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DOE OSTI2016

TrxR2 deficiencies promote chondrogenic differentiation and induce apoptosis of chondrocytes through mitochondrial reactive oxygen species

Thioredoxin reductase 2 (TrxR2) is a selenium (Se) containing protein. Se deficiency is associated with an endemic osteoarthropathy characterized by impaired cartilage formation. It is unclear whether TrxR2 have roles in cartilage function. We examined the effects of TrxR2 on chondrogenic ATDC5 cells through shRNA-mediated gene silencing of TrxR2. We demonstrated TrxR2 deficiencies could enhance chondrogenic differentiation and apoptosis of ATDC5 cells. TrxR2 deficiencies increased accumulation of cartilage glycosaminoglycans (GAGs) and mineralization. TrxR2 deficiencies also stimulated expression of extracellular (ECM) gene including Collagen II and Aggrecan. The enhanced chondrogenic properties were further confirmed by activation of Akt signaling which are required for chondrogenesis. In addition, TrxR2 deficiencies promoted chondrocyte proliferation through acceleration of cell cycle progression by increase in both S and G2/M phase cell distribution accompanied with induction of parathyroid hormone-related protein (PTHrP). Moreover, TrxR2 deficiencies induced chondrocyte death via apoptosis and increased cell sensitivity to exogenous oxidative stress. Furthermore, TrxR2 deficiencies induced emission of mitochondrial reactive oxygen species (ROS) without alteration of mitochondrial membrane potential and intracellular ATP content. Finally, treatment of TrxR2 deficiency cells with N-acetylcysteine (NAC) inhibited mitochondrial ROS production and chondrocyte apoptosis. NAC also prevented chondrogenic differentiation of TrxR2 deficiency cells by suppression of ECM gene expression, GAGs accumulation and mineralization, as well as attenuation of Akt signaling. Thus, TrxR2-mediated mitochondrial integrity is indispensable for chondrogenic differentiation of ATDC5 cells. TrxR2 deficiency-induced impaired proliferation and death of chondrocytes may be the pathological mechanism of the osteoarthropathy due to Se deficiency. Notably, this study also uncover the roles of mitochondrial ROS which could stimulate cartilage ECM synthesis that offer novel insights for development of therapeutic agent to prevent cartilage degeneration in human disease. - Highlights: • TrxR2 deficiencies enhance chondrogenic differentiation. • TrxR2 deficiencies stimulate chondrocyte proliferation. • TrxR2 deficiencies induce chondrocyte apoptosis. • TrxR2 deficiencies increase emission of mitochondrial ROS. • Mitochondrial ROS regulate chondrocyte proliferation, differentiation, and apoptosis.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Radioactive molecules as laboratories of fundamental physics

Radioactive molecules provide a new platform in the search for new physics, at energy scales complementary to those probed by high-energy particle colliders. Here, by combining enhancements from nuclear properties with the sensitivity and control offered by molecular structure, experiments with radioactive molecules offer great reach in the search for physics beyond the standard model. Progress in this field is being driven by advances in the production and control of radioactive molecules, alongside the development of new experimental tools and theoretical techniques. In this Perspective, we discuss the current status and future prospects of this rapidly developing, interdisciplinary field at the intersection of nuclear physics, atomic and molecular physics and particle physics.

Jadbabaie, A. [Massachusetts Institute of Technolo↗

DOE OSTI2021

Scalable nanomanufacturing of chalcogenide inks: a case study on thermoelectric V–VI nanoplates

Solution-processed semiconducting main-group chalcogenides (MMCs) have attracted increasing research interest for next-generation device technologies owing to their unique nanostructures and superior properties. To achieve the full potential of MMCs, the development of highly universal, scalable, and sustainable synthesis and processing methods of chalcogenide particles is thus becoming progressively more important. Here we studied scalable factors for the synthesis of two-dimensional (2D) V–VI chalcogenide nanoplates (M 2 Q 3 : M = Sb, Bi; Q = Se, Te) and systematically investigated their colloidal behaviour and chemical stability. Based on a solvent engineering technique, we demonstrated scale-up syntheses of MMCs up to a 900% increase of batch size compared with conventional hydrazine-based gram-level syntheses, and such a scalable approach is highly applicable to various binary and ternary MMCs. Furthermore, we studied the stability of printable chalcogenide nanoparticle inks with several formulation factors including solvents, additives, and pH values, resulting in inks with high chemical stability (>4 months). As a proof of concept, we applied our solution-processed chalcogenide particles to multiple additive manufacturing methods, confirming the high printability and processability of MMC inks. Furthermore, the ability to combine the top-down designing freedom of additive manufacturing with bottom-up scalable synthesis of chalcogenide particles promises great opportunities for large-scale design and manufacturing of chalcogenide-based functional devices for broad application.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Advances in metal–organic framework-based hydrogel materials: preparation, properties and applications

