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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Exploring leakage in dielectric films via automated experiments in scanning probe microscopy

Here electronic conduction pathways in dielectric thin films are explored using automated experiments in scanning probe microscopy (SPM). In this study, we use large field of view scanning to identify the position of localized conductive spots and develop an SPM workflow to probe their dynamic behavior at higher spatial resolution as a function of time, voltage, and scanning process in an automated fashion. Using this approach, we observe the variable behaviors of the conductive spots in a 20-nm-thick ferroelectric Hf 0.54 Zr 0.48 O 2 film, where conductive spots disappear and reappear during continuous scanning. There are also fresh conductive spots that develop during scanning. The automated workflow is universal and can be integrated into a wide range of microscopy techniques, including SPM, electron microscopy, optical microscopy, and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Role of weak interlayer coupling in ultrafast exciton-exciton annihilation in two-dimensional rhenium dichalcogenides

Strong interactions between excitons are a characteristic feature of two-dimensional (2D) semiconductors, determining important excitonic properties, such as exciton lifetime, coherence, and photon-emission efficiency. Rhenium disulfide (ReS 2 ), a member of the 2D transition-metal dichalcogenide (TMD) family, has recently attracted great attention due to its unique excitons that exhibit excellent polarization selectivity and coherence features. However, an in-depth understanding of exciton-exciton interactions in ReS 2 is still lacking. In this work, we used ultrafast pump-probe spectroscopy to study exciton-exciton interactions in monolayer (1L), bilayer (2L), and triple layer ReS 2 . Additionally, we directly measure the rate of exciton-exciton annihilation, a representative Auger-type interaction between excitons. It decreases with increasing layer number, as observed in other 2D TMDs. However, while other TMDs exhibit a sharp weakening of exciton-exciton annihilation between 1L and 2L, such behavior was not observed in ReS 2 . We attribute this distinct feature in ReS 2 to the relatively weak interlayer coupling, which prohibits a substantial change in the electronic structure when the thickness varies. This work not only highlights the unique excitonic properties of ReS 2 but also provides novel insight into the thickness dependence of exciton-exciton interactions in 2D systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Foundational insights into the mechanical and molecular evolution of porcine skin gelatin during gelation

Gelatin is a widely used material in biomedical fields, particularly in regenerative medicine and tissue engineering, due to its biocompatibility and versatile properties. While prior research has explored methods to enhance gelatin's mechanical strength and stability, fundamental studies on gelatin, specifically its curing process, mechanical stiffness, and chemical evolution during gelation, remain limited. This study uses ultrasonic testing and Fourier Transform Infrared Spectroscopy (FTIR) to examine gelatin's stiffness and molecular changes during gelation. Samples of 175 and 300 Porcine Skin Bloom Strength Gelatin at concentrations of 2% and 6% (w/v) were analyzed. Through transmission ultrasonic testing helped identify key transition points in gelation, with higher concentrations exhibiting delayed transitions. FTIR revealed that C-N bond formation peaks early while N-H bond deformation persists. A correlation emerged between sound speed and peak absorbance, suggesting that changes in molecular mobility may contribute to the observed sound speed behavior during periods of active bond formation. However, as gelation continues, fewer bonding components may be available, potentially decreasing molecular movement and contributing to the observed increase in sound speed. These findings provide insights into gelatin's mechanical and chemical evolution, offering a framework for improved control over its gelation kinetics. Swept-Frequency Acoustic Interferometry (SFAI) was performed at the end of the curing process to measure the sound speed, enabling the calculation of the bulk moduli of the gelatin samples. The combined use of ultrasonic and FTIR testing provides a non-destructive method for characterizing gelatin and other biomaterials. This approach advances understanding of gelatin curing behavior and supports the development of safer biomaterials with tailored mechanical properties for various applications such as tissue engineering and regenerative medicine.

Biomaterials↗
DOE OSTI2024

Simulations of Stochastic Fluid Dynamics near a Critical Point in the Phase Diagram

Here, we present simulations of stochastic fluid dynamics in the vicinity of a critical endpoint belonging to the universality class of the Ising model. This study is motivated by the challenge of modeling the dynamics of critical fluctuations near a conjectured critical endpoint in the phase diagram of quantum chromodynamics (QCD). We focus on the interaction of shear modes with a conserved scalar density, which is known as model H. We show that the observed dynamical scaling behavior depends on the correlation length and the shear viscosity of the fluid. As the correlation length is increased or the viscosity is decreased we observe a crossover from the dynamical exponent of critical diffusion, z≃4, to the expected scaling exponent of model H, z≃3. We use our method to investigate the time-dependent correlation function of non-Gaussian moments M n (t) of the order parameter. We find that the relaxation time depends in a nontrivial manner on the power n.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Observation of an Unexpected n -Type Semiconducting Behavior in the New Ternary Zintl Phase Eu 3 InAs 3

