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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A novel in vivo mouse intervertebral disc degeneration model induced by compressive suture

Intervertebral disc degeneration (IDD) is the root cause of many musculoskeletal disorders of the spine. However, the etiology of IDD is complex and still not well understood. Animal models of IDD would be useful in deciphering the underlying mechanisms. But the existing animal models have their limitations. Therefore, to establish a novel mouse model that can simulate the human IDD process in vivo, we proposed to carefully circumcise the 2 mm-wide tail skin and then compressively sutured the defect with a simple end-to-end suture to exert excessive pressure on the disc. After 1-week, 2-week, and 4-week compression, the mice were sacrificed and the intervertebral discs were harvested for tissue analysis. The radiological, morphological, and molecular modifications of intervertebral discs were measured to characterize this model. Radiologically, the water content of the intervertebral disc decreased significantly after 2-week compression. Morphologically, the nucleus pulposus showed a decrease in volume and the number of notochordal cells. The compressive suture also broke the balance between anabolic and catabolic enzymes in nucleus pulposus, which led to the remodeling of the extracellular matrix in nucleus pulposus as the content of aggrecan and collagen II decreased. The compressive suture could induce intervertebral discs degeneration in a more reasonable way, which was solely influenced by mechanical loading, as the mice caudal vertebrae still moved freely after the operation. This kind of animal model could be adapted as a reliable in vivo mouse IDD model for the research regarding the etiology and treatments of IDD.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Drosophila models to study causative genes for human rare intractable neurological diseases

Highlights: • Drosophila models targeting some ALS-causing genes are described. • Drosophila models targeting some CMT-causing genes are described. • Drosophila models targeting some Sotos syndrome-causing genes are described. • Genes and pathways that commonly interact with ALS- and/or CMT-causing genes are described. Drosophila is emerging as a convenient model for investigating human diseases. Functional homologues of almost 75% of human disease-related genes are found in Drosophila. Amyotrophic lateral sclerosis (ALS) is a severe neurodegenerative disease that causes defects in motoneurons. Charcot-Marie-Tooth disease (CMT) is one of the most commonly found inherited neuropathies affecting both motor and sensory neurons. No effective therapy has been established for either of these diseases. In this review, after overviewing ALS, Drosophila models targeting several ALS-causing genes, including TDP-43, FUS and Ubiquilin2, are described with their genetic interactants. Then, after overviewing CMT, examples of Drosophila models targeting several CMT-causing genes, including mitochondria-related genes and FIG 4, are also described with their genetic interactants. In addition, we introduce Sotos syndrome caused by mutations in the epigenetic regulator gene NSD1. Lastly, several genes and pathways that commonly interact with ALS- and/or CMT-causing genes are described. In the case of ALS and CMT that have many causative genes, it may be not practical to perform gene therapy for each of the many disease-causing genes. The possible uses of the common genes and pathways as novel diagnosis markers and effective therapeutic targets are discussed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Vector-level feedforward control of LPBF melt pool area using a physics-based thermal model

Laser powder bed fusion (LPBF) is an additive manufacturing technique that has gained popularity thanks to its ability to produce geometrically complex, fully dense metal parts. However, these parts are prone to internal defects and geometric inaccuracies, stemming in part from variations in the melt pool. Here, this paper proposes a novel vector-level feedforward control framework for regulating melt pool area in LPBF. By decoupling part-scale thermal behavior from small-scale melt pool physics, the controller provides a scale-agnostic prediction of melt pool area and efficient optimization over it. This is done by operating on two coupled lightweight models: a finite-difference thermal model that efficiently captures vector-level temperature fields and a reduced-order, analytical melt pool model. Each model is calibrated separately with minimal single-track and 2D experiments, and the framework is validated on a complex 3D geometry in both Inconel 718 and 316L stainless steel. Results showed that feedforward vector-level laser power scheduling reduced geometric inaccuracy in key dimensions by 62%, overall porosity by 16.5%, and photodiode root-mean-squared deviation by 38.5% on average. Overall, this modular, data-efficient approach demonstrates that proactively compensating for known thermal effects can significantly improve part quality while remaining computationally efficient and readily extensible to other materials and machines.