Although metal–organic frameworks (MOFs) with intriguing physiochemical properties have recently attracted increasing attention of researchers, MOFs have not adequately achieved various applications due to their instability and unsatisfactory processability. Hence, MOF-based composites as well as structurally novel MOFs have been established to solve this challenge. Recently, some efforts have been made for the development of MOF-based hydrogels. They exhibit excellent properties compared to initial MOFs in many ways (e.g., mechanical strength, absorption capacity and total pore volume). In this review, the up-to-date research progress of MOF-based hydrogels will be briefly summarized. Here, we mainly focus on expounding the classification of MOF-based hydrogels and their related synergistic effects. As to details, we will provide a conspectus of laconic and latest approaches for the synthesis of MOF-based hydrogels, focusing on composite systems, mechanism research, and stability. In addition, the applications of MOF-based hydrogels have been widely discussed, particularly in the environmental, energy and medical aspects. It is hoped that the detailed description of this review can help researchers working on MOF-based hydrogels to develop more novel composite materials and investigate their wider application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Highly sensitive simple homodyne phase detector for ultrasonic pulse-echo measurements

Progress in microelectronic technology has allowed us to design and develop a simple but, professional quality instrument for ultrasonic pulse-echo probing of the elastic properties of materials. The heart of this interfer- ometer lies in the AD8302 microchip, a gain and phase detector from Analog Devices, Inc. The interferometer was tested by measuring the temperature dependences of the ultrasound speed and attenuation in a ferro- electric KTa 0.92 Nb 0.08 O 3 (KTN) crystal at a frequency of about 40 MHz. These tests demonstrated that our instrument is capable of detecting the relative changes in the sound speed v on the level of Δv/v ~ 10 –7 . In addition, the ultrasound attenuation revealed new features in the development of the low-temperature structure of the ferroelectric KTN crystal.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2017

Interface-induced phenomena in magnetism

Our article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially-driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on recent progress, identifying the most exciting new scientific results and pointing to promising future research directions. It starts with an introduction and overview of how basic magnetic properties are affected by interfaces, then turns to a discussion of charge and spin transport through and near interfaces and how these can be used to control the properties of the magnetic layer. Important concepts include spin accumulation, spin currents, spin transfer torque, and spin pumping. We provide an overview for the current state of knowledge and existing review literature on interfacial effects such as exchange bias, exchange spring magnets, spin Hall effect, oxide heterostructures, and topological insulators. Our article highlights recent discoveries of interface-induced magnetism and non-collinear spin textures, non-linear dynamics including spin torque transfer and magnetization reversal induced by interfaces, and interfacial effects in ultrafast magnetization processes.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Review—Ultra-Wide-Bandgap AlGaN Power Electronic Devices

“Ultra” wide-bandgap semiconductors are an emerging class of materials with bandgaps greater than that of gallium nitride (EG > 3.4 eV) that may ultimately benefit a wide range of applications, including switching power conversion, pulsed power, RF electronics, UV optoelectronics, and quantum information. This paper describes the progress made to date at Sandia National Laboratories to develop one of these materials, aluminum gallium nitride, targeted toward high-power devices. The advantageous material properties of AlGaN are reviewed, questions concerning epitaxial growth and defect physics are covered, and the processing and performance of vertical- and lateral-geometry devices are described. The paper concludes with an assessment of the outlook for AlGaN, including outstanding research opportunities and a brief discussion of other potential applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

DPC Disposal Thermal Scoping Analysis

This is a progress report on thermal modeling for dual-purpose canister (DPCs) direct disposal that covers several available calculation methods and addresses creep and temperature-dependent properties in a salt repository. Three modeling approaches are demonstrated: A semi-analytical calculation method that uses linear solutions with superposition and imaging, to represent a central waste package in a larger array; A finite difference model of coupled thermal creep, implemented in FLAC2D; and An integrated finite difference thermal-hydrologic modeling approach for repositories in different generic host media, implemented in PFLOTRAN. These approaches are at different levels of maturity, and future work is expected to add refinements and establish the best applications for each.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Nanoscale effects in the characterization of viscoelastic materials with atomic force microscopy: Coupling of a quasi-three-dimensional standard linear solid model with in-plane surface interactions

