy quantities provide insight into the severity of shock and vibration environments; however, the energy methods in the literature do not address localized behavior because energy quantities are usually computed for an entire structure. The main objective of this paper is to show how to compute the energy in the components of a mechanical system. The motivation for this work is that most systems fail functionally due to component failure, not because the primary structure was overloaded, and the ability to easily compute the spatial distribution of energy helps identify failure sensitive components. The quantity of interest is input energy. That input energy can be decoupled modally is well known. What is less appreciated is that input energy can be computed at the component level exactly, using the component effective modal mass. We show the steady state input energy can be decomposed both spatially and modally and computed using input power spectra. A numerical example illustrates the spatial and modal decomposition of input energy and its utility in identifying components at risk of damage in random vibration and shock environments. Our work shows that the modal properties of the structure and the spectral content of the input must be considered together to assess damage risk. Because input energy includes absorbed energy as well as relative kinetic energy and dissipated energy, it is the recommended energy quantity for assessing the severity for both random vibration and shock environments on a structure.

42 ENGINEERING↗
DOE OSTI2019

Semicoherent oxide heterointerfaces: Structure, properties, and implications

In the quest for enhanced functionality of all sorts, nanostructured materials are becoming ever more common. This is particularly true of oxide/oxide heterostructures in which the high density of interfaces has been implicated in enhanced properties and used to engineer strain in oxide composite structures. These interfaces are often characterized by a network of misfit dislocations that relieve the lattice mismatch strain between the two materials, and these dislocations themselves are often suggested as the source of either enhancements or degradation of properties. Despite the importance and pervasiveness of misfit dislocations, however, there is still much that is unknown about their structure and properties, particularly in oxide/oxide heterostructures. Here, we give a perspective on the importance of these dislocation networks and the need to interrogate their impact on functionality.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predicting Microstructural Void Nucleation in Discontinuous Fiber Composites through Coupled in-situ X-ray Tomography Experiments and Simulations

Composite materials have become widely used in engineering applications, in order to reduce the overall weight of structures while retaining their required strength. In this work, a composite material consisting of discontinuous glass fibers in a polypropylene matrix is studied at the microstructural level through coupled experiments and simulations, in order to uncover the mechanisms that cause damage to initiate in the microstructure under macroscopic tension. Specifically, we show how hydrostatic stresses in the matrix can be used as a metric to explain and predict the exact location of microvoid nucleation that occurs during damage initiation within the composite’s microstructure. Furthermore, this work provides evidence that hydrostatic stresses in the matrix can lead to coupled microvoid nucleation and early fiber breakage, and that small fragments of fibers can play an important role in the process of microvoid nucleation. These results significantly improve our understanding of the mechanics that drive the initiation of damage in the complex microstructures of discontinuous fiber reinforced thermoplastics, while also allowing scientists and engineers to predict the microstructural damage behavior of these composites at sub-fiber resolution and with high accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism

Alloying in 2D results in the development of new, diverse, and versatile systems with prospects in bandgap engineering, catalysis, and energy storage. Tailoring structural phase transitions using alloying is a novel idea with implications in designing all 2D device architecture as the structural phases in 2D materials such as transition metal dichalcogenides are correlated with electronic phases. In this paper, this study develops a new growth strategy employing chemical vapor deposition to grow monolayer 2D alloys of Re-doped MoSe 2 with show composition tunable structural phase variations. The compositions where the phase transition is observed agree well with the theoretical predictions for these 2D systems. Finally, it is also shown that in addition to the predicted new electronic phases, these systems also provide opportunities to study novel phenomena such as magnetism which broadens the range of their applications.

2D materials↗
DOE OSTI2019

Magnetism in iridate heterostructures leveraged by structural distortions

Abstract Fundamental control of magnetic coupling through heterostructure morphology is a prerequisite for rational engineering of magnetic ground states. We report the tuning of magnetic interactions in superlattices composed of single and bilayers of SrIrO 3 inter-spaced with SrTiO 3 in analogy to the Ruddlesden-Popper series iridates. Magnetic scattering shows predominately c -axis antiferromagnetic orientation of the magnetic moments for the bilayer, as in Sr 3 Ir 2 O 7 . However, the magnetic excitation gap, measured by resonant inelastic x-ray scattering, is quite different between the two structures, evidencing a significant change in the stability of the competing magnetic phases. In contrast, the single layer iridate hosts a more bulk-like gap. We find these changes are driven by bending of the c -axis Ir-O-Ir bond, which is much weaker in the single layer, and subsequent local environment changes, evidenced through x-ray diffraction and magnetic excitation modeling. Our findings demonstrate how large changes in the magnetic interactions can be tailored and probed in spin-orbit coupled heterostructures by engineering subtle structural modulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Taming Molecular Folding: Anion-Templated Foldamers with Tunable Quaternary Structures

Higher-order foldamers represent a unique class of supramolecules at the forefront of molecular design. Herein we control quaternary folding using a novel approach that combines halogen bonding (XBing) and hydrogen bonding (HBing). We present the first anion-templated double helices induced by halogen bonds (XBs) and stabilized by “hydrogen bond enhanced halogen bonds” (HBeXBs). Our findings demonstrate that the number and orientation of hydrogen bond (HB) and XB donors significantly affect the quaternary structure and guest selectivity of two similar oligomers. Finally, this research offers new design elements to engineer foldamers and tailor their quaternary structure for specific guest binding.

