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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 559 records · Page 31

Isolation and characterization of (15Z)-lycopene thermally generated from a natural source

(15Z)-Lycopene was prepared by thermal isomerization of (all-E)-lycopene derived from tomatoes, and isolated by using a series of chromatographies. The fine red crystalline powder of (15Z)-lycopene was obtained from 556 mg of (all-E)-lycopene with a yield of 0.6 mg (purity: reversed-phase HPLC, 97.2%; normal-phase HPLC, ≥99.9%), and {sup 1}H and {sup 13}C NMR spectra of the isomer were fully assigned. More refined computational analyses that considered differences in the energy levels of the conformers involved in isomerization have also determined the stabilities of (15Z)-lycopene and other geometric isomers, along with the activation energies during isomerization from the all-E form. The fine control of conditions for HPLC separation and an advanced theoretical insight into geometric isomerization have led to the discovery of the 15Z-isomer generated from a natural source. - Highlights: • (15Z)-lycopene, isomerized from the all-E form of a natural source, was purified. • The obtained (15Z)-lycopene was structurally identified by an NMR analysis. • A modified theoretical study accounted for the generation of the 15Z-isomer. • This study demonstrated the occurrence of the isomer from a natural origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A combined experimental and machine learning exploration of Ti 2-x Zr x MnCrFeNi high entropy Laves hydrides

A series of high entropy AB 2 -type Ti 2-x Zr x MnCrFeNi alloys (x = 0.6, 0.7, 0.8, 0.9, 1.0, 1.1 and 1.2) were synthesized to investigate their potential for hydrogen storage and chemical compression. The influence of the Ti/Zr ratio was explored in terms of structural, microstructural and thermodynamic properties. The storage capacity together with the reaction enthalpy and entropy changes of the synthesized high entropy alloys were compared to predictions from Machine Learning (ML) to investigate changes in these properties across the explored composition space. The results revealed that a decreasing Zr content consistently lowered the hydride formation enthalpy and increased the plateau pressure from 8 to >90 bar H 2 at 25 °C, in good agreement with ML predictions. Selected compositions (x = 1.0 and 1.2) demonstrated reversible hydrogen storage capability over 150 cycles, with capacities of 1.34–1.40 wt % H 2 and remarkable reaction kinetics (<4 min) at ambient temperature. These experimental and computational findings highlight the potential of this Laves-HEA system as tuneable, stable, and cost-effective materials suitable for long-term operations in stationary hydrogen storage and compression applications.

36 MATERIALS SCIENCE↗

Synchronized charge oscillations in correlated electron systems

Strongly correlated phases exhibit collective carrier dynamics that if properly harnessed can enable novel functionalities and applications. In this article, we investigate the phenomenon of electrical oscillations in a prototypical MIT system, vanadium dioxide (VO 2 ). We show that the key to such oscillatory behaviour is the ability to induce and stabilize a non-hysteretic and spontaneously reversible phase transition using a negative feedback mechanism. Further, we investigate the synchronization and coupling dynamics of such VO 2 based relaxation oscillators and show, via experiment and simulation, that this coupled oscillator system exhibits rich non-linear dynamics including charge oscillations that are synchronized in both frequency and phase. Our approach of harnessing a non-hysteretic reversible phase transition region is applicable to other correlated systems exhibiting metal-insulator transitions and can be a potential candidate for oscillator based non-Boolean computing.

42 ENGINEERING↗

Ferroelectric switching in epitaxial GeTe films

In this paper, using a resonance-enhanced piezoresponse force microscopy approach supported by density functional theory computer simulations, we have demonstrated the ferroelectric switching in epitaxial GeTe films. It has been shown that in films with thickness on the order of several nanometers reversible reorientation of polarization occurs due to swapping of the shorter and longer Ge-Te bonds in the interior of the material. It is also hinted that for ultra thin films consisting of just several atomic layers weakly bonded to the substrate, ferroelectric switching may proceed through exchange of Ge and Te planes within individual GeTe layers.

