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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A Snowball in Hell: The Potential Steam Atmosphere of TOI-1266c

The recent discovery of two planets orbiting TOI-1266 (Stef nsson et al., 2020) offers a rare opportunity to begin observing the simultaneous impacts of both a planet and host star evolving through time. While both planets’ masses are poorly constrained at present, planet c could ultimately fall into one of several categories, including that of a super-Venus or a warm sub-Neptune. This latter scenario would mean that TOI-1266c could still have a substantial water inventory if it originally formed beyond the ice line and migrated to its present location. If so, then planet c would be a long-lived analogue of Venus during its runaway greenhouse state, which is thought to have lasted millions of years (e.g., Zahnle & Kasting, 1986).

C. E. ‘Sonny’ Harman↗
DOE OSTI2022

Frictional properties of Opalinus Clay: influence of humidity, normal stress and grain size on frictional stability

SUMMARY The Opalinus Clay (OPA) is a clay-rich formation considered as a potential host rock for radioactive waste repositories and as a caprock for carbon storage in Switzerland. Its very low permeability (10−19 to 10−21 m2) makes it a potential sealing horizon, however the presence of faults that may be activated during the lifetime of a repository project can compromise the long-term hydrological confinement, and lead to mechanical instability. Here, we have performed laboratory experiments to test the effect of relative humidity (RH), grain size (g.s.) and normal stress on rate-and-state frictional properties and stability of fault laboratory analogues corresponding to powders of OPA shaly facies. The sifted host rock powders at different grain size fractions (<63 μm and 63 < g.s. < 125 μm), at room (∼25 per cent) and 100 per cent humidity, were slid in double-direct shear configuration, under different normal stresses (5–70 MPa). We observe that peak friction, μpeak and steady-state friction, μss, depend on water vapour content and applied normal stress. Increasing relative humidity from ∼25 per cent RH (room humidity) to 100 per cent RH causes a decrease of frictional coefficient from 0.41 to 0.35. The analysis of velocity-steps in the light of rate-and-state friction framework shows that the stability parameter (a–b) is always positive (velocity-strengthening), and it increases with increasing sliding velocity and humidity. The dependence of (a–b) on slip rate is lost as normal stress increases, for each humidity condition. By monitoring the variations of the layer thickness during the velocity steps, we observe that dilation (Δh) is directly proportional to the sliding velocity, decreases with normal stress and is unaffected by humidity. Microstructural analysis shows that most of the deformation is accommodated within B-shear zones, and the increase of normal stress (σn) promotes the transition from strain localization and grain size reduction to distributed deformation on a well-developed phyllosilicate network. These results suggest that: (1) the progressive loss of velocity dependence of frictional stability parameter (a–b) at σn > 35 MPa is dictated by a transition from localized to distributed deformation and (2) water vapour content does not affect the deformation mechanisms and dilation, whereas it decreases steady-state friction (μss), and enhances fault stability.

58 GEOSCIENCES↗
DOE OSTI2020

Experimental Investigation of Hydraulic Fracturing and Stress Sensitivity of Fracture Permeability Under Changing Polyaxial Stress Conditions

Understanding and predicting fracture propagation and subsequent fluid flow characteristics is critical to geoenergy technologies that engineer and/or utilize favorable geological conditions to store or extract fluids from the subsurface. Fracture permeability decreases nonlinearly with increasing normal stress, but the relationship between shear displacement and fracture permeability is less well understood. We utilize the new Geo–Reservoir Experimental Analogue Technology (GREAT cell), which can apply polyaxial stress states and realistic reservoir temperatures and pressures to cylindrical samples and has the unique capability to alter both the magnitude and orientation of the radial stress field by increments of 11.25° during an experiment. We load synthetic analogue materials and real rock samples to stress conditions representative of 500–1,000 m depth, investigate the hydraulic stimulation process, and then conduct flow experiments while changing the fluid pressure and the orientation of the intermediate and minimum principal stresses. High–resolution circumferential strain measurements combined with fluid pressure data indicate fracture propagation can be both stable (no fluid pressure drop) and unstable (fluid pressure drop). The induced fractures exhibit both opening and shear displacements during their creation and/or during fluid flow with changing radial stress states. Flow tests during radial stress field rotation reveal that fracture normal effective stress has first–order control on fracture permeability but increasing fracture offset can lead to elevated permeabilities at maximum shear stress. Here, the results have implications for our conceptual understanding of fracture propagation as well as fluid flow and deformation around fractures.