Additive manufacturing↗
DOE OSTI2025

Modeling active nematics via the nematic locking principle

Active nematic systems consist of rod-like internally driven subunits that interact with one another to form large-scale coherent flows. They are important examples of far-from-equilibrium fluids, which exhibit a wealth of nonlinear behavior. This includes active turbulence, in which topological defects in the nematic order braid around one another in a chaotic fashion. One of the most studied examples of active nematics consists of a dense two-dimensional layer of microtubules, crosslinked by kinesin molecular motors that inject extensile deformations into the fluid. Though numerous theoretical studies have modeled microtubule-based active nematics, no consensus has emerged on how to fully and quantitatively capture the features of the experimental system. Here, to better understand the theoretical foundations for modeling this system, we propose a fundamental principle we call the nematic locking principle—individual microtubules cannot rotate without all neighboring microtubules also rotating. Physically, this is justified by the high density of the microtubules, their elongated nature, and their corresponding steric interactions. We assert that the nematic locking principle holds throughout the majority of the material, but breaks down in the neighborhood of topological defects and other regions of low density. We derive the most general nematic transport equation consistent with this principle and also derive the most general term that violates it, introducing fracturing into the material. We then examine the standard Beris–Edwards approach, commonly used to model this system, and show that it violates the nematic locking principle throughout the majority of the material due to fracturing. We then propose a modification to the Beris–Edwards model that enforces nematic locking nearly everywhere. This modification shuts off fracturing except in regions where the order parameter (a proxy for density) is reduced. In these regions fracturing is turned on. The resulting simulations in turn show strong nematic locking throughout the bulk of the material, with narrow bands of fracturing, consistent with experimental observation. One additional advantage of enforcing nematic locking is that nontrivial stationary state solutions, common in Beris–Edwards simulations but not seen in experiments, are eliminated.

Mitchell, Kevin A. [Univ. of California, Merced, C↗
NASA NTRS2020

A 3D Model to Predict Explicit Morphologies and Volume Fraction of Lack-of-Fusion Pores Generated in Selective Laser Melting Processes

The performance of an additively manufactured (AM) component is dependent on the distribution of process-induced defects in addition to the complex microstructure of the material, surface roughness of the component and the process-induced residual stresses. For instance, it has been well demonstrated that lack-of-fusion (LoF) pores produced in the selective laser melting (SLM) AM process can significantly limit the fatigue performance of the material. Although two-dimensional (2D) models exist to predict the 2D profiles of LoF pores, the 2D pore profiles cannot be directly inserted into a three-dimensional (3D) microstructure domain that is output from several prevailing process simulation packages. A few commercial packages that simulate the SLM process can predict LoF pores in a 3D domain, but the morphologies of LoF pores are voxelated and hence do not capture sharp corners of the pores, thereby obviating their use in fatigue crack initiation studies. In order to address the aforementioned gaps, a high-fidelity model that predicts not only the volume fraction, but also the explicit 3D morphologies and spatial distributions of LoF pores has been developed using a computer aided design-based environment. The model has been partially validated for Ti-6Al-4V alloy by comparing the predictions of the volume fraction of LoF pores predicted by the model with experimental data obtained from the literature. Absolute error in predicted volume fraction of LoF pores varied between 5.16% and 1.87% for energy density values between 13 J/mm3 and 45 J/mm3 where a significant amount (over 3% volume fraction) of LoF porosity was measured. The absolute error was within 1.87% for energy density values greater than 45 J/mm3.