36 MATERIALS SCIENCE↗

Stokesian dynamics with odd viscosity

Stokesian dynamics is a well-established computational method for simulating dynamics of many particles suspended in a conventional passive fluid medium. Active fluids composed of self-driving particles with broken time-reversal symmetry permit the emergence of a so-called odd viscosity. Here, in this work, we extended the conventional Stokesian dynamics formalism to incorporate the additional hydrodynamic effects due to odd viscosity, which enables simulating collective behavior of many particles suspended in an active fluid medium with both even viscosity and odd viscosity.

42 ENGINEERING↗

Multigas Adsorption with Single-Site Cooperativity in a Metal-Organic Framework

Cooperative gas adsorption in metal-organic frameworks (MOFs) is a rare phenomenon that generally involves long-range communication between multiple binding sites. We demonstrate a MOF containing cobalt(II)-methyl sites that selectively and reversibly capture two carbon monoxide (CO) molecules per site, leading to record-high adsorption capacities at ambient temperatures and pressures. Gas adsorption and structural, spectroscopic, and computational analyses support a mechanism in which binding of one CO molecule triggers a spin transition, followed by binding of a second CO molecule and migratory insertion of the first CO molecule into the cobalt-methyl bond to form an acetyl. The greater binding affinity associated with the second CO results in sigmoidal adsorption isotherms, a hallmark of cooperativity and phase-change materials, despite the absence of long-range interactions within the framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A real time spectrum to dose conversion system

A system has been developed which permits the determination of dose in real time or near real time directly from the pulse-height output of a radiation spectrometer. The technique involves the use of the resolution matrix of a spectrometer, the radiation energy-to-dose conversion function, and the geometrical factors, although the order of matrix operations is reversed. The new technique yields a result which is mathematically identical to the standard method while requiring no matrix manipulations or resolution matrix storage in the remote computer. It utilizes only a single function for each type dose required and each geometric factor involved.

Farmer, B. J.↗

Nickel-cadmium Battery Cell Reversal from Resistive Network Effects

During the individual cell short-down procedures often used for storing or reconditioning nickel-cadmium (Ni-Cd) batteries, it is possible for significant reversal of the lowest capacity cells to occur. The reversal is caused by the finite resistance of the common current-carrying leads in the resistive network that is generally used during short-down. A model is developed to evaluate the extent of such a reversal in any specific battery, and the model is verified by means of data from the short-down of a f-cell, 3.5-Ah battery. Computer simulations of short-down on a variety of battery configurations indicate the desirability of controlling capacity imbalances arising from cell configuration and battery management, limiting variability in the short-down resistors, minimizing lead resistances, and optimizing lead configurations.

Zimmerman, A. H.↗

Mechanical Backup For Fly-By-Wire Control System

Mechanical device eliminates need for redundant fly-by-wire subsystems. Main components are two linkages. One connected to control column in conventional, reversible control system. Other slides inside first linkage and connected to pilot's control wheel. In addition to aircraft applications, design used in control systems in which computer control desirable but safety backup systems required; for example, in boat rudders, engine controls in boats and automobiles, and controls in construction equipment.

Stewart, Eric C.↗

Energization in regions of CIRs unconnected to shocks are probably not the result of cross-field transport

Corotating energetic ion populations (CEIPs) associated with the forward and reverse shocks of corotating interaction regions (CIRs) are observed in CIRs at places where models say are magnetically unconnected to either shock. Such disconnections between CEIPs and shocks are common and have been documented with data from Pioneers 10 and 11 and confirmed with data from Ulysses. They pose a problem for models that account for these CEIPs in terms of ion energization at the shocks followed by ion propagation along field lines. Two possible resolutions to this problem have been suggested: diffusion of the ions across field lines and extension of the ion energization process to regions beyond the shock waves. Here we quantitatively examine the first of these possibilities. We give the Green's function solution to the convection-diffusion equation applied to idealized CIR geometry, with a source at the reverse shock -- the main producer of CEIPs. Two kinds of diffusion are considered: resonant diffusion and stochastic field line diffusion. We find that for resonant diffusion the computed ratio is many orders of magnitudes below the observed ratio. For stochastic field line diffusion, the computed ratio approximately equals the observed ratio if a diffusion coefficient appropriate to the free solar wind is used. It is several orders of magnitude below the observed ratio, however, if a diffusion coefficient appropriate to CIRs is used. We conclude that cross-field diffusion probably does not account for the presence of energetic ions in regions of CIRs that are magnetically unconnected to its shock waves. We suggest that the alternative possibility -- the energetic ions in regions magnetically unconnected to shocks result from an acceleration process that is independent of shocks -- be pursued to the point where quantitative tests can be performed.

