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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 541 records · Page 30

Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms

Here, understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials with the purpose of accurately modeling faceted platinum nanoparticles using molecular dynamics simulation. First, the potentials were evaluated by computing bulk and surface properties - surface energy, lattice constant, stiffness constants, and the equation of state - and comparing these to prior experimental measurements and quantum mechanics calculations. Then, the potentials were assessed in terms of the stability of cubic and icosahedral nanoparticles with faces in the {100} and {111} planes, respectively. Although none of the force fields predicts all the evaluated properties with perfect accuracy, one potential - the embedded atom method formalism with a specific parameter set - was identified as best able to model platinum in both bulk and nanoparticle forms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

From lab to lamp: Understanding downconverter degradation in LED packages

Downconverters, primarily inorganic phosphors, are critical components in white solid-state LED-based lighting and liquid crystal display backlights. Research efforts have led to a fundamental understanding of a downconverter's absorption, photoluminescence, and efficiency as a function of composition, structure, and processing conditions. However, considerably less work has focused on the reliability of phosphors once they are incorporated into LED packages. Solving these issues is often the final step before the commercialization of new materials, but the significant resources and time required to evaluate and mitigate materials failure are rarely discussed in the literature. In this Perspective, we discuss the need for conducting downconverter reliability testing and the potential of accelerating, screening, and understanding downconverter failure modes. Our focus highlights the mechanisms of failure and discusses how this influences materials selection and the design of different LED packages. We also stress the potential for accelerated reliability testing protocols and note the potential role first-principles calculations and data-driven models could play in establishing the compositional-processing trends for different aspects of downconverter reliability. In conclusion, we close with possible research directions that could improve downconverter reliability and emphasize the importance of assessing a material's (chemical) stability where multiple manufacturing and processing steps can dictate system performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Open Source High Fidelity Modeling of a Type-5 Wind Turbine Drivetrain

The increasing integration of renewable energy resources in evolving bulk power system (BPS) is impacting the system inertia. Type-5 wind turbine generation has the potential to behave like a traditional synchronous generator and can help mitigate the impact on system inertia. A hydraulic torque converter (TC) and gearbox with torque limiting feature are integral parts of a Type-5 wind turbine unit. A high fidelity model of Type-5 wind turbine drivetrain is not openly and widely available for grid integration and transient stability studies. This hinders appropriate assessment of Type-5 wind power plant’s contribution to bulk grid resilience. This work develops and validates a TC model based on those generally used in automobile’s transmission system. Moreover, the concept of torsional coupling is leveraged to integrate the TC and gearbox system dynamics. The entire integrated model will be open sourced and publicly available for grid integration studies.

17 WIND ENERGY↗

Critical Clearing Time for Droop-Controlled Grid-Forming Inverters With Circular Current Limiting and Virtual Impedance Current Limiting

The critical clearing time is a crucial parameter for assessing the large-signal stability of grid-forming (GFM) inverters. Variations in current limiters can significantly impact an inverter's transient behavior during large disturbances. Here, this letter introduces a method based on the power-angle relationship to evaluate the fault recovery of a droop-controlled GFM inverter under a three-phase bolted fault scenario, considering both the circular current limiter and the virtual impedance method. High-fidelity simulations validate the accuracy of the proposed formulas in estimating the critical clearing time of the GFM inverter.

42 ENGINEERING↗

Engineered IL-18 variants with half-life extension and improved stability for cancer immunotherapy