58 GEOSCIENCES↗
DOE OSTI2021

Observation and control of the weak topological insulator state in ZrTe5

Abstract A quantum spin Hall (QSH) insulator hosts topological states at the one-dimensional (1D) edge, along which backscattering by nonmagnetic impurities is strictly prohibited. Its 3D analogue, a weak topological insulator (WTI), possesses similar quasi-1D topological states confined at side surfaces. The enhanced confinement could provide a route for dissipationless current and better advantages for applications relative to strong topological insulators (STIs). However, the topological side surface is usually not cleavable and is thus hard to observe. Here, we visualize the topological states of the WTI candidate ZrTe 5 by spin and angle-resolved photoemission spectroscopy (ARPES): a quasi-1D band with spin-momentum locking was revealed on the side surface. We further demonstrate that the bulk band gap is controlled by external strain, realizing a more stable WTI state or an ideal Dirac semimetal (DS) state. The highly directional spin-current and the tunable band gap in ZrTe 5 will provide an excellent platform for applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Investigation of a bacteriochlorin-containing pentad array for panchromatic light-harvesting and charge separation

A new pentad array designed to exhibit panchromatic absorption and charge separation has been synthesized and characterized. The array is composed of a triad panchromatic absorber (a bis(perylene-monoimide)-porphyrin) to which are appended an electron acceptor (perylene-diimide) and an electron donor/hole acceptor (bacteriochlorin) in a crossbar arrangement. The motivation for incorporation of the bacteriochlorin versus a free-base or zinc chlorin utilized in prior constructs was to facilitate hole transfer to this terminal unit and thereby achieve a higher yield of charge separation across the array. The intense S 0 → S 1 (Q y ) band of the bacteriochlorin also enhances absorption in the near-infrared spectral region. Due to synthetic constraints, a phenylethyne linker was used to join the bacteriochlorin to the core porphyrin of the panchromatic triad rather than the diphenylethyne linker employed for the prior chlorin-containing pentads. Static and time-resolved photophysical studies reveal enhanced excited-state quenching for the pentad in benzonitrile and dimethyl sulfoxide compared to the prior chlorin-containing analogues. Success was only partial, however, as a long-lived charge separated state was not observed despite the improved energetics for the final ground-state hole/electron-shift reaction. The apparent reason is more facile competing charge-recombination due to the shorter bacteriochlorin – porphyrin linker that increases electronic coupling for this process. Furthermore, the studies highlight design criteria for balancing panchromatic absorption and long-lived charge separation in molecular architectures for solar-energy conversion.

14 SOLAR ENERGY↗
NASA NTRS1993

Hybrid state-space self-tuning control of uncertain linear systems

The paper presents a hybrid state-space self-tuner using a new dual-rate sampling scheme for digital adaptive control of continuous-time uncertain linear systems. A state-space-based recursive least-squares algorithm, together with a variable forgetting factor, is used for direct estimations of both the equivalent discrete-time uncertain linear system parameters and the associated discrete-time state of a continuous-time uncertain linear system from the sampled input and output data. An analogue optimal regional pole-placement design method is used for designing an optimal observer-based analogue controller. A suboptimal observer-based digital controller is then designed from the designed analogue controller using digital redesign technique. To enhance the robustness of parameter identification and state estimation algorithms, a dynamic bound for a class of uncertain bilinear parameters and a fast-rate digital controller are developed at each fast-sampling period. Also, to accommodate computation loads and computation delay for developing the advanced hybrid self-tuner, the designed analogue controller and observer gains are both updated at each slow-sampling period. This control technique has been successfully applied to benchmark control problems.