Intriligator, Devrie S.↗

Demonstration of Automatically-Generated Adjoint Code for Use in Aerodynamic Shape Optimization

Gradient-based optimization requires accurate derivatives of the objective function and constraints. These gradients may have previously been obtained by manual differentiation of analysis codes, symbolic manipulators, finite-difference approximations, or existing automatic differentiation (AD) tools such as ADIFOR (Automatic Differentiation in FORTRAN). Each of these methods has certain deficiencies, particularly when applied to complex, coupled analyses with many design variables. Recently, a new AD tool called ADJIFOR (Automatic Adjoint Generation in FORTRAN), based upon ADIFOR, was developed and demonstrated. Whereas ADIFOR implements forward-mode (direct) differentiation throughout an analysis program to obtain exact derivatives via the chain rule of calculus, ADJIFOR implements the reverse-mode counterpart of the chain rule to obtain exact adjoint form derivatives from FORTRAN code. Automatically-generated adjoint versions of the widely-used CFL3D computational fluid dynamics (CFD) code and an algebraic wing grid generation code were obtained with just a few hours processing time using the ADJIFOR tool. The codes were verified for accuracy and were shown to compute the exact gradient of the wing lift-to-drag ratio, with respect to any number of shape parameters, in about the time required for 7 to 20 function evaluations. The codes have now been executed on various computers with typical memory and disk space for problems with up to 129 x 65 x 33 grid points, and for hundreds to thousands of independent variables. These adjoint codes are now used in a gradient-based aerodynamic shape optimization problem for a swept, tapered wing. For each design iteration, the optimization package constructs an approximate, linear optimization problem, based upon the current objective function, constraints, and gradient values. The optimizer subroutines are called within a design loop employing the approximate linear problem until an optimum shape is found, the design loop limit is reached, or no further design improvement is possible due to active design variable bounds and/or constraints. The resulting shape parameters are then used by the grid generation code to define a new wing surface and computational grid. The lift-to-drag ratio and its gradient are computed for the new design by the automatically-generated adjoint codes. Several optimization iterations may be required to find an optimum wing shape. Results from two sample cases will be discussed. The reader should note that this work primarily represents a demonstration of use of automatically- generated adjoint code within an aerodynamic shape optimization. As such, little significance is placed upon the actual optimization results, relative to the method for obtaining the results.

Green, Lawrence↗

Flat Lens Focusing Demonstrated With Left-Handed Metamaterial

Left-handed metamaterials (LHM's) are a new media engineered to possess an effective negative index of refraction over a selected frequency range. This characteristic enables LHM's to exhibit physical properties never before observed. In particular, a negative index of refraction should cause electromagnetic radiation to refract or bend at a negative angle when entering an LHM, as shown in the figure above on the left. The figure on the right shows that this property could be used to bring radiation to a focus with a flat LHM lens. The advantage of a flat lens in comparison to a conventional curved lens is that the focal length could be varied simply by adjusting the distance between the lens and the electromagnetic wave source. In this in-house work, researchers at the NASA Glenn Research Center developed a computational model for LHM's with the three-dimensional electromagnetic commercial code Microwave Studio, constructed an LHM flat lens, and used it to experimentally demonstrate the reversed refraction and flat lens focusing of microwave radiation.