Significant progress has been accomplished in the development of experimental contact-mode and dynamic-mode atomic force microscopy (AFM) methods designed to measure surface material properties. However, current methods are based on one-dimensional (1D) descriptions of the tip-sample interaction forces, thus neglecting the intricacies involved in the material behavior of complex samples (such as soft viscoelastic materials) as well as the differences in material response between the surface and the bulk. In order to begin to address this gap, a computational study is presented where the sample is simulated using an enhanced version of a recently introduced model that treats the surface as a collection of standard-linear-solid viscoelastic elements. The enhanced model introduces in-plane surface elastic forces that can be approximately related to a two-dimensional (2D) Young's modulus. Relevant cases are discussed for single-and multifrequency intermittent-contact AFM imaging, with focus on the calculated surface indentation profiles and tip-sample interaction force curves, as well as their implications with regards to experimental interpretation. A variety of phenomena are examined in detail, which highlight the need for further development of more physically accurate sample models that are specifically designed for AFM simulation. As a result, a multifrequency AFM simulation tool based on the above sample model is provided as supporting information.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Photosynthetic reaction center complexes from heliobacteria

The goal of this project is to understand the early evolutionary development of photosynthesis by examining the properties of reaction centers isolated from certain contemporary organisms that appear to contain the simplest photosynthetic reaction centers. The major focus of this project is the family of newly discovered strictly anaerobic photosynthetic organisms known as Heliobacteria. These organisms are the only known photosynthetic organisms that are grouped with the gram-positive phylum of bacteria. The properties of these reaction centers suggest that they might be the decendants of an ancestor that also gave rise to Photosystem 1 found in oxygen-evolving photosynthetic organisms. Photoactive reaction center-core antenna complexes have been isolated from the photosynthetic bacteria Heliobacillus mobilis and Heliobacterium gestii. The absorption and fluorescence properties of membranes and reaction centers are almost identical, suggesting that a single pigment-protein complex serves as both antenna and reaction center. Experiments in progress include sequence determination of the 48,000 Mr reaction center protein, and evolutionary comparisons with other reaction center proteins.

Trost, J. T.↗

NASA NTRS1993

Near-IR imaging of moderate redshift galaxy clusters

We have obtained near-IR imaging of 3 moderate-z clusters on the 1.3 m at KPNO with SQIID, a new camera offering wide-field (5.5 arcmin) simultaneous JHK band imaging. Our photometry on a sample of approximately 100 likely member galaxies in one of the clusters, Abell 370 at z = 0.37, shows that we can obtain magnitudes good to 20 percent down to K = 18, considerably below the estimated K* = 16.5 at this redshift. These data indicate that there are no systematic problems in obtaining photometry at faint levels with SQIID. With the development of larger arrays, the field is open to progress. The resulting J, H, and K data for three clusters are combined with previously obtained multiband optical photometry. We present an investigation of the spectral properties and evolution of the dominant cold stellar populations by comparing optical-to-IR colors and color-magnitude diagrams to predictions from population synthesis models and galaxy spectral evolution codes.

Stanford, S. A.↗

NASA NTRS2010

Classification of Clouds and Deep Convection from GEOS-5 Using Satellite Observations

With the increased resolution of global atmospheric models and the push toward global cloud resolving models, the resemblance of model output to satellite observations has become strikingly similar. As we progress with our adaptation of the Goddard Earth Observing System Model, Version 5 (GEOS-5) as a high resolution cloud system resolving model, evaluation of cloud properties and deep convection require in-depth analysis beyond a visual comparison. Outgoing long-wave radiation (OLR) provides a sufficient comparison with infrared (IR) satellite imagery to isolate areas of deep convection. We have adopted a binning technique to generate a series of histograms for OLR which classify the presence and fraction of clear sky versus deep convection in the tropics that can be compared with a similar analyses of IR imagery from composite Geostationary Operational Environmental Satellite (GOES) observations. We will present initial results that have been used to evaluate the amount of deep convective parameterization required within the model as we move toward cloud system resolving resolutions of 10- to 1-km globally.