Background The pro-inflammatory cytokine, interleukin-18 (IL-18), plays an instrumental role in bolstering anti-tumor immunity. However, the therapeutic application of IL-18 has been limited due to its susceptibility to neutralization by IL-18 binding protein (IL-18BP), short in vivo half-life, and unfavorable physicochemical properties. Methods In order to overcome the poor drug-like properties of IL-18, we installed an artificial disulfide bond, removed the native, unpaired cysteines, and fused the stabilized cytokine to an IgG Fc domain. The stability, potency, pharmacokinetic and pharmacodynamic properties as well as efficacy of disulfide-stabilized IL-18 Fc-fusion (dsIL-18-Fc) were assessed via in vitro and in vivo studies. Results The stability and mammalian host cell production yields of dsIL-18-Fc were improved, compared to the wild-type (WT) cytokine, while maintaining its biological potency and interactions with IL-18 receptor α (IL-18Rα) and IL-18BP. Recombinant fusion of the cytokine to an IgG Fc domain provided extended half-life. Notably, despite maintaining sensitivity to IL-18BP, dsIL-18-Fc was effective at activating both T and natural killer (NK) cells, and elicited a strong anti-tumor response, either as a single agent, or in conjunction with anti-programmed cell death-ligand 1 (anti-PD-L1) therapy. Conclusions We engineered IL-18 for reinforced stability, extended half-life, and improved manufacturability. The therapeutic benefit of dsIL-18-Fc, coupled with a more favorable manufacturability profile and enhanced drug-like properties, underscores the potential utility of this engineered cytokine in cancer immunotherapy.

Immunology↗

Open Source High Fidelity Modeling Of A Type-5 Wind Turbine Drivetrain

The purpose of this code is to provide a high-fidelity model of Type-5 wind turbine drivetrain for grid integration and transient stability studies. The increasing integration of renewable energy resources in evolving bulk power system (BPS) is impacting the system’s inertia. Type-5 wind turbine generation has the potential to behave like a traditional synchronous generator and can help mitigate the aforementioned impact. A hydraulic torque converter (TC) and gearbox with torque limiting feature are integral parts of a Type-5 wind turbine unit. A generic and high-fidelity model of a Type-5 wind turbine drivetrain is not openly and widely available for grid integration and transient stability studies. This hinders appropriate assessment of Type-5 wind power plant's contribution to the BPS resilience. This work develops and validates a TC model based on those generally used in automobile's transmission system.

Hussain, Tanveer↗

Decoding Zeolite Crystallization and Stage III in Nuclear Waste Glasses by Coupled Modeling and Experiments

Under specific conditions of pH and temperature, nuclear waste immobilization borosilicate glasses may exhibit a sudden acceleration in their corrosion kinetics (stage III)—a behavior that has been associated with the formation of zeolite crystals. Such accelerated dissolution may compromise the integrity of nuclear wasteforms placed in geological depositories. However, thus far, none of the available models is able to predict the thermodynamic propensity and kinetics of zeolite precipitation as a function of the solution conditions due to (i) a lack of fundamental knowledge regarding the nucleation & growth mechanisms of zeolitic phases, (ii) uncertainty regarding the compositions (types) of zeolites that may form and the rate-limiting step in their precipitation as a function of the solution conditions, and (iii) the complexities that arise due to the vast parametric space (i.e., solution chemistry, temperature, number of secondary phases, etc.) that encompass these systems under conditions of environmental exposure. To resolve these challenges, this project aimed to unambiguously identify the thermodynamic propensity for zeolite precipitation and the kinetics thereof as a function of the solution conditions (composition, pH, and temperature). To achieve this goal: 1) We identified the solution conditions and zeolite phases relevant to nuclear glass dissolution. 2) We performed a series of ab initio molecular dynamics (AIMD) simulations to compute the thermodynamic properties of a group of characteristic zeolites that features a large range of compositions, various hydration levels, a wide range of framework structures, and partial atomic site occupancies. 3) We released a first-of-a-kind self-consistent thermodynamic database that can be used to assess the kinetics and the stability fields of zeolitic phases within a Gibbs energy minimization (GEM) framework. 4) We developed a robust geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. 5) We introduced a model that predicts the dissolution kinetics of a series of borosilicate nuclear waste immobilization glasses in terms of the topology of their atomic network. 6) We investigated the roles of the solution composition on the crystallization kinetics of phillipsite zeolites and tobermorite silicate hydrates. Via PNNL’s collaboration and engagement, this project directly supports DOE’s nuclear waste immobilization activities by offering a technical, science-based foundation that will (i) facilitate predictions of the long-term corrosion rates and extents of existing nuclear waste immobilization glasses to help ensure safe and successful vitrification operations, (ii) inform the development of advanced glass formulations with enhanced durability, and, (iii) enable cost-savings that result from making more decisive and hence less conservative predictions while offering higher levels of nuclear waste embedment in smaller, more compact glass volumes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