The ternary arsenides Eu 3 InAs 3 and Sr 3 InAs 3 have been obtained by reactions of the elements in In flux at 1373 K. Structure elucidation by single-crystal X-ray diffraction reveals that Eu 3 InAs 3 and Sr 3 InAs 3 adopt the same orthorhombic structure (space group Pnma, Z = 4, Ca 3 AlAs 3 structure type) with unit cell parameters a = 12.9179(9) Å, b = 4.3990(3) Å, c = 13.9337(10) Å and a = 13.0218(11) Å, b = 4.4364(4) Å, c = 14.1339(12) Å, respectively. The structure consists of linear chains of corner-sharing InAs4 tetrahedra, [InAs 2 As 2/2 ] 6– , and Eu 2+ /Sr 2+ cations. Therefore, both Eu 3 InAs 3 and Sr 3 InAs 3 are valence-precise Zintl phases. As expected from the closed-shell electronic configurations, semiconducting behavior is confirmed by resistivity measurements on single crystals for both and by electronic band structure calculations for Sr 3 InAs 3 . The temperature dependence of resistivity and the computational work are in agreement that Eu 3 InAs 3 and Sr 3 InAs 3 are intrinsic semiconductors with narrow band gaps. Thermopower measurement on single-crystalline samples of Eu 3 InAs 3 shows that in the whole measured temperature range, from 300 to 700 K, the values for the Seebeck coefficient are negative. The observation of a negative Seebeck coefficient with very large absolute value (>400–500 μV K –1 at 700 K) is unexpected among the Zintl phases and suggestive that electrons are the majority charge carriers. Such a rare, n-type charge transport in an undoped compound such as Eu 3 InAs 3 , a material that has not been purposely optimized, could indicate native “defect” chemistry, and not extrinsic doping, as a reason for the unusual behavior. Here, a possible explanation involves a mixed-valent Eu 2+ /Eu 3+ state, which might be inferred from the measured effective paramagnetic moment of 7.2 μB per Eu atom, which is lower than the theoretically predicted value for free-ion moment of 7.9 μ B /Eu.

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

Enhanced Low-Temperature Thermoelectric Performance in (PbSe) 1+δ (VSe 2 ) 1 Heterostructures due to Highly Correlated Electrons in Charge Density Waves

We explore the effect of charge density wave (CDW) on the in-plane thermoelectric transport properties of (PbSe) 1+δ (VSe 2 ) 1 and (PbSe) 1+δ (VSe 2 ) 2 heterostructures. In (PbSe) 1+δ (VSe 2 ) 1 we observe an abrupt 86% increase in the Seebeck coefficient, 245% increase in the power factor, and a slight decrease in resistivity over the CDW transition. This behavior is not observed in (PbSe) 1+δ (VSe 2 ) 2 and is rather unusual compared to the general trend observed in other materials. The abrupt transition causes a deviation from the Mott relationship through correlated electron states. Raman spectra of the (PbSe) 1+δ (VSe 2 ) 1 material show the emergence of additional peaks below the CDW transition temperature associated with VSe 2 material. Temperature-dependent in-plane X-ray diffraction (XRD) spectra show a change in the in-plane thermal expansion of VSe 2 in (PbSe) 1+δ (VSe 2 ) 1 due to lattice distortion. Here, the increase in the power factor and decrease in the resistivity due to CDW suggest a potential mechanism for enhancing the thermoelectric performance at the low temperature region.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Two-dimensional burn velocity and analysis of burn products of nitromethane at high pressure

We have studied the laser-initiated deflagration of nitromethane (CH 3 NO 2 ) under high static pressure in the diamond anvil cell. Time-resolved images of the deflagrations have been obtained using intensified CCDs (ICCD). In contrast with previous work, we rely on spontaneous emission from the reaction, rather than changes in the speckle pattern produced by artificial illumination of the sample. Furthermore, as opposed to the 1D records obtained previously with streak cameras, ICCDs permit imaging of the burn in two dimensions providing the ability to directly observe anisotropic deflagration behavior. Here, we report several examples of this behavior and discuss its possible origins. We have also investigated the products of the reaction using Raman spectroscopy. At pressures below 25 GPa, the burn product is observed to be opaque and has a Raman spectrum consistent with a carbonaceous soot. At pressures above 25 GPa, the burn product is observed to be transparent (consistent with earlier reports) and its Raman spectrum reveals the presence of molecular N 2 and a nitrogen-carbonate species. The latter species can be recovered to ambient pressure and has a Raman spectrum consistent with ammonium carbonate or ammonium bicarbonate. To aid interpretation of the Raman spectra, measurements have also been made on the isotopologues CH 3 15 NO 2 and 13 CH 3 NO 2 . This work establishes the importance of advanced time-resolved imaging to reveal the details of deflagration under high pressure and further advances our understanding of the corresponding chemistry.