Saikumar R. Yeratapally↗
DOE OSTI2019

Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN 2 :O

We report the opportunity for enhanced functional properties in semiconductor solid solutions has attracted vast scientific interest for a variety of novel applications. However, the functional versatility originating from the additional degrees of freedom due to atomic composition and ordering comes along with new challenges in characterization and modeling. Developing predictive synthesis-structure-property relationships is prerequisite for effective materials design strategies. Here, a first-principles based model for property prediction in such complex semiconductor materials is presented. This framework incorporates nonequilibrium synthesis, dopants and defects, and the change of the electronic structure with composition and short range order. This approach is applied to ZnSnN 2 (ZTN) which has attracted recent interest for photovoltaics. The unintentional oxygen incorporation and its correlation with the cation stoichiometry leads to the formation of a solid solution with dual sublattice mixing. A nonmonotonic doping behavior as a function of the composition is uncovered. Finally, the degenerate doping of near-stoichiometric ZTN, which is detrimental for potential applications, can be lowered into the 10 17 cm -3 range in highly off-stoichiometric material, in quantitative agreement with experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cooling dynamics of two titanium alloys during laser powder bed fusion probed with in situ X-ray imaging and diffraction

Metal parts produced by laser powder bed fusion (LPBF) additive manufacturing exhibit characteristic microstructures comparable to those observed in laser welding. The primary cause of this characteristic microstructure is rapid, localized heating and cooling cycles, which result in extreme thermal gradients where material solidification is followed by fast cooling in the solid state. The final microstructure and mechanical performance are also influenced by pore formation caused by melt pool fluid dynamics. Here, we use high speed, in situ X-ray diffraction to probe the kinetics of cooling and solid-solid phase transitions after laser melting in two aerospace titanium alloys: Ti-6Al-4V, an α + β alloy; and Ti-5Al-5V-5Mo-3Cr, a near-β alloy. We complement these diffraction studies with in situ X-ray imaging to probe melt pool dynamics and pore formation. From these two complementary probes, we quantify pore formation during melting and the subsequent microstructural evolution as the material rapidly cools after solidification. These results are critical for understanding defect formation and residual stress development in different titanium alloys under LPBF conditions and can help inform process models to predict final part performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revealing nano-scale lattice distortions in implanted material with 3D Bragg ptychography

Small ion-irradiation-induced defects can dramatically alter material properties and speed up degradation. Unfortunately, most of the defects irradiation creates are below the visibility limit of state-of-the-art microscopy. As such, our understanding of their impact is largely based on simulations with major unknowns. Here we present an x-ray crystalline microscopy approach, able to image with high sensitivity, nano-scale 3D resolution and extended field of view, the lattice strains and tilts in crystalline materials. Using this enhanced Bragg ptychography tool, we study the damage helium-ion-irradiation produces in tungsten, revealing a series of crystalline details in the 3D sample. Our results lead to the conclusions that few-atom-large ‘invisible’ defects are likely isotropic in orientation and homogeneously distributed. A partially defect-denuded region is observed close to a grain boundary. These findings open up exciting perspectives for the modelling of irradiation damage and the detailed analysis of crystalline properties in complex materials.

42 ENGINEERING↗
DOE OSTI2021

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗
DOE OSTI2024

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗
DOE OSTI2020

Residual lattice strain in quartzites as a potential palaeo-piezometer

SUMMARY If a crystal lattice is subjected to a stress, it becomes distorted and no longer represents the ideal crystal symmetry, and if the stress introduces defects such as dislocations, some of this distortion is preserved after the applied stress is removed. In this study, we investigate lattice distortion in quartz at the micron scale with synchrotron X-ray Laue diffraction. From Laue images the local deviatoric strain tensor is derived and corresponding stresses are calculated based on elastic properties. The method is applied to metasedimentary quartzites from the Bergell Alps that were deformed at conditions of greenschist facies metamorphism. The residual palaeostrain is represented in maps of the deviatoric strain tensor components and with deviatoric strain axis pole figures. Data suggest overall shortening perpendicular to the schistosity plane but with considerable asymmetry relative to foliation and lineation, probably attributed to simple shear. Crystallographic pole figures from Laue diffraction agree with neutron diffraction and EBSD measurements and display quartz c-axes girdle distributions with maxima also perpendicular to schistosity. The method shows promise to be used as a palaeo-piezometer to unravel the stress field during tectonic deformation.