Shieh, L. S.↗
DOE OSTI2025

Thermalization and criticality on an analogue–digital quantum simulator

Abstract Understanding how interacting particles approach thermal equilibrium is a major challenge of quantum simulators 1,2 . Unlocking the full potential of such systems towards this goal requires flexible initial state preparation, precise time evolution and extensive probes for final state characterization. Here we present a quantum simulator comprising 69 superconducting qubits that supports both universal quantum gates and high-fidelity analogue evolution, with performance beyond the reach of classical simulation in cross-entropy benchmarking experiments. This hybrid platform features more versatile measurement capabilities compared with analogue-only simulators, which we leverage here to reveal a coarsening-induced breakdown of Kibble–Zurek scaling predictions 3 in theXYmodel, as well as signatures of the classical Kosterlitz–Thouless phase transition 4 . Moreover, the digital gates enable precise energy control, allowing us to study the effects of the eigenstate thermalization hypothesis 5–7 in targeted parts of the eigenspectrum. We also demonstrate digital preparation of pairwise-entangled dimer states, and image the transport of energy and vorticity during subsequent thermalization in analogue evolution. These results establish the efficacy of superconducting analogue–digital quantum processors for preparing states across many-body spectra and unveiling their thermalization dynamics.

Science & Technology - Other Topics↗
NASA NTRS1975

Software for Digital Acquisition System and Application to Environmental Monitoring

Criteria for selection of a minicomputer for use as a core resident acquisition system were developed for the ODU Mobile Air Pollution Laboratory. A comprehensive data acquisition program named MONARCH was instituted in a DEC-8/E-8K 12-bit computer. Up to 32 analog voltage inputs are scanned sequentially, converted to BCD, and then to actual numbers. As many as 16 external devices (valves or any other two-state device) are controlled independently. MONARCH is written as a foreground-background program, controlled by an external clock which interrupts once per minute. Transducer voltages are averaged over user specified time intervals and, upon completion of any desired time sequence, outputted are: day, hour, minute, second; state of external valves; average value of each analogue voltage (E Format); as well as standard deviations of these values. Output is compatible with any serially addressed media.

Copeland, G. E.↗
NASA NTRS1999

Behavior of Filters and Smoothers for Strongly Nonlinear Dynamics

The Kalman filter is the optimal filter in the presence of known gaussian error statistics and linear dynamics. Filter extension to nonlinear dynamics is non trivial in the sense of appropriately representing high order moments of the statistics. Monte Carlo, ensemble-based, methods have been advocated as the methodology for representing high order moments without any questionable closure assumptions. Investigation along these lines has been conducted for highly idealized dynamics such as the strongly nonlinear Lorenz model as well as more realistic models of the means and atmosphere. A few relevant issues in this context are related to the necessary number of ensemble members to properly represent the error statistics and, the necessary modifications in the usual filter situations to allow for correct update of the ensemble members. The ensemble technique has also been applied to the problem of smoothing for which similar questions apply. Ensemble smoother examples, however, seem to be quite puzzling in that results state estimates are worse than for their filter analogue. In this study, we use concepts in probability theory to revisit the ensemble methodology for filtering and smoothing in data assimilation. We use the Lorenz model to test and compare the behavior of a variety of implementations of ensemble filters. We also implement ensemble smoothers that are able to perform better than their filter counterparts. A discussion of feasibility of these techniques to large data assimilation problems will be given at the time of the conference.

Zhu, Yanqui↗
NASA NTRS1999

The Behavior of Filters and Smoothers for Strongly Nonlinear Dynamics

The Kalman filter is the optimal filter in the presence of known Gaussian error statistics and linear dynamics. Filter extension to nonlinear dynamics is non trivial in the sense of appropriately representing high order moments of the statistics. Monte Carlo, ensemble-based, methods have been advocated as the methodology for representing high order moments without any questionable closure assumptions (e.g., Miller 1994). Investigation along these lines has been conducted for highly idealized dynamics such as the strongly nonlinear Lorenz (1963) model as well as more realistic models of the oceans (Evensen and van Leeuwen 1996) and atmosphere (Houtekamer and Mitchell 1998). A few relevant issues in this context are related to the necessary number of ensemble members to properly represent the error statistics and, the necessary modifications in the usual filter equations to allow for correct update of the ensemble members (Burgers 1998). The ensemble technique has also been applied to the problem of smoothing for which similar questions apply. Ensemble smoother examples, however, seem to quite puzzling in that results of state estimate are worse than for their filter analogue (Evensen 1997). In this study, we use concepts in probability theory to revisit the ensemble methodology for filtering and smoothing in data assimilation. We use Lorenz (1963) model to test and compare the behavior of a variety implementations of ensemble filters. We also implement ensemble smoothers that are able to perform better than their filter counterparts. A discussion of feasibility of these techniques to large data assimilation problems will be given at the time of the conference.