Wilson, Jeffrey D.↗

Spectroscopic and Computational Evidence of Uranium Dihydrogen Complexes

Dihydrogen complexation, a phenomenon with robust precedent in the transition metal series, is spectroscopically detected for a uranium(III) complex and thereby extended for the first time to the 5f series. The vacant coordination site and low valence of (C 5 H 4 SiMe 3 ) 3 U prove to be key to the reversible formation of (C 5 H 4 SiMe 3 ) 3 U–H 2 (complex 1), and the paramagnetism of the f 3 center facilitates the detection of complex 1 by NMR spectroscopy. Density functional theory calculations reveal that the delocalization of the 5f electron density from (C 5 H 4 SiMe 3 ) 3 U onto the side-on dihydrogen ligand is crucial to complex formation, an unusual bonding situation for an actinide acid–base complex. Here, the spectroscopic and computational results are compared to those reported for lanthanide metallocenes to yield insight into the nature of–and future possibilities for–f-element dihydrogen complexation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coupled Groups of g-Modes in a Sun with Mixed Core

Groups of linear g-modes can sum to create long-lived nonlinear oscillations in small "hot volumes" very deep in the Sun that help drive the modes. In these volumes (dimensions -10 Mm), the time average rate of He-3 burning doubles as temperature fluctuations exceed 10% and rises by an order of magnitude for fluctuations of 25%. To be consistent with locally large motions, we impose a mixed shell on an otherwise standard solar model before computing g-mode solutions. Mixing in the assumed shell r = (0.10+/-0.03) R(sub sun) is rapid (<<10(exp 6) yr) with slower mixing somewhat beyond. If l is the principal spherical harmonic index, a set of g-modes for any single l less than or equal to 15 with five consecutive radial harmonics can be excited with nearly linear thermal amplitudes, A(sub T) less than or equal to 0.053, throughout the star and a fractional temperature fluctuation in its hot volume of (Delta)T/T less than or equal to 0.18. These thresholds for excitation will become smaller when sets for several values of l are computed simultaneously. There is some evidence for the rotation of g-mode sets in the long solar activity record and g-mode upward wave flux has been suggested to explain the 1.3 yr reversing flows tentatively detected below the Sun's convective envelope (CE). The large local amplitudes needed for excitation implies that g-modes may transport a non-negligible fraction of the solar luminosity, yet their near linear amplitudes outside the hot volume suggests amplitudes over most of the solar surface that would be barely detectable for l > 3. A formalism is presented for summing the g-modes and estimating growth rates under the approximation that modes are strictly linear except in a hot volume which holds only a few percent of mode kinetic energy. Finally over the range 2 less than or equal to l less than or equal to 30, we summed all zonal harmonics, m, for a given l and computed the relative angular orientations that would release the most nuclear energy. This should be close to the physically preferred angular state of such a family and a few examples were displayed.

Wolff, Charles L.↗

Case Study: Integrate Nuclear Water Desalination - Regional Potable Water in Arizona