58 GEOSCIENCES↗
DOE OSTI2019

A nucleotide-dependent oligomerization of the Escherichia coli replication initiator DnaA requires residue His136 for remodeling of the chromosomal origin

Escherichia coli replication initiator protein DnaA binds ATP with high affinity but the amount of ATP required to initiate replication greatly exceeds the amount required for binding. Previously, we showed that ATP-DnaA, not ADP-DnaA, undergoes a conformational change at the higher nucleotide concentration, which allows DnaA oligomerization at the replication origin but the association state remains unclear. Here, we used Small Angle X-ray Scattering (SAXS) to investigate oligomerization of DnaA in solution. Whereas ADP-DnaA was predominantly monomeric, AMP–PNP–DnaA (a non-hydrolysable ATP-analog bound-DnaA) was oligomeric, primarily dimeric. Functional studies using DnaA mutants revealed that DnaA(H136Q) is defective in initiating replication in vivo. The mutant retains high-affinity ATP binding, but was defective in producing replication-competent initiation complexes. Docking of ATP on a structure of E. coli DnaA, modeled upon the crystallographic structure of Aquifex aeolicus DnaA, predicts a hydrogen bond between ATP and imidazole ring of His136, which is disrupted when Gln is present at position 136. SAXS performed on AMP–PNP–DnaA (H136Q) indicates that the protein has lost its ability to form oligomers. These results show the importance of high ATP in DnaA oligomerization and its dependence on the His136 residue.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Gaussian approximation potential for amorphous Si : H

Hydrogenation of amorphous silicon (a–Si : H) is critical for reducing defect densities, passivating midgap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modeling the atomic-scale structure of this material is critical to understanding these processes, which in turn is needed to describe c–Si/a–Si : H heterojunctions that are at the heart of modern solar cells with world-record efficiency. Density functional theory (DFT) studies achieve the required high accuracy but are limited to moderate system sizes of 100 atoms or so by their high computational cost. Simulations of amorphous materials have been hindered by this high cost because large structural models are required to capture the medium-range order that is characteristic of such materials. Empirical potential models are much faster, but their accuracy is not sufficient to correctly describe the frustrated local structure. Data-driven, machine-learned interatomic potentials have broken this impasse and have been highly successful in describing a variety of amorphous materials in their elemental phase. Here, we extend the Gaussian approximation potential (GAP) for silicon by incorporating the interaction with hydrogen, thereby significantly improving the degree of realism with which amorphous silicon can be modeled. We show that our Si : H GAP enables the simulation of hydrogenated silicon with an accuracy very close to DFT but with computational expense and run times reduced by several orders of magnitude for large structures. Here, we demonstrate the capabilities of the Si : H GAP by creating models of hydrogenated liquid and amorphous silicon and showing that their energies, forces, and stresses are in excellent agreement with DFT results, and their structure as captured by bond and angle distributions are in agreement with both DFT and experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EMC3 regulates trafficking and pulmonary toxicity of the SFTPC I73T mutation associated with interstitial lung disease