Deflagration↗
DOE OSTI2023

Collaborative Proposal: Improving Understanding of the Internal Structure and Dynamics of Deep Convection Using ARM Observations and Large Eddy Simulations (Final progress report)

This is the final technical report for the DOE Atmospheric System Research funded project entitled "Collaborative Proposal: Improving Understanding of the Internal Structure and Dynamics of Deep Convection Using ARM Observations and Large Eddy Simulations". This project addressed several science questions related to the structure and behavior of deep convective clouds in the atmosphere. It applied knowledge gained from this work to improve the deep cumulus convection parameterization in the Community Earth System Model (CESM). Specific outcomes related to the project include an improved understanding of: (1) how convective cloud environments regulate the size of thermals reaching the upper troposphere, and hence the shallow-to-deep convective transition; (2) the role of dynamic pressure forcing in thermal and convective cloud evolution; and (3) the role of vertical wind shear on the behavior of moist thermals and the transition from shallow to deep convection. Although the primary motivation of this project was to improve basic understanding of thermal dynamics in atmospheric convection, an important component of this work was using this improved understanding to modify the representation of entrainment and vertical velocity profiles in the Zhang-McFarlane cumulus parameterization used in CESM. This work also had a strong observational component, with analyses of Atmospheric Radiation Measurement (ARM) observations to characterize thermal characteristics and behavior. Observations collected during the ARM-supported CACTI field project were used with high-resolution simulations to explore environmental controls on deep convection initiation. Data from the ARM-supported MC3E field project were also used to evaluate the representation of updraft vertical velocities in the Zhang-McFarlane cumulus parameterization. This project directly supported the training of two post-doctoral researchers and led to 16 peer-reviewed published papers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Numerical Treatment of Shock-induced Nuclear Burning in Double Detonation Type Ia Supernovae

We present a benchmark problem to assess the treatment of shock-induced nuclear burning in the context of double detonation Type Ia supernovae. In a stratified white dwarf model, we implement a shock-detection criterion that suppresses burning in zones characterized by compression and significant pressure gradients, controlled by a tunable parameter, f shock . One-dimensional simulations, using the open-source Castro suite, were conducted across three treatments—burning fully enabled, and burning suppressed with f shock = 2/3 and f shock = 1—across three spatial resolutions (5.0, 2.5, and 0.3125 km). At the finest resolution, the burning-enabled and f shock = 1 models converge, while the f shock = 2/3 front continues to show slight offset behavior. Since most simulations are carried out at much lower resolutions, our tests support the idea that burning in shocks should always be disabled in practice. We also observe that the behavior of lower-resolution simulations remains extremely sensitive to the choice of f shock .

GPU computing↗
DOE OSTI2024

Mixed-Chalcogen 2D Silver Phenylchalcogenides (AgE 1– x E x Ph; E = S, Se, Te)

Alloying is a powerful strategy for tuning the electronic band structure and optical properties of semiconductors. Here, we investigate the thermodynamic stability and excitonic properties of mixed-chalcogen alloys of two-dimensional (2D) hybrid organic-inorganic silver phenylchalcogenides (AgEPh; E = S, Se, Te). Using a variety of structural and optical characterization techniques, we demonstrate that the AgSePh-AgTePh system forms homogeneous alloys (AgSe 1-x Te x Ph, 0 ≤ x ≤ 1) across all compositions, whereas the AgSPh-AgSePh and AgSPh-AgTePh systems exhibit distinct miscibility gaps. Density functional theory calculations reveal that chalcogen mixing is energetically unfavorable in all cases, but comparable in magnitude to the ideal entropy of mixing at room temperature. Because AgSePh and AgTePh have the same crystal structure (which is different from AgSPh), alloying is predicted to be thermodynamically preferred over phase separation in the case of AgSePh-AgTePh, whereas phase separation is predicted to be more favorable than alloying for both the AgSPh-AgSePh and AgSPh-AgTePh systems, in agreement with experimental observations. Homogeneous AgSe1-xTexPh alloys exhibit continuously tunable excitonic absorption resonances in the ultraviolet-visible range, while the emission spectrum reveals competition between exciton delocalization and self-trapping behavior. Altogether, these observations provide new insight into the thermodynamics of 2D silver phenylchalcogenides and the effect of lattice composition on electron-phonon interactions in 2D hybrid organic-inorganic semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase separation and state oscillation of active inertial particles