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

Unraveling Anion-Specific Inhibition and Structural Modulation of Gibbsite Crystallization: Implications for Aluminum Mobility in Natural and Engineered Systems

Gibbsite (α-Al(OH) 3 , sometimes designated as γ-Al(OH) 3 ) plays a crucial role in the chemistry of aluminum in the environment and industry, yet its crystallization behavior under multianionic conditions is not well understood. Here, in this study, we investigate how six common anions─fluoride (F – ), chloride (Cl – ), bromide (Br – ), nitrate (NO 3 – ), sulfate (SO 4 2– ), and phosphate (PO 4 3– )─influence the mineralization, structure, and morphology of gibbsite at room temperature. The results show that PO 4 3– , SO 4 2– , and F – strongly inhibit gibbsite formation, stabilizing amorphous or alternative crystalline phases such as nordstrandite and cryolite. On the contrary, Cl – , Br – , and NO 3 – allow partial to complete crystallization of gibbsite without significant morphological changes. Solid-state 27 Al magic angle spinning nuclear magnetic resonance provides crucial insight into aluminum coordination environments in both crystalline and amorphous phases, distinguishing between octahedral, pentahedral, and tetrahedral Al species. The density functional theory calculations reveal a direct correlation between the Al–X bond strength and the inhibition of crystallization, following the order: PO 4 3– > SO 4 2– > F – > NO 3 – > Cl – > Br – . These findings offer molecular-scale insights into anion-specific effects on aluminum hydroxide nucleation and transformation, improving the understanding of gibbsite formation and aluminum cycling in soils, phosphate retention, contaminant immobilization, and waste treatment strategies in nuclear and industrial settings. These insights can also guide the controlled synthesis of aluminum hydroxide materials with tailored crystallinity and morphology via liquid-assisted methods.

Anions effect↗
DOE OSTI2019

Crystal engineering with DNA

This Review chronicles over two decades of research into creating a genetic code for crystal engineering. Rather than directing biological processes, this code uses synthetic forms of DNA to programme the assembly of nanoparticles and microparticles into 1D, 2D and 3D crystalline architectures, in which almost every aspect of the resultant structures can be systematically controlled. Within this conceptual framework, the structural and functional advances are described in an effort to define the present level of sophistication and to predict future directions of the platform. These advances include exotic structures with programmable lattice symmetries and well-defined crystal habits, responsive materials that leverage the intrinsic properties of nucleic acids to manipulate structures on demand, nanoparticle superlattices grown epitaxially from surfaces and colloidal crystals that offer insights into light–matter interactions. Looking forward, we challenge the community to leverage the extraordinary structural control afforded by crystal engineering with DNA to synthesize classes of functional materials that push beyond what has been possible with naturally occurring crystalline materials or those made by more conventional strategies.

catalysis (homogeneous), solar (photovoltaic), bio↗
DOE OSTI2024

Molecular Precision Engineering for Efficient Binary Organic Photovoltaics through Energy Level and Fibrillar Structure Modulation

Adjusting the energy levels and fibrillar morphology is paramount to enhancing the power conversion efficiency (PCE) of organic solar cells (OSCs). In the present study, an increase in the open-circuit voltage (VOC) is facilitated through the elongation of the alkyl chain within AQx (namely AQx-8), aiming to decrease the free volume ratio (FVR). This reduction in FVR attenuates electron-phonon coupling, thereby augmenting emission efficiency and diminishing the non-radiative energy loss (ΔEnr). To further refine the energy levels and morphological characteristics, the external undecyl chain of AQx-8 is substituted with a shorter carbon chain and cyclohexane noted for its considerable steric hindrance (AQx-H). Additionally, this alteration significantly mitigates intermolecular aggregation, expands the bandgap, and elevates the lowest unoccupied molecular orbital (LUMO) energy level, culminating in an elevated VOC of 0.923 V in devices based on AQx-H. Morphological analysis reveals that blends based on AQx-H exhibit an enhanced multi-length-scale fibrillar structure, which is conducive to exciton dissociation and charge transport, thereby contributing to a high fill factor (FF) nearing 80%. Consequently, this study reports one of the highest binary PCEs documented, standing at 19.5% (with certification at 19.0%).