FES 2023 Theory & Simulation Performance Target

The Report for the 2023 Theory & Simulation Performance Target (TSPT) is presented herein. The 1st, 2nd and 3rd Quarter Reports are given in Sec. I, Sec. II and Sec. III. These are unchanged from those previously submitted, except that in this final document the equations, figures and citations have been automatically renumbered. The 4th Quarter Report is given in Sec. IV. The following material presents verification calculations of several widely used three-dimensional (3D) magnetohydrodynamic (MHD) equilibrium codes in strongly shaped configurations; for both fixed and free-boundary equilibria; for the so-called vacuum case and for the case of high plasma pressure; and, for magnetic fields that have nested magnetic surfaces and for fields that have a magnetic island. The configurations studied includes the recently discovered “precise-QA” case [Phys. Rev. Lett., 128, 035001 (2002)] and other highly optimized configurations. Because of the strong (extreme) shaping, the latter of these pose challenges to the 3D MHD codes. A new method is introduced for constructing coordinates in arbitrarily shaped toroidal domains, and this can improve the robustness of 3D equilibrium calculations. Beyond the equilibrium calculation, this report demonstrates the capability of performing non-linear extended-MHD modelling of optimized stellarator equilibria. This capability allows the assessment not only of linear stability thresholds but also of the nonlinear evolution of unstable equilibria to new configurations that might be far from the original configuration, with significantly different transport properties and magnetic topology. They also enable the self-consistent determination of pressure profiles in non-integrable magnetic topology through the use of highly anisotropic thermal-transport equations. The calculations presented here represent the first demonstration of extended-MHD calculations in strongly-shaped, optimized quasi-symmetric configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

From Cryogenic to High Temperatures: A Microstructural Evolution of δ-phase Pu-Ga Alloys Investigated by Time-of-Flight High-resolution Neutron Diffraction

Phase stability and phase transformations in binary Pu alloys are critical for multiple applications. Long-term phase stability affects mechanical properties, microstructure, corrosion behavior, and structural integrity. A clear and detailed understanding of phase transformations and phase stability mechanisms is necessary to assess the behavior and response to unexpected stimuli. Gaining advanced knowledge on the behavior of Pu and Pu alloys at a variety of temperatures, pressures, and time will ensure better predictions and control on evolution outside laboratory measurements.

36 MATERIALS SCIENCE↗

Predesign report for the rotor systems research aircraft

A conceptual predesign of a compound helicopter for conducting rotor research is presented. The aircraft was selected by the Government as the better of two concepts submitted. The helicopter is a three place vehicle in the 24,000 pound gross weight class. It has been determined that the helicopter satisfies the requirements for the rotor research mission. The model has been predesigned sufficiently to allow an assessment of its performance and stability and control characteristics. A brief treatment of these subjects is included.

Source record↗

Growth and stability of interacting surface flaws of arbitrary shape

Growth regimes of interacting surface flaws of arbitrary shape are analyzed with the aid of the body force method, and the stability of the process is assessed on the basis of the variation of the load during the growth. It is shown that irregularly shaped flaws are often associated with very high stress intensity factors locally, which tend to change as the flaws grow into more regular shapes. Several examples of various flaw shapes are worked out for illustration, and it is shown that a simple formula seems to provide an accurate estimate of the maximum stress intensity factor for surface flaws of various shapes, which are not very slender. The formula involves the overall maximum tension, as well as the area of the projection of the flaw on the plane normal to the maximum tension.

