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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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Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding [Development of a Many-Body Density Functional Tight Binding Model for Plutonium Surface Hydriding]
We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. Here, we find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Lastly, our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
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Development of a Freeze-Dried CRISPR-Cas12 Sensor for Detecting Wolbachia in the Secondary Science Classroom
Training the future synthetic biology workforce requires the opportunity for students to be exposed to biotechnology concepts and activities in secondary education. Detecting Wolbachia bacteria in arthropods using polymerase chain reaction (PCR) has become a common way for secondary students to investigate and apply recombinant DNA technology in the science classroom. Despite this important activity, cutting-edge biotechnologies such as clustered regularly interspaced short palindromic repeat (CRISPR)-based diagnostics have yet to be widely implemented in the classroom. To address this gap, we present a freeze-dried CRISPR-Cas12 sensing reaction to complement traditional recombinant DNA technology education and teach synthetic biology concepts. The reactions accurately detect Wolbachia from arthropod-derived PCR samples in under 2 h and can be stored at room temperature for over a month without appreciable degradation. Here, the reactions are easy-to-use and cost less than $40 to implement for a classroom of 22 students including the cost of reusable equipment. We see these freeze-dried CRISPR-Cas12 reactions as an accessible way to incorporate synthetic biology education into the existing biology curriculum, which will expand biology educational opportunities in science, technology, engineering, and mathematics.
Development of a UiO-Type Thin Film Electrocatalysis Platform with Redox-Active Linkers
Metal-organic frameworks (MOFs) as electro- catalysis scaffolds are appealing due to the large concentration of catalytic units that can be assembled in three dimensions. To harness the full potential of these materials, charge transport to the redox catalysts within the MOF has to be ensured. Here in this paper, we report the first electroactive MOF with the UiO/PIZOF topology (Zr(dcphOH-NDI)), i.e., one of the most widely used MOFs for catalyst incorporation, by using redox-active naphthalene diimide-based linkers (dcphOH-NDI). Hydroxyl groups were included on the dcphOH-NDI linker to facilitate proton transport through the material. Potentiometric titrations of Zr(dcphOH-NDI) show the proton-responsive behavior via the -OH groups on the linkers and the bridging Zr-μ 3 -OH of the secondary building units with pK a values of 6.10 and 3.45, respectively. When grown directly onto transparent conductive fluorine-doped tin oxide (FTO), 1 μm thin films of Zr(dcphOH-NDI)@FTO could be achieved. Zr(dcphOH-NDI)@FTO displays reversible electrochromic behavior as a result of the sequential one-electron reductions of the redox-active NDI linkers. Importantly, 97% of the NDI sites are electrochemically active at applied potentials. Charge propagation through the thin film proceeds through a linker-to-linker hopping mechanism that is charge-balanced by electrolyte transport, giving rise to cyclic voltammograms of the thin films that show characteristics of a diffusion-controlled process. The equivalent diffusion coefficient, D e , that contains contributions from both phenomena was measured directly by UV/vis spectroelectrochemistry. Using KPF 6 as electrolyte, De was determined to be D e (KPF 6 ) = (5.4 ± 1.1) × 10 -11 cm 2 s -1 , while an increase in countercation size to n-Bu 4 N + led to a significant decrease of D e by about 1 order of magnitude (D e (n-Bu 4 NPF 6 ) = (4.0 ± 2.5) × 10 -12 cm 2 s -1 ).
Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution
Given the wide-ranging potential applications of metal organic frameworks (MOFs), an emerging imperative is to understand their formation with atomic scale precision. This will aid in designing syntheses for next-generation MOFs with enhanced properties and functionalities. Major challenges are to characterize the early-stage seeds, and the pathways to framework growth, which require synthesis coupled with in situ structural characterization sensitive to nanoscale structures in solution. Here we report measurements of an in situ synthesis of a prototypical MOF, ZIF-8, utilizing synchrotron X-ray atomic pair distribution function (PDF) analysis optimized for sensitivity to dilute species, complemented by mass spectrometry, electron microscopy, and density functional theory calculations. We observe that despite rapid formation of the crystalline product, a high concentration of Zn(2-MeIm) 4 (2-MeIm=2-methylimidazolate) initially forms and persists as stable clusters over long times. A secondary, amorphous phase also pervades during the synthesis, which has a structural similarity to the final ZIF-8 and may act as an intermediate to the final product.
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+x Al x Ti 2-x (PO 4 ) 3 (LATP)
Using a ReaxFF reactive force field, we investigated the composition-dependent ionic conductivity and the Li migration behaviors in Li 1+x Al x Ti 2-x (PO 4 ) 3 solid electrolyte.
Electronic structure manipulation via composition tuning for the development of highly conductive and acid-stable oxides
Exploring materials that simultaneously possess high conductivity and electrochemical stability is critical for various energy-conversion applications. In this study, our combined computations and experiments suggest the Mg–Ti–O chemical space for novel ternary oxide compounds offering high electrical conductivity and corrosion stability in acidic conditions to be potentially used as catalyst supporter of polymer electrolyte membrane fuel cells. High electrical conductivity (6.09 × 10 -1 S cm -1 ) is achieved at room temperature by tuning the chemical composition of Mg 1-x Ti 2+x O 5 while still maintaining good corrosion stability (1.2 × 10 -4 mA cm -2 after six days) in acidic conditions. Furthermore, we discover that a reducing gas environment during the synthesis increases the Ti solubility in Mg 1-x Ti 2+x O 5 with a reduced valence state of Ti, thus resulting in high conductivity.