14 SOLAR ENERGY↗
DOE OSTI2016

High-Q lattice mode matched structural resonances in terahertz metasurfaces

The quality (Q) factor of metamaterial resonances is limited by the radiative and non-radiative losses. At terahertz frequencies, the dominant loss channel is radiative in nature since the non-radiative losses are low due to high conductivity of metals. Radiative losses could be suppressed by engineering the meta-atom structure. However, such suppression usually occurs at the fundamental resonance mode which is typically a closed mode resonance such as an inductive-capacitive resonance or a Fano resonance. Here, we report an order of magnitude enhancement in Q factor of all the structural eigenresonances of a split-ring resonator fueled by the lattice mode matching. We match the fundamental order diffractive mode to each of the odd and even eigenresonances, thus leading to a tremendous line-narrowing of all the resonances. Such precise tailoring and control of the structural resonances in a metasurface lattice could have potential applications in low-loss devices, sensing, and design of high-Q metamaterial cavities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Grizzly Development for Light Water Reactor and Advanced Reactor Applications in Fiscal Year 2021

This report summarizes work performed during Fiscal Year (FY) 2021 at Idaho National Laboratory (INL) for the U.S. Department of Energy’s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled “MS-21IN050106 - Structural Materials - INL.” This effort mainly focused on development and application of capabilities for engineering-scale analysis of nuclear reactor structural components in the Grizzly and BlackBear codes. These efforts include performance improvements and application of models for high-temperature component response, cluster dynamics modeling of precipitation in light water reactor pressure vessel steel, engineering-scale capability development in the areas of concrete simulation and reactor pressure vessel analysis, and preparation for and conducting an independent assessment of the adherence of these codes to software quality standards.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Genetically engineered poplar wood effectively enhances the efficiency of deep eutectic solvent-mediated one-pot processing

Although lignocellulosic biomass is a renewable resource with the potential to replace fossil-derived fuels and chemicals, its recalcitrance, largely due to lignin, limits its utilization. Recent advancements in genetic engineering have produced transgenic trees with reduced lignin content and/or modified lignin structure without compromising growth traits. Here, three engineered poplar varieties are evaluated as feedstocks using a biocompatible one-pot deep eutectic solvent-mediated process that integrates biomass fractionation and enzymatic saccharification within a single reactor, eliminating water washing and reconditioning. All transgenic poplars exhibit higher fermentable sugar yields than wild-type (WT) trees. Notably, QsuB poplar, incorporating 3,4-dihydroxybenzoate in lignin, achieves the highest glucose conversion yield of 91.3% (vs. 73.0% from WT). AT5 and MdCHS3 poplars, incorporating ferulate esters and naringenin, also demonstrate improved glucose yields (86.7 and 84.7%, respectively), confirming reduced biomass recalcitrance. Additionally, residual lignins are valorized via hydrogenolysis into phenolic compounds, with comparable alkylphenol production across all lines. These findings demonstrate that the transgenic poplar lines not only serve as superior feedstocks for sugar conversion but also provide a rich resource for phenolic compound production, enhancing the operational and economic viability of integrated biorefinery processes.

biomasses↗
DOE OSTI2022

Control of structure and spin texture in the van der Waals layered magnet CrSBr

Controlling magnetism at nanometer length scales is essential for realizing high-performance spintronic, magneto-electric and topological devices and creating on-demand spin Hamiltonians probing fundamental concepts in physics. Van der Waals (vdW)-bonded layered magnets offer exceptional opportunities for such spin texture engineering. Here, we demonstrate nanoscale structural control in the layered magnet CrSBr with the potential to create spin patterns without the environmental sensitivity that has hindered such manipulations in other vdW magnets. We drive a local phase transformation using an electron beam that moves atoms and exchanges bond directions, effectively creating regions that have vertical vdW layers embedded within the initial horizontally vdW bonded exfoliated flakes. We calculate that the newly formed two-dimensional structure is ferromagnetically ordered in-plane with an energy gap in the visible spectrum, and weak antiferromagnetism between the planes, suggesting possibilities for creating spin textures and quantum magnetic phases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

A Deep Exon Cryptic Splice Site Promotes Aberrant Intron Retention in a Von Willebrand Disease Patient

A translationally silent single nucleotide mutation in exon 44 (E44) of the von Willebrand factor (VWF) gene is associated with inefficient removal of intron 44 in a von Willebrand disease (VWD) patient. This intron retention (IR) event was previously attributed to reordered E44 secondary structure that sequesters the normal splice donor site. We propose an alternative mechanism: the mutation introduces a cryptic splice donor site that interferes with the function of the annotated site to favor IR. We evaluated both models using minigene splicing reporters engineered to vary in secondary structure and/or cryptic splice site content. Analysis of splicing efficiency in transfected K562 cells suggested that the mutation-generated cryptic splice site in E44 was sufficient to induce substantial IR. Mutations predicted to vary secondary structure at the annotated site also had modest effects on IR and shifted the balance of residual splicing between the cryptic site and annotated site, supporting competition among the sites. Further studies demonstrated that introduction of cryptic splice donor motifs at other positions in E44 did not promote IR, indicating that interference with the annotated site is context dependent. We conclude that mutant deep exon splice sites can interfere with proper splicing by inducing IR.

60 APPLIED LIFE SCIENCES↗