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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas streams. However, previous simulations have shown that acid gases (H 2 O, NO 2 , and SO 2 ) react with the hydroxyl on the BDC linkers to form protonated acid gases as a potential degradation mechanism. Herein, gas-phase computational approaches were used to identify the formation energies of these secondary protonated acid gases across multiple BDC linker molecules. Formation energies for secondary protonated acid gases were evaluated using both density functional theory (DFT) and correlated wave function methods for varying BDC–gas reaction mechanisms. Upon validation of DFT to reproduce wave function calculation results, rotated conformational linkers and chemically functionalized BDC linkers with -OH, -NH 2 , and -SH were investigated. Furthermore, the calculations show that the rotational conformation affects the molecule stability. Double-functionalized BDC linkers, where two functional groups are substituted onto BDC, showed varied reaction energies depending on whether the functional groups donate or withdraw electrons from the aromatic system. Based on these results, BDC linker design must balance adsorption performance with degradation via linker dehydrogenation for the design of stable MOFs for acid gas separations.

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

Twists and Puckers: Tuning Crystal Chemistry in the La(Au x Ge 1– x ) 2 Compositional Series

The physical properties of solid-state materials are closely tied to their crystal structure, yet our understanding of how competing structural arrangements energetically compare is limited. In this work, we explore how small differences in composition affect structure in the La(Au x Ge 1-x ) 2 series of compounds, comprising four unique structure types between LaGe 2 and LaAu 2 . This family includes the previously unknown AlB2-type compound with the stoichiometry La(Au 0.375 Ge 0.625 ) 2 , as well as La(Au 0.25 Ge 0.75 ) 2 , an intergrowth of the AlB 2 and ThSi 2 structure types. We then study the chemical forces driving the structure changes, including using phonon band structure calculations and DFT Chemical Pressure to evaluate atomic size effects. These calculations show that the parent AlB 2 structure type is disfavored in Au-rich compounds due to soft atomic motions along the c axis. The instability of AlB 2 -type LaAuGe is confirmed by the presence of imaginary modes in the phonon band structure that correspond to a ‘puckering’ of the hexagonal AlB 2 -type lattice, resulting in the experimentally observed LiGaGe structure type. The impact of size effects is less clear for Au-poor compositions; instead, ‘twisting’ the AlB 2 structure type to form the ThSi 2 type opens a pseudogap at the Fermi level in the electronic density of states. Here, this investigation demonstrates how crystal structure in solid-state materials can be compositionally tuned based on balancing size and electronics when multiple structure types are in close thermodynamic competition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

High entropy alloys (HEAs) are a highly promising class of materials for electrocatalysis as their unique active site distributions break the scaling relations that limit the activity of conventional transition metal catalysts. Existing Bayesian optimization (BO)-based virtual screening approaches focus on catalytic activity as the sole objective and correspondingly tend to identify promising materials that are unlikely to be entropically stabilized. Here, we overcome this limitation with a multiobjective BO framework for HEAs that simultaneously targets activity, cost-effectiveness, and entropic stabilization. With diversity-guided batch selection further boosting its data efficiency, the framework readily identifies numerous promising candidates for the oxygen reduction reaction that strike the balance between all three objectives in hitherto unchartered HEA design spaces comprising up to 10 elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Variability in Wind Energy Generation across the Contiguous United States

ERA5 provides high-resolution, high-quality hourly wind speeds at 100 m and is a unique resource for quantifying temporal variability in likely wind-derived power production across the United States. Gross capacity factors (CF) in seven independent system operators (ISOs) are estimated using the location and rated power of each wind turbine, a simplified power curve, and ERA5 output from 1979 to 2018. Excluding the California ISO, the marginal probability of a calm (zero power production) is less than 0.1 in any ERA5 grid cell. When a calm occurs, the mean co-occurrence across wind-turbine-containing grid cells ranges from 0.38 to 0.39 for ISOs in the Midwest and central plains [Midcontinent (or Midwest) ISO (MISO), Southwest Power Pool (SPP), and the Electric Reliability Council of Texas (ERCOT) region], increasing to 0.54–0.58 for ISOs in the eastern United States [Pennsylvania–New Jersey–Maryland interconnection (PJM), New York ISO (NYISO), and New England ISO (NEISO)]. Periods with low gross CF have a median duration of ≤6 h, except in California, and are most likely during summer. Additionally, gross CF exhibit highest variance at periods of 1 day in ERCOT and SPP; on synoptic scales in MISO, NEISO, and NYISO; and on interannual time scales in PJM. This implies differences in optimal strategies for ensuring resilience of supply. Theoretical scenarios show adding wind energy capacity near existing wind farms is advantageous even in areas with high existing installed capacity (IC), while expanding into areas with lower IC is more beneficial to reducing ramps and the probability of gross CF falling below 20%. These results emphasize the benefits of large balancing areas and aggregation in reducing wind power variability and the likelihood of wind droughts.