The present study analyzes the economic viability of an Integrated Energy System (IES) that couples a Reverse Osmosis (RO) water desalination facility with a Nuclear Power Plant (NPP). The case study is conducted in collaboration with Arizona Public Service (APS), the operating owner of the Palo Verde Generating Station (PVGS) NPP. Cooling water for the reactor steam cycle is derived from treated effluent from municipal wastewater treatment plants. APS has established a long-term water resources program to effect a substantial reduction in plant cooling costs through advanced treatment and cooling technologies, and through the use of alternative water sources to replace the increasingly expensive effluent. One possible option is to replace some amount of the annual volume of effluent with brackish groundwater from a local regional aquifer. Although much less expensive than the municipal effluent, the quantity of brackish groundwater that could be used for plant cooling is limited as a result of the salinity and its impact on plant operation. Consequently, supplemental treatment could be required such that a greater amount of brackish groundwater could be used to reduce the demand on effluent. A study was conducted in 2018 by Idaho National Laboratory (INL) to investigate the economics of a PVGS onsite RO desalination plant that would reduce the salinity of a municipal effluent and brackish water blend to an acceptable level. One of the main findings of that study was that the overall economics of water desalination can be greatly improved if, in addition to cooling water for PVGS, potable water could also be produced and sold for profit. In fact, the study concluded that only producing cooling water for PVGS via RO desalination is not economically viable. The present report investigates the economic impact of a large, regional RO desalination plant that could provide potable water for the region, considering the conclusions from the 2018 scoping study. The study looks in particular at the water-market situation for the developing municipalities in the west valley of Phoenix. In addition to providing potable water for the municipalities, the existing infrastructure that conveys effluent to the Palo Verde plant and onsite water treatment facilities could be used to manage the RO concentrate. The processed concentrate could lead to a cost reduction in plant cooling by replacing some amount of effluent. The analysis reported here considers two cases (for various scenarios). First, the Base Case considers that neither the regional nor the onsite RO is built. The 2018 INL study showed that some brackish water can be blended with the municipal effluent water without having to build the onsite RO. That correspond to the maximum economically profitable option. The Base Case is where APS pumps the maximum volume of less-expensive brackish water (limited by water chemistry in the circulating water system), i.e. the case for which cooling water acquisition and treatment cost are lowest (without RO). Second, the proposed RO Case includes two RO plants, one onsite at PVGS and another larger, regional RO plant close to the brackish water wells. The regional RO produces potable water that is sold to the regional municipalities, while the PVGS onsite RO treats (part of) the regional ROs' concentrate and brackish water blend. The desalinated water from the PVGS RO is used in the circulating water system at PVGS. The analysis evaluates the difference in economics, using the Net Present Value (NPV) and Internal Rate of Return (IRR), between the cases. By comparing the two cases, in addition to evaluating the economics of the regional RO, we can also assess the impact of the regional RO on PVGS operational costs and, consequently, APS economics. The study shows that there exist combinations of regional RO and PVGS RO sizes for which the total blowdown and water chemistry limits at PVGS (including regional RO concentrate treatment at PVGS) are satisfied. However, such combinations only exist if no additional brackish water is directly mixed in the tertiary water system at PVGS. This leads to higher Levelized Costs of Potable Water (LCOPW) compared to cases where additional brackish water is injected (but violate the physical constraints). Additional studies are suggested to investigate the benefit of additional brackish water injection (lowers cooling water cost) versus the cost of lifting the physical constraints, e.g. building additional evaporation ponds. Staying in the case of no additional brackish water and satisfying the existing PVGS constraints, the lowest LCOPW (~0.5 $/m 3 ) can be achieved with a size of the regional RO of ~1.4e7 m 3 /yr (11000 AF/yr) capacity, which leads to ~8.63e6 m 3 /yr (7000 AF/yr) of potable water while no onsite RO at PVGS is built. Considering the vii residential water demand model developed for the Phoenix west valley, the NPV for this regional RO would be ~$100 million if all municipalities in the vicinity participate from the beginning of the project.

97 MATHEMATICS AND COMPUTING↗

Interactions Enhance Ramp Reversal Memory in Locally Phase Separated Materials

The ramp-reversal memory (RRM) effect in metal–insulator transition metal oxides (TMOs), a non-volatile resistance change induced by repeated temperature cycling, has attracted considerable interest in neuromorphic computing and non-volatile memory devices. Our previous defect motion model successfully explained RRM in vanadium dioxide (VO 2 ), capturing observed critical temperature shifts and memory accumulation throughout the sample. However, this approach lacked interactions between metallic and insulating domains. Here, we extend our model by combining a correlated Random Field Ising Model with defect diffusion-segregation, enabling accurate hysteresis modeling while predicting the relationship between RRM and domain interactions. Our simulations demonstrate that the maximum RRM occurs when the turnaround temperature approaches the inflection point. This peak in RRM vs. turnaround temperature is consistent with prior transport measurements, as well as our own optical measurements reported here. Significantly, we find that increasing nearest-neighbor interactions enhances the maximum memory effect, thus providing a clear mechanism for optimizing RRM performance. Since our model employs minimal assumptions, we predict that RRM should be a widespread phenomenon in materials exhibiting patterned phase coexistence of electronic domains. This work not only advances fundamental understanding of memory behavior in TMOs but also establishes a much-needed theoretical framework for optimizing device applications.