Zhu, Yanqiu↗
DOE OSTI2025

Synthesis and Characterization of Homo- and Heteroleptic Neptunium(IV) Heteroarylalkenolate Complexes

Heteroleptic An IV (An = U, Np) chlorido-ketoenaminate complexes of the type [AnCl 2 (TFB-tBuA) 2 (THF)] (An-1 type: U-1, Np-1; TFB-tBuA = 4-(tertbutylamino)- 1,1,1-trifluorobut-3-en-2-one) and the homoleptic Np IV heteroarylalkenolate complexes [Np(PyTFP) 4 ] (Np-2, PyTFP = 1-(pyridin-2-yl)-3,3,3-trifluoroprop- 1-en-2-ol) and [Np(DMOTFP) 4 ] (Np-3, DMOTFP = 1-(4,5-dimethyloxazol- 2-yl)-3,3,3-trifluoroprop-1-en-2-ol) were synthesized and characterized (SC-XRD, NMR, Vis-NIR, MS). While their solid-state structures compare well to those of their uranium analogues, the behavior in solution showed significant differences. The binding motif of the DMOTFP ligand in complex Np-3 can change to form two different complex isomers, as seen by paramagnetic chemical shifts in NMR experiments. Furthermore, the flexibility and the influence of the steric effects at the N-side of the ligands are discussed and compared with its uranium counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Transient Triplet Metallopnictinidenes M–Pn (M = Pd II , Pt II ; Pn = P, As, Sb): Characterization and Dimerization

Nitrenes (R–N) have been subject to a large body of experimental and theoretical studies. The fundamental reactivity of this important class of transient intermediates has been attributed to their electronic structures, particularly the accessibility of triplet vs singlet states. In contrast, electronic structure trends along the heavier pnictinidene analogues (R–Pn; Pn = P–Bi) are much less systematically explored. We here report the synthesis of a series of metallodipnictenes, {M–Pn=Pn–M} (M = Pd II , Pt II ; Pn = P, As, Sb, Bi) and the characterization of the transient metallopnictinidene intermediates, {M–Pn} for Pn = P, As, Sb. Structural, spectroscopic, and computational analysis revealed spin triplet ground states for the metallopnictinidenes with characteristic electronic structure trends along the series. In comparison to the nitrene, the heavier pnictinidenes exhibit lower-lying ground state SOMOs and singlet excited states, thus suggesting increased electrophilic reactivity. Furthermore, the splitting of the triplet magnetic microstates is beyond the phosphinidenes {M–P} dominated by heavy pnictogen atom induced spin–orbit coupling.

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

Spectroscopic Characterization of Mn 1+ Low Oxidation State in Prussian Blue-Based Battery Anodes

Stabilization of ions in exotic oxidation states is beneficial for the development of new materials for green energy technologies. Exotic Mn 1+ was proposed to play a role in the function of sodium-based Prussian blue analogues (PBA) batteries, a highly sought-out technology for industrial energy storage. Here, we report the detailed electronic structure characterization of uncharged and charged sodium-based manganese hexacyanomanganate anodes via Mn K-edge X-ray absorption spectroscopy (XAS), Kβ nonresonant X-ray emission (XES), and resonant inelastic X-ray scattering (RIXS). The latter allowed us to obtain site-selective XANES information about two distinct Mn centers. The obtained spectroscopic data represent the first electronic structure characterization of low-spin Mn 1+ using hard X-ray RIXS and XES and allowed us to confirm its role in anode reduction. In conclusion, our experimental approach can be expanded to analysis of analogues with other 3d transition metals broadening the application of exotic ionic states in materials engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Spin-Valley Locking in 2 H -TaS 2 and Its Co-Intercalated Counterpart: Roles of Surface Domains and Co Intercalation