17 WIND ENERGY↗
NASA NTRS1976

Thermal control of the International Ultraviolet Explorer

The International Ultraviolet Explorer (IUE) is a large astronomical observatory scheduled to be placed in a three-axis stabilized synchronous orbit in the fourth quarter of 1977. The thermal control system consists of multilayer insulation, ammonia-filled grooved heat pipes, bimetallic actuated louvers, and assorted commandable heaters. The spacecraft must operate over a 135-deg solar aspect range and must be able to survive an 85-min.-zero power eclipse. It has a design lifetime of three years. To verify the thermal design, an Engineering Test Unit (ETU) was subjected to a thermal balance test in the Solar Environment Simulator (SES) at the Goddard Space Flight Center (GSFC). Heater skins were utilized to simulate four solar aspect angles, and various internal power settings were used to simulate different operational cases. Temperatures obtained corresponded within 5C of predicted values, thus verifying the thermal analytical model. In addition, two 85-min.-eclipse periods were successfully completed verifying that the thermal design of the IUE was adequate for this mission requirement.

Skladany, J. T.↗
NASA NTRS1980

Simple models of the thermal structure of the Venusian ionosphere

Analytical and numerical models of plasma temperatures in the Venusian ionosphere are proposed. The magnitudes of plasma thermal parameters are calculated using thermal-structure data obtained by the Pioneer Venus Orbiter. The simple models are found to be in good agreement with the more detailed models of thermal balance. Daytime and nighttime temperature data along with corresponding temperature profiles are provided.

Whitten, R. C.↗
NASA NTRS1987

Computer-based phosphoric acid fuel cell analytical tools Descriptions and usages

Simulation models have been developed for the prediction of phosphoric acid fuel cell (PAFC) powerplant system performance under both transient and steady operation conditions, as well as for the design of component configurations and for optimal systems synthesis. These models, which are presently computer-implemented, are an engineering and a system model; the former being solved by the finite difference method to determine the balances and properties of different sections, and the latter using thermodynamic balances to set up algebraic equations that yield physical and chemical properties of the stream for one operating condition.

Lu, C.↗
NASA NTRS2004

Analysis of Regen Cooling in Rocket Combustors

The use of detailed CFD modeling for the description of cooling in rocket chambers is discussed. The overall analysis includes a complete three-dimensional analysis of the flow in the regenerative cooling passages, conjugate heat transfer in the combustor walls, and the effects of film cooling on the inside chamber. The results in the present paper omit the effects of film cooling and include only regen cooling and the companion conjugate heat transfer. The hot combustion gases are replaced by a constant temperature wall boundary condition. Load balancing for parallel cluster computations is ensured by using single-block unstructured grids for both fluids and solids, and by using a 'multiple physical zones' to account for differences in the number of equations. Validation of the method is achieved by comparing simple two-dimensional solutions with analytical results. Representative results for cooling passages are presents showing the effects of heat conduction in the copper walls with tube aspect ratios of 1.5:l.

Harper, Brent↗
DOE OSTI2021

Identifying Order and Disorder in Double Four-Membered Rings via Raman Spectroscopy during Crystallization of LTA Zeolite

Fluoride (F – ) has been essential for the synthesis of low-defect siliceous zeolites. It has been hypothesized that F – balances the positive charges from organic structure-directing agents (OSDAs) and stabilizes key building units during zeolite crystallization such as the double four-membered ring (D4R). However, due to the lack of characterization techniques for investigating medium-range structures, including rings and cages formed during zeolite crystallization, the roles of F – in stabilizing building units and maintaining local charge balance during zeolite assembly are not yet fully understood. Here, the crystallization of siliceous Linde type A (LTA) zeolite in the presence of F – was investigated using Raman spectroscopy and periodic density functional theory (DFT) calculations. We have discovered that the F – -filled double four-membered ring (F – /D4R) and the empty D4R exhibit rather distinct Raman features. Both the F – /D4R and empty D4R are formed in the LTA zeolite synthesized in the presence of F – using 1,2-dimethyl-3-(4-methylbenzyl) imidazolium as the OSDA. Observed Raman bands of the F – /D4R and empty D4R, along with predictive DFT calculations on LTA supercells, reveal an ordered distribution of these two D4R units in the final as-made LTA zeolite. The discovery of these distinct Raman signatures of F – /D4R and empty D4R units opens an interesting new window for studying defects in the D4R during zeolite formation. In particular, we have observed variation in Raman intensities of F – /D4R and empty D4R bands during LTA crystallization; periodic DFT calculations indicate that the observed Raman behavior is consistent with empty D4R units containing one or two Si vacancies surrounded by Q 3 Si—consistent also with solid-state nuclear magnetic resonance measurement. These defects appear to heal during further crystallization, leading to the formation of defect-free LTA zeolite crystals. Altogether, our results provide deeper understanding on the roles of F – in charge balancing and stabilizing intact D4R units during zeolite formation.