Murakami, Y.↗

Osmium coated diffraction grating in the Space Shuttle environment - Performance

Samples coated with osmium were flown on the early Shuttle test flights, and on the return of these samples, the osmium coating was found to have disappeared, evidently due to the oxidation of the material in the atomic oxygen atmosphere. An instrument flown on the Spacelab 1 mission comprised an array of five spectrometers covering the extreme ultraviolet (EUV) to near-IR wavelengths. The EUV spectrometer contained an osmium-coated reflective grating located fairly deep within the instruments. Here, results of an assessment of the reflectivity and stability of the osmium surface over the course of the ten-day mission are reported. It is concluded that the osmium reflective coating remained stable relative to the spectrometer coated with MgF2 over the course of the mission. In addition, the ratio of sensitivity of these two spectrometers did not change in any major way from the time of the laboratory calibration until the time of flight two years later. Any changes are within the 50-percent calibration uncertainty.

Torr, M. R.↗

Computer code for the prediction of nozzle admittance

A procedure which can accurately characterize injector designs for large thrust (0.5 to 1.5 million pounds), high pressure (500 to 3000 psia) LOX/hydrocarbon engines is currently under development. In this procedure, a rectangular cross-sectional combustion chamber is to be used to simulate the lower traverse frequency modes of the large scale chamber. The chamber will be sized so that the first width mode of the rectangular chamber corresponds to the first tangential mode of the full-scale chamber. Test data to be obtained from the rectangular chamber will be used to assess the full scale engine stability. This requires the development of combustion stability models for rectangular chambers. As part of the combustion stability model development, a computer code, NOAD based on existing theory was developed to calculate the nozzle admittances for both rectangular and axisymmetric nozzles. This code is detailed.

Nguyen, Thong V.↗

Investigations of modifications to improve the spin resistance of a high-wing, single-engine, light airplane

A general aviation aircraft with drooped leading edge modifications for improvement of lateral stability at high angles of attack has been flight tested in combination with a ventral fin which improves directional stability. The two modifications were assessed in light of spin-resistance criteria proposed for incorporation into FAA certification regulations. The configuration combining outboard wing leading-edge droop and a ventral fin yielded a substantial increase in spin resistance, but fell short of all requirements encompassed by the proposed spin-resistance criteria.

Manuel, G. S.↗

Unsteady transonic potential flow over a flexible fuselage

A flexible fuselage capability has been developed and implemented within version 1.2 of the CAP-TSD code. The capability required adding time dependent terms to the fuselage surface boundary conditions and the fuselage surface pressure coefficient. The new capability will allow modeling the effect of a flexible fuselage on the aeroelastic stability of complex configurations. To assess the flexible fuselage capability several steady and unsteady calculations have been performed for slender fuselages with circular cross-sections. Steady surface pressures are compared with experiment at transonic flight conditions. Unsteady cross-sectional lift is compared with other analytical results at a low subsonic speed and a transonic case has been computed. The comparisons demonstrate the accuracy of the flexible fuselage modifications.

Gibbons, Michael D.↗

Inner Magnetosphere Imager Mission: A New Window on the Plasma Universe

The proposed Inner Magnetosphere Imager mission will obtain the first simultaneous images of the component regions of the inner magnetosphere and will enable scientists to relate these global images to internal and external influences, as well as local observations. We are performing at the George C. Marshall Space Flight Center a concept definition study of the proposed mission. The baseline mission calls for an instrument complement of approximately seven imagers to fly in an elliptical Earth orbit with an apogee of seven Earth radii (Re) and a perigee of approximately 4800 km. Several spacecraft concepts are being considered for the mission. The first concept utilizes a spinning spacecraft with a despun platform. The second concept splits the instruments onto two smaller satellites-a spinning spacecraft and a complementary three-axis stabilized spacecraft. Launch options being assessed for the spacecraft range from a Delta-2, for the single- and dual-spacecraft concepts, to dual Taurus launches, for the two smaller spacecraft. An additional option, that of downsizing the mission to fit within the guidelines of the Space Physics Division's new class of solar terrestrial probes, is also being considered.

Johnson, Charles L.↗

Dynamics and Structure of Weakly-Strained Flames at Normal and Microgravity

Experimental and numerical studies were conducted for weakly-strained, laminar premixed flames. The dynamic response and stability of such flames was assessed for a large number of mixtures. A new technique is proposed for the direct experimental determination of laminar flame speeds at the limit of near-zero strain rate.

Vagelopoulos, Christine M.↗