The most common mutation in surfactant protein C gene (SFTPC), SFTPC I73T , causes interstitial lung disease with few therapeutic options. We previously demonstrated that EMC3, an important component of the multiprotein endoplasmic reticulum membrane complex (EMC), is required for surfactant homeostasis in alveolar type 2 epithelial (AT2) cells at birth. In the present study, we investigated the role of EMC3 in the control of SFTPC I73T metabolism and its associated alveolar dysfunction. Using a knock-in mouse model phenocopying the I73T mutation, we demonstrated that conditional deletion of Emc3 in AT2 cells rescued alveolar remodeling/simplification defects in neonatal and adult mice. Proteomic analysis revealed that Emc3 depletion reversed the disruption of vesicle trafficking pathways and rescued the mitochondrial dysfunction associated with I73T mutation. Affinity mass spectrometry analysis identified potential EMC3 interacting proteins in lung AT2 cells, including Valosin Containing Protein (VCP) and its interactors. Treatment of Sftpc I73T knock-in mice and SFTPC I73T expressing iAT2 cells derived from SFTPC I73T patient-specific iPSCs with the specific VCP inhibitor CB5083 restored alveolar structure and SFTPC I73T trafficking respectively. Taken together, the present work identifies the EMC complex and VCP in the metabolism of the disease-associated SFTPC I73T mutant, providing novel therapeutical targets for SFTPC I73T -associated interstitial lung disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Quantum Levitation of Fuel Capsules for Inertial Confinement Fusion

A major current challenge of the inertial confinement fusion (ICF) campaign is implosion perturbation due to fuel capsule support. Our current approach to hold ICF fuel capsules inside hohlraums is to sandwich a capsule between two thin polymeric films, referred to as tents. In addition to tents, variants of thin fibers have been used in some target designs to hold the capsule. Both tents and fibers cause strong implosion perturbations. An ideal solution to this problem is to hold the capsule inside the hohlraum by levitation, eliminating the perturbation-causing mechanical support. The goal of this project was to demonstrate a path to such an ideal capsule support solution based on quantum (superconducting) levitation. In our approach, the outer surface of the capsule is coated with a thin (about 100 nm) superconducting layer of MgB2, which is currently the most promising superconducting material candidate for this application. Magnetic coils outside the hohlraum are used to levitate and position the capsule in the center of the hohlraum. The scope of this project was limited to the first and arguably most critical step toward quantum levitation of ICF fuel capsules: the demonstration of thin-film superconductor coatings through a better understanding of the physics of defect- and interface-dominated superconducting behavior of ultrathin films. Specific objectives were (i) to develop a method for deposition of smooth and uniform thin films of MgB2 on ICF-scale spherical capsules; (ii) to better understand effects of film thickness, interfaces, and lattice defects on superconducting properties of MgB2; (iii) to perform cryogenic levitation experiments; and (iv) to develop a levitation model. All these objectives were met.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Literary review and modeling outlook for radiation damage in fused-silica optical fibers

The purpose of this document is to distill, from literature, the effects of radiation damage in fused-silica optical fibers. This information will be used to design a theoretical framework capable of predictive modeling that will be published elsewhere. By inspection of the relevant literature, the devised method is calculation of defect amorphous structures by molecular dynamic techniques, and computation of the macroscopic dielectric function using density functional theory. The dielectric function is then used to directly compute the transmittance of the core material before and after irradiation via solution of Maxwell’s equations in a homogeneous medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Understanding the effect of crystal anisotropy on grain growth, texturing and transport via the orthorhombic ?-U system [Slides]

The alpha phase of uranium exhibits the orthorhombic crystal structure, resulting in significant physical property anisotropy. These complex properties make the material challenging to work with in engineering settings but provide a rich arena to investigate the fundamental, multi-scale effects of anisotropy on physical behaviors such as grain growth and microstructure evolution under irradiation. We apply molecular dynamics and phase field modeling to study mass transport and grain growth in alpha-uranium. We characterize the mobilities of crystalline defects and the interfacial energy, and We find that the grain boundary energy is highly variable depending on the interface structure and that the relative rates of defect transport change with temperature. We also find that anisotropic thermal expansion has a significant impact on grain growth kinetics and texture development. Our results are used to explain experimental observations and to provide a basis for further hypotheses into the complex physical behavior of alpha-uranium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1976

Crack-growth analysis

Flexible, adaptable, integrative routine, computer program incorporates Collipriest-Ehret and Paris-Forman equations. Calculates growth from initial defect size and terminates calculation when crack is sufficiently large for critical condition. Wheeler, Willenborg, and Grumman Closure models are available.

Bianca, C.↗