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

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors both chemical and physical that influence explosive sensitivity; however no unifying theory has been observed. Recent work by our team has demonstrated that the kinetics of “trigger linkages” (i.e., the weakest bonds in the energetic material) showed strong correlations with experimental drop hammer impact sensitivity. These correlations suggest that the simple kinetics of the first bonds to break are good indicators for the reactivity observed in simple handling sensitivity tests. Herein we report the synthesis of derivatives of the explosive pentaerythritol tetranitrate (PETN) in which one, two or three of the nitrate ester functional groups are substituted with an inert group. Experimental and computational studies show that explosive sensitivity correlates well with Q (heat of explosion), due to the change in the number of trigger linkages removed from the starting material. In addition, this correlation appears more significant than other observed chemical or physical effects imparted on the material by different inert functional groups, such as heat of formation, heat of explosion, heat capacity, oxygen balance, and the crystal structure of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On the non-existence of stepped-pressure equilibria far from symmetry

The Stepped Pressure Equilibrium Code (SPEC) (Hudson et al 2012 Phys. Plasmas 19 112502) has been successful in the construction of equilibria in 3D configurations that contain a mixture of flux surfaces, islands and chaotic magnetic field lines. In this model, the plasma is sliced into sub-volumes separated by ideal interfaces, and in each volume the magnetic field is a Beltrami field. In the cases where the system is far from possessing a continuous symmetry, such as in stellarators, the existence of solutions to a stepped-pressure equilibrium with given constraints, such as a multi-region relaxed MHD minimum energy state, is not guaranteed but is often taken for granted. Using SPEC, we have studied two different scenarios in which a solution fails to exist in a slab with analytic boundary perturbations. Here we found that with a large boundary perturbation, a certain interface becomes fractal, corresponding to the break up of a Kolmogorov–Arnold–Moser (KAM) surface. Moreover, an interface can only support a maximum pressure jump while a solution of the magnetic field consistent with the force balance condition can be found. An interface closer to break-up can support a smaller pressure jump. We discovered that the pressure jump can push the interface closer to being non-smooth through force balance, thus significantly decreasing the maximum pressure it can support. Our work shows that a convergence study must be performed on a SPEC equilibrium with interfaces close to break-up. These results may also provide insights into the choice of interfaces and have applications in finding out the maximum pressure a machine can support.

3D equilibrium↗
DOE OSTI2022

Role of the edge stochastic layer in density pump-out by resonant magnetic perturbations

The role of the edge stochastic layer on particle transport is addressed in DIII-D plasmas with applied resonant magnetic perturbations (RMPs) causing density pump-out (a term used to denote the density reduction at the top of the pedestal due to the applied RMPs). Using an analytical model that adds the stochastic parallel transport of electrons (Harvey et al 1981 Phys. Rev. Lett. 47 102) to the fluid equations, the ambipolar radial electric field and particle flux are calculated simultaneously. In this model the nonambipolar electron particle flux, driven by the stochastic magnetic field, is predominantly balanced by the nonambipolar perpendicular ion flux, driven by toroidal viscosity, across a narrow stochastic layer of order two percent of the plasma radius (0.98 < ψn < 1). The model reproduces the level of density pump-out and its dependence on RMP amplitude near the separatrix for three plasma discharges for which the pedestal foot is at medium to high collisionality $(2\leqslant {\nu }_{\text{sep}}^{\ast }\leqslant 30)$. In this work, the experimentally observed and numerically tested inverse density dependence of density pump-out (Hu et al 2020 Nucl. Fusion 60 076001) is accurately captured by the model: an increase in collisionality with density in the pedestal foot results in a decrease in stochastic diffusivity, and hence a decrease in the level of pump-out.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

An analytical investigation of the free-tip rotor for helicopters

A rotor configuration called the free-tip rotor was analytically investigated for its potential to improve helicopter forward-flight performance characteristics. This rotor differs from a conventional rotor only in the blade tip region. In this configuration, the tip is self-adjusting in pitch with respect to the rest of the blade, in accordance with a moment balance about its pitch axis. With this self-adjusting capability, the resulting pitch motion generates a more uniform airload distribution around the azimuth. Computer math models were used to compare performance characteristics of the free tip rotor with those of a conventional rotor operation at flight speeds from 130 to 160 knots. The results of this analysis indicate that the free-tip rotor improves cruise lift-drag ratio by at least 22%.