Active matter systems are of great interest for their novel out-of-equilibrium collective behavior. Active Brownian particles (ABPs) are known to exhibit clustering and motility-induced phase separation, and there have been many studies revealing this rich behavior in the overdamped limit of Brownian motion, where inertial effects are insignificant. In this work, we simulate an Active Inertial Particle (AIP) model where we focus on the underdamped, rather than overdamped limit, to study the interplay between particle inertia and collective behavior, such as phase separation. We show that inertia reduces particle motility due to collisions and a longer time delay for particles to regain speed, thereby suppressing phase separation relative to that observed in the overdamped limit. Additionally, we observe interesting oscillatory behavior between a phase separated steady-state and a homogeneous fluid state that results from inertia-induced collective motion within active clusters due to momentum transfer. Such oscillatory behavior has been reported for ABP systems with particle shape anisotropy, where collective motion is mediated by particle shape anisotropy. Furthermore, we confirm that there is no single characteristic frequency for the oscillatory behavior. The power spectral density is a power law in the high frequency domain, with an exponent close to -2.5.

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

Multichannel photoelectron phase lag across atomic barium autoionizing resonances

Phase lag associated with coherent control where an excited system decays into more than one product channel has been subjected to numerous investigations. Although previous theoretical studies have treated the phase lag across resonances in model calculations, quantitative agreement has never been achieved between the theoretical model and an experimental measurement of the phase lag from the ω-2ω ionization of atomic barium. Yamazaki and Elliot, Phys. Rev. Lett. 98, 053001 (2007); Phys. Rev. A 76, 053401 (2007), suggesting that a toy model with phenomenological parameters is inadequate to describe the observed phase lag behavior. Here the phase lag is treated quantitatively in a multichannel coupling formulation, and our calculation based on a multichannel quantum defect and R-matrix treatment achieves good agreement with the experimental observations. Our treatment also develops formulas to describe the effects of hyperfine depolarization on multiphoton ionization processes. Moreover, we identify resonances between Ba + 5d 3/2 and 5d 5/2 thresholds that have apparently never been experimentally observed and classified.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

The Satellite Image Simulation Toolkit

The Satellite Image Simulation Toolkit (SatIST) is a python software package designed to generate diverse and realistic satellite imaging scenarios. It serves as a toolkit for simulating data that supports the development and testing of algorithms used in satellite detection, calibration, and characterization. SIST provides a suite of simulation tools that allow users to replicate various satellite observation conditions, including sidereal and target tracking. By enabling the creation of scenarios that mimic real-world satellite operations, SIST facilitates advancements in satellite image data processing and the study of satellite behavior under different observational parameters.

Perloff, AlexxS [Lawrence Livermore National Labor↗
DOE OSTI2020

Superconducting Dome in Nd 1-x Sr x NiO 2 Infinite Layer Films

We show the phase diagram of Nd 1-x Sr x NiO 2 infinite layer thin films grown on SrTiO 3 . A superconducting dome spanning 0.125 < x < 0.25 is found, remarkably similar to cuprates, albeit over a narrower doping window. However, while cuprate superconductivity is bounded by an insulator for underdoping and a metal for overdoping, here we observe weakly insulating behavior on either side of the dome. Furthermore, the normal state Hall coefficient is always small and proximate to a continuous zero crossing in doping and in temperature, in contrast to the ~ 1/x dependence observed for cuprates. This suggests the presence of both electronlike and holelike bands, consistent with band structure calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Nonequilibrium Behavior in Isoprene Secondary Organic Aerosol

Recent studies have shown that instantaneous gas-particle equilibrium partitioning assumptions fail to predict SOA formation, even at high relative humidity (~85%), and photochemical aging seems to be one driving factor. In this study, we probe the minimum aging time scale required to observe nonequilibrium partitioning of semivolatile organic compounds (SVOCs) between the gas and aerosol phase at ~50% RH. Seed isoprene SOA is generated by photo-oxidation in the presence of effloresced ammonium sulfate seeds at <1 ppbv NO x , aged photochemically or in the dark for 0.3–6 h, and subsequently exposed to fresh isoprene SVOCs. Our results show that the equilibrium partitioning assumption is