36 MATERIALS SCIENCE↗

Identification of aberrant circular RNA expression and its potential clinical value in primary great saphenous vein varicosities

Highlights: • This study identified 232 significantly aberrant circRNAs in primary great saphenous vein varicosities (PGSVVs). • A circRNA-miRNA-gene co-expression network was created. • Hsa{sub c}irc{sub 0}006427, hsa{sub c}irc{sub 0}089810 and hsa{sub c}irc{sub 0}005267 might be potential biological markers for PGSVVs. This study aimed to identify aberrant circRNA expression in primary great saphenous vein varicosities (PGSVVs) and investigate its potential clinical significance. High-throughput sequencing was applied to analyze the differential expression of circRNAs in three paired vein samples of PGSVVs and a control group. Computational bioinformatics analyses, including gene ontology (GO) analysis and encyclopedia of genes and genomes (KEGG) pathway analysis, were performed to further enrich microRNA data. Real-time quantitative reverse transcription-polymerase chain reaction (qRT-PCR) was used to verify the selected aberrant circRNAs in all vein samples, and a receiver operating characteristic (ROC) curve was plotted to evaluate the diagnostic and potential clinical significance. A total of 232 circRNAs were significantly aberrantly expressed in PGSVVs, including 105 and 127 upregulated and downregulated circRNAs, respectively. The predicted top 10 downstream miRNAs of the significantly altered circRNAs are hsa-miR-103a-2-5p, hsa-miR-141-5p, hsa-miR-3692-5p, hsa-miR-4659a-3p, hsa-miR-4659b-3p, hsa-miR-4691-5p, hsa-miR-4778-3p, hsa-miR-6738-3p, hsa-miR-6792-3p and hsa-miR-6873-3p. GO analysis revealed that the most enriched and meaningful biological process, cellular component, and molecular function terms were related to the regulation of catabolic processes, the cytoplasm and ATP binding, respectively. The most enriched and meaningful pathways revealed by KEGG pathway analysis were related to “axon guidance” “vitamin digestion and absorption” and “NF-Kappa B signaling pathway”. Hsa{sub c}irc{sub 0}006427 (P = 0.007), hsa{sub c}irc{sub 0}089810 (P = 0.044) and hsa{sub c}irc{sub 0}005267 (P = 0.049) were significantly downregulated in the PGSVV group relative to their expression levels in the control group, and the area under the ROC curve was 0.9091, 0.8025 and 0.8148, respectively. This study demonstrated that circRNAs were differentially expressed in PGSVVs, and highlights the crucial roles of circRNAs in the pathogenesis of PGSVVs and indicates that hsa{sub c}irc{sub 0}006427, hsa{sub c}irc{sub 0}089810 and hsa{sub c}irc{sub 0}005267 might be potential diagnostic and clinical biological markers.

60 APPLIED LIFE SCIENCES↗

Buoyancy-driven air flow within plenum-to-plenum facility down-comer channel

Reliable measurements of thermal and velocity fields were experimentally investigated under different natural circulation intensities in a dual channel facility designed and developed with a representative geometry of prismatic modular reactor core. Experiments were conducted under steady state conditions to obtain statistically stationary time series signals of temperature and velocity. Insignificant radial temperature variation was observed along the down-comer channel implying that the majority of supplied heat is removed through the upper plenum. Velocity results obtained emphasize the delicate nature of natural circulation phenomena in terms of flow destabilization, and recirculation penetration length. Observed air velocity distribution reveals that downward velocity is proportional to the extent of cooling applied to the setup. The calculated values of the dimensionless group Froude number ( Fr ) in the range of 2 to 10 indicate that air is dominated by momentum and is exiting the channel as a jet. Quantification of turbulent intensities implies that flow destabilization is noticeable along the down-comer channel particularly for the case of high cooling intensity. For 5 °C cooling water temperature, turbulent intensity ($v$ rms / $v$) peaks at the mid-channel (z/L = 0.5) reaching a value of 0.5. This value of turbulent intensity is much higher than the inlet (z/L = 0.96) and outlet (z/L = 0.04) turbulent intensities of 0.2 and 0.06 respectively. This destabilization is because of the flow reversal and heat conduction effects through stainless steel flanges connecting both channels. In conclusion, current results provide detailed velocity and temperature variation which can be useful for validating computational fluid dynamics codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