Stroub, R. H.↗
NASA NTRS2004

Semimajor Axis Estimation Strategies

This paper extends previous analysis on the impact of sensing noise for the navigation and control aspects of formation flying spacecraft. We analyze the use of Carrier-phase Differential GPS (CDGPS) in relative navigation filters, with a particular focus on the filter correlation coefficient. This work was motivated by previous publications which suggested that a "good" navigation filter would have a strong correlation (i.e., coefficient near -1) to reduce the semimajor axis (SMA) error, and therefore, the overall fuel use. However, practical experience with CDGPS-based filters has shown this strong correlation seldom occurs (typical correlations approx. -0.1), even when the estimation accuracies are very good. We derive an analytic estimate of the filter correlation coefficient and demonstrate that, for the process and sensor noises levels expected with CDGPS, the expected value will be very low. It is also demonstrated that this correlation can be improved by increasing the time step of the discrete Kalman filter, but since the balance condition is not satisfied, the SMA error also increases. These observations are verified with several linear simulations. The combination of these simulations and analysis provide new insights on the crucial role of the process noise in determining the semimajor axis knowledge.

How, Jonathan P.↗
NASA NTRS2017

A Dynamic Calibration Method for Experimental and Analytical Hub Load Comparison

This paper presents the results from an ongoing effort to produce improved correlation between analytical hub force and moment prediction and those measured during wind-tunnel testing on the Aeroelastic Rotor Experimental System (ARES), a conventional rotor testbed commonly used at the Langley Transonic Dynamics Tunnel (TDT). A frequency-dependent transformation between loads at the rotor hub and outputs of the testbed balance is produced from frequency response functions measured during vibration testing of the system. The resulting transformation is used as a dynamic calibration of the balance to transform hub loads predicted by comprehensive analysis into predicted balance outputs. In addition to detailing the transformation process, this paper also presents a set of wind-tunnel test cases, with comparisons between the measured balance outputs and transformed predictions from the comprehensive analysis code CAMRAD II. The modal response of the testbed is discussed and compared to a detailed finite-element model. Results reveal that the modal response of the testbed exhibits a number of characteristics that make accurate dynamic balance predictions challenging, even with the use of the balance transformation.

Kreshock, Andrew R.↗
DOE OSTI2020

Molecular rheostat for cofactor balance

The disclosure provides a metabolic pathway for producing a metabolite, the metabolic pathway having a co-factor regulatory system for cofactor utilization in the metabolic pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Towards modelling AR Sco: generalized particle dynamics and strong radiation-reaction regimes

Numerical simulations of relativistic plasmas have become more feasible, popular, and crucial for various astrophysical sources with the availability of computational resources. The necessity for high-accuracy particle dynamics is especially highlighted in pulsar modelling due to the extreme associated electromagnetic fields and particle Lorentz factors. Including the radiation-reaction force in the particle dynamics adds even more complexity to the problem, but is crucial for such extreme astrophysical sources. We have also realized the need for such modelling concerning magnetic mirroring and particle injection models proposed for AR Sco, the first white dwarf pulsar. This paper demonstrates the benefits of using higher-order explicit numerical integrators with adaptive time-step methods to solve the full particle dynamics with radiation-reaction forces included. We show that for standard test scenarios, namely various combinations of uniform E- and B-fields and a static dipole B-field, the schemes we use are equivalent to and in extreme field cases outperform standard symplectic integrators in accuracy. We show that the higher-order schemes have massive computational time improvements due to the adaptive time-steps we implement, especially in non-uniform field scenarios and included radiation reaction where the particle gyro-radius rapidly changes. When balancing accuracy and computational time, we identified the adaptive Dormand–Prince eighth-order scheme to be ideal for our use cases. The schemes we use maintain accuracy and stability in describing the particle dynamics and we indicate how a charged particle enters radiation-reaction equilibrium and conforms to the analytical Aristotelian Electrodynamics expectations.

79 ASTRONOMY AND ASTROPHYSICS↗