Putman, William↗

DOE OSTI2021

Persistent polyamorphism in the chiton tooth: From a new biomineral to inks for additive manufacturing

Engineering structures that bridge between elements with disparate mechanical properties are a significant challenge. Organisms reap synergy by creating complex shapes that are intricately graded. For instance, the wear-resistant cusp of the chiton radula tooth works in concert with progressively softer microarchitectural units as the mollusk grazes on and erodes rock. Herein, we focus on the stylus that connects the ultrahard and stiff tooth head to the flexible radula membrane. Using techniques that are especially suited to probe the rich chemistry of iron at high spatial resolution, in particular synchrotron Mössbauer and X-ray absorption spectroscopy, we find that the upper stylus of Cryptochiton stelleri is in fact a mineralized tissue. Remarkably, the inorganic phase is nano disperse santabarbaraite, an amorphous ferric hydroxyphosphate that has not been observed as a biomineral. The presence of two persistent polyamorphic phases, amorphous ferric phosphate and santabarbaraite, in close proximity, is a unique aspect that demonstrates the level of control over phase transformations in C. stelleri dentition. The stylus is a highly graded material in that its mineral content and mechanical properties vary by a factor of 3 to 8 over distances of a few hundred micrometers, seamlessly bridging between the soft radula and the hard tooth head. Furthermore, the use of amorphous phases that are low in iron and high in water content may be key to increasing the specific strength of the stylus. Finally, we show that we can distill these insights into design criteria for inks for additive manufacturing of highly tunable chitosan-based composites.

36 MATERIALS SCIENCE↗

DOE OSTI2016

MELCOR/CONTAIN LMR Implementation Report - FY16 Progress.

This report describes the progress of the CONTAIN - LMR sodium physics and chemistry models to be implemented in MELCOR 2.1. In the past three years , the implementation included the addition of sodium equations of state and sodium properties from two different sources. The first source is based on the previous work done by Idaho National Laboratory by modifying MELCOR to include liquid lithium equation of state as a working fluid to model the nuclear fusion safety research. The second source uses properties generated for the SIMMER code. The implemented modeling has been tested and results are reported in this document. In addition, the CONTAIN - LMR code was derived from an early version of the CONTAIN code, and many physical models that were developed since this early version of CONTAIN are not available in this early code version. Therefore, CONTAIN 2 has been updated with the sodium models in CONTAIN - LMR as CONTAIN2 - LMR, which may be used to provide code-to-code comparison with CONTAIN - LMR and MELCOR when the sodium chemistry models from CONTAIN - LMR have been completed. Both the spray fire and pool fire chemistry routines from CONTAIN - LMR have been integrated into MELCOR 2.1, and debugging and testing are in progress. Because MELCOR only models the equation of state for liquid and gas phases of the coolant, a modeling gap still exists when dealing with experiments or accident conditions that take place when the ambient temperature is below the freezing point of sodium. An alternative method is under investigation to overcome this gap . We are no longer working on the separate branch from the main branch of MELCOR 2.1 since the major modeling of MELCOR 2.1 has been completed. At the current stage, the newly implemented sodium chemistry models will be a part of the main MELCOR release version (MELCOR 2.2). This report will discuss the accomplishments and issues relating to the implementation. Also, we will report on the planned completion of all remaining tasks in the upcoming FY2017, including the atmospheric chemistry model and sodium - concrete interaction model implementation .

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Composite laminate failure parameter optimization through four-point flexure experimentation and analysis

Fiber-reinforced composite materials offer light-weight solutions to many structural challenges. In the development of high-performance composite structures, a thorough understanding is required of the composite materials themselves as well as methods for the analysis and failure prediction of the relevant composite structures. However, the mechanical properties required for the complete constitutive definition of a composite material can be difficult to determine through experimentation. Therefore, efficient methods are necessary that can be used to determine which properties are relevant to the analysis of a specific structure and to establish a structure's response to a material parameter that can only be defined through estimation. The objectives of this paper deal with demonstrating the potential value of sensitivity and uncertainty quantification techniques during the failure analysis of loaded composite structures; and the proposed methods are applied to the simulation of the four-point flexural characterization of a carbon fiber composite material. Utilizing a recently implemented, phenomenological orthotropic material model that is capable of predicting progressive composite damage and failure, a sensitivity analysis is completed to establish which material parameters are truly relevant to a simulation's outcome. Then, a parameter study is completed to determine the effect of the relevant material properties' expected variations on the simulated four-point flexural behavior as well as to determine the value of an unknown material property. This process demonstrates the ability to formulate accurate predictions in the absence of a rigorous material characterization effort. Finally, the presented results indicate that a sensitivity analysis and parameter study can be used to streamline the material definition process as the described flexural characterization was used for model validation.