Tuning and probing spin-valley coupling is key to understanding correlated ground states in 2H-TaS 2 . Its magnetically intercalated analogue, Co 1/3 TaS 2 , introduces additional degrees of freedom, including modified interlayer coupling and magnetism, to modulate spin-valley physics. Surface-sensitive probes like ARPES are essential for accessing surface spin texture, yet previous studies on 2H-TMDs have reported conflicting results regarding spin-polarized bands, leaving open whether these discrepancies are intrinsic or extrinsic. Here, in this study, we performed spatially resolved spin-ARPES measurements on 2H-TaS 2 and Co 1/3 TaS 2 . Our results reveal robust spin-valley locking on both compounds. Importantly, Co intercalation enhances interlayer hybridization and introduces magnetism while preserving the TaS 2 -derived spin texture. We further observe a spatial reversal of the out-of-plane spin polarization, which we attribute to different surface domains. This effect complicates quantifying spin textures and may underlie prior inconsistent observations. Our findings provide microscopic insight into how interlayer interactions and surface domains together govern spin-valley phenomena in layered TMDs.

Spin-resolved angle-resolved photoemission spectro↗
DOE OSTI2021

Cs absorption capacity and selectivity of crystalline and amorphous Hf and Zr phosphates

Removal of radioactive Cs from sodium-rich solutions is a technical challenge that goes back to post World War II nuclear waste storage and treatment; and interest in this topic was reinvigorated by the Fukushima-Daiichi nuclear power plant disaster, 10 years ago. Since the 1960's there has been considerable focus on layered Zr phosphates as robust inorganic sorbents for separation of radionuclides such as Cs. Here we present synthesis and characterization, and direct comparison of Cs sorption capacity and selectivity of four related materials: 1) crystalline α-Zr phosphate and α-Hf phosphate, and 2) amorphous analogues of these. Powder X-ray diffraction, thermogravimetry, solid-state 31P magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy, and compositional analysis (inductively coupled plasma optical emission spectroscopy and mass spectroscopy, ICP OES and ICP MS) provided formulae; respectively M(HPO4)2∙1H2O and M(HPO4)2∙4H2O (M = Hf, Zr) for crystalline and amorphous analogues. Maximum Cs loading, competitive Cs-Na selectivity and maximum Cs-Na loading followed by the above characterizations plus 133Cs MAS-NMR spectroscopy revealed that amorphous analogues are considerably better Cs-sorbents (based on maximum Cs-loading and selectivity over Na) than the well-studied crystalline Zr-analogue. Additionally, crystalline α-Hf phosphate is better Cs-sorbent than crystalline α-Zr phosphate. All these studies consistently show that Hf phosphate is less crystallize than Zr phosphate, when obtained under similar or identical synthesis conditions. We attribute this to lower solubility of Hf phosphate compared to Zr phosphate, preventing ‘defect healing’ during the synthesis process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal–Organic Frameworks with Zero and Low‐Valent Metal Nodes Connected by Tetratopic Phosphine Ligands

Abstract Metal–organic frameworks (MOFs) constructed with M 0 nodes are attractive targets due to the reactivity of these low‐valent metals, but examples of these MOFs remain exceedingly rare. The rational design of three‐dimensional MOFs with Pd 0 and Pt 0 nodes using tetratopic phosphine ligands is reported. Five new MOFs have been synthesized by systematic variation of the phosphine ligands and metal precursors employed, and these represent the first examples of MOFs constructed using phosphine–metal bonds as the sole structural component. The MOFs display solid‐state luminescence, with emission maxima that are significantly red‐shifted compared to Pd(PPh 3 ) 4 . In addition, a Rh I low‐valent coordination solid based on the same linker design is reported, which displays solid‐state luminescence that is not observed for the molecular analogue.

Sikma, R. Eric↗