Development of silicon photomultipliers and their applications to GlueX calorimetry
The GlueX experiment is a photoproduction experiment in Hall D at Jefferson Lab that is being commissioned for use with the new 12 GeV accelerator. The purpose of the experiment is to search for Hybrid mesons, which are mesons with quark and gluon degrees of freedom. The barrel calorimeter of GlueX is instrumented with 4000 large-area (1.2 × 1.2 cm{sup 2}) silicon photomultipliers (SiPMs). These photon sensors have properties similar to vacuum photomultipliers, but are unaffected by high magnetic fields. In our experiment they operate in magnetic fields exceeding 1T. After extensive tests with a variety of sensors, we chose the S12045(X) custom SiPM arrays manufactured by Hamamatsu Corporation, also known as multi-pixel photon counters (MPPCs). We will give an overview of this new technology as well as the experience gained during two commissioning periods with beam.
Development of a cryogenic hydrogen microjet for high-intensity, high-repetition rate experiments
Abstract Not Provided
Tilted lidar profiling: Development and testing of a novel scanning strategy for inhomogeneous flows
The most common profiling techniques for the atmospheric boundary layer based on a monostatic Doppler wind lidar rely on the assumption of horizontal homogeneity of the flow. This assumption breaks down in the presence of either natural or human-made obstructions that can generate significant flow distortions. The need to deploy ground-based lidars near operating wind turbines for the American WAKE experimeNt (AWAKEN) spurred a search for novel profiling techniques that could avoid the influence of the flow modifications caused by the wind farms. With this goal in mind, two well-established profiling scanning strategies have been retrofitted to scan in a tilted fashion and steer the beams away from the more severely inhomogeneous region of the flow. Results from a field test at the National Renewable Energy Laboratory's 135-m meteorological tower show that the accuracy of the horizontal mean flow reconstruction is insensitive to the tilt of the scan, although higher-order wind statistics are severely deteriorated at extreme tilts mainly due to geometrical error amplification. A numerical study of the AWAKEN domain based on the Weather Research and Forecasting Model and large-eddy simulation are also conducted to test the effectiveness of tilted profiling. It is shown that a threefold reduction of the error on inflow mean wind speed can be achieved for a lidar placed at the base of the turbine using tilted profiling.
Robust Lidar Data Processing and Quality Control Methods Developed for the SWiFT Wake Steering Experiment.
Abstract not provided.
Development of Laser-Collision Induced Fluorescence for Atmospheric Pressure Plasma Generated in Helium Atmospheres.
Abstract not provided.
International Development of a Distributed Energy Resource Test Platform for Electrical and Interoperability Certification.
Abstract not provided.
Creating Stable Productive CSE Software Development and Integration Processes in Unstable Environments on the Path to Exascale.
Abstract not provided.
Developing snowflake divertor physics basis in the DIII-D, NSTX and NSTX-U tokamaks aimed at the divertor power exhaust solution [Snowflake divertor experiments in the DIII-D, NSTX and NSTX-U tokamaks aimed at the development of the divertor power exhaust solution]
Experimental results from the National Spherical Torus Experiment (NSTX), a medium-size spherical tokamak with a compact divertor, and DIII-D, a large conventional aspect ratio tokamak, demonstrate that the snowflake (SF) divertor configuration may provide a promising solution for mitigating divertor heat loads and target plate erosion compatible with core H-mode confinement in future fusion devices, where the standard radiative divertor solution may be inadequate. In NSTX, where the initial high-power SF experiment were performed, the SF divertor was compatible with H-mode confinement, and led to the destabilization of large ELMs. However, a stable partial detachment of the outer strike point was also achieved where inter-ELM peak heat flux was reduced by factors 3-5, and peak ELM heat flux was reduced by up to 80% (cf. standard divertor). The DIII-D studies show the SF divertor enables significant power spreading in attached and radiative divertor conditions. Results include: compatibility with the core and pedestal, peak inter-ELM divertor heat flux reduction due to geometry at lower n e , and ELM energy and divertor peak heat flux reduction, especially prominent in radiative D 2 -seeded SF divertor, and nearly complete power detachment and broader radiated power distribution in the radiative D 2 -seeded SF divertor at P SOL = 3 - 4 MW. A variety of SF configurations can be supported by the divertor coil set in NSTX Upgrade. Edge transport modeling with the multi-fluid edge transport code UEDGE shows that the radiative SF divertor can successfully reduce peak divertor heat flux for the projected P SOL ≃9 MW case. In conclusion, the radiative SF divertor with carbon impurity provides a wider n e operating window, 50% less argon is needed in the impurity-seeded SF configuration to achieve similar q peak reduction factors (cf. standard divertor).