36 MATERIALS SCIENCE↗

NASA NTRS2001

Dynamic regulation of heart rate during acute hypotension: new insight into baroreflex function

To examine the dynamic properties of baroreflex function, we measured beat-to-beat changes in arterial blood pressure (ABP) and heart rate (HR) during acute hypotension induced by thigh cuff deflation in 10 healthy subjects under supine resting conditions and during progressive lower body negative pressure (LBNP). The quantitative, temporal relationship between ABP and HR was fitted by a second-order autoregressive (AR) model. The frequency response was evaluated by transfer function analysis. Results: HR changes during acute hypotension appear to be controlled by an ABP error signal between baseline and induced hypotension. The quantitative relationship between changes in ABP and HR is characterized by a second-order AR model with a pure time delay of 0.75 s containing low-pass filter properties. During LBNP, the change in HR/change in ABP during induced hypotension significantly decreased, as did the numerator coefficients of the AR model and transfer function gain. Conclusions: 1) Beat-to-beat HR responses to dynamic changes in ABP may be controlled by an error signal rather than directional changes in pressure, suggesting a "set point" mechanism in short-term ABP control. 2) The quantitative relationship between dynamic changes in ABP and HR can be described by a second-order AR model with a pure time delay. 3) The ability of the baroreflex to evoke a HR response to transient changes in pressure was reduced during LBNP, which was due primarily to a reduction of the static gain of the baroreflex.

Clinical Trial↗

NASA NTRS2009

Microhardness Testing of Aluminum Alloy Welds

A weld is made when two pieces of metal are united or fused together using heat or pressure, and sometimes both. There are several different types of welds, each having their own unique properties and microstructure. Strength is a property normally used in deciding which kind of weld is suitable for a certain metal or joint. Depending on the weld process used and the heat required for that process, the weld and the heat-affected zone undergo microstructural changes resulting in stronger or weaker areas. The heat-affected zone (HAZ) is the region that has experienced enough heat to cause solid-state microstructural changes, but not enough to melt the material. This area is located between the parent material and the weld, with the grain structure growing as it progresses respectively. The optimal weld would have a short HAZ and a small fluctuation in strength from parent metal to weld. To determine the strength of the weld and decide whether it is suitable for the specific joint certain properties are looked at, among these are ultimate tensile strength, 0.2% offset yield strength and hardness. Ultimate tensile strength gives the maximum load the metal can stand while the offset yield strength gives the amount of stress the metal can take before it is 0.2% longer than it was originally. Both of these are good tests, but they both require breaking or deforming the sample in some way. Hardness testing, however, provides an objective evaluation of weld strengths, and also the difference or variation in strength across the weld and HAZ which is difficult to do with tensile testing. Hardness is the resistance to permanent or plastic deformation and can be taken at any desired point on the specimen. With hardness testing, it is possible to test from parent metal to weld and see the difference in strength as you progress from parent material to weld. Hardness around grain boundaries and flaws in the material will show how these affect the strength of the metal while still retaining the sample. This makes hardness testing a good test for identifying grain size and microstructure.

Bohanon, Catherine↗

DOE OSTI2023

Influence of Linker Identity on the Photochemistry of Uranyl-Organic Frameworks

While uranyl-based metal–organic frameworks (MOFs) boast impressive photocatalytic abilities, significant questions remain regarding their excitation pathways and methods to fine-tune their performance due to the lack of information regarding heterogeneous uranyl catalysis. Herein, we investigated how linker identity and photoexcitation impact uranyl photocatalysis when the uranyl coordination environment remains constant. Toward this end, we prepared three uranyl-based MOFs (NU-1301, NU-1307, and ZnTCPP-U2) and then examined the structural and photochemical properties of each through X-ray diffraction, X-ray absorption, and photoluminescence. We then correlated our observations to the photocatalytic performance for fluorination of cyclooctane. The excitation profile from NU-1301 and NU-1307 exhibited spin-forbidden linker transitions and uranyl vibronic progressions, with uranyl excitation and emission being most dominant in NU-1301. Consequently, NU-1301 was a more active photocatalyst than NU-1307. In contrast, the excitation profile from ZnTCPP-U2 contained transitions associated with the porphyrin linker exclusively. Photocatalytic activity from ZnTCPP-U2 significantly underperformed in comparison to that of the other two MOFs. Furthermore, these data suggest that linkers’ photophysical properties can be used to predict the photocatalytic behavior of uranyl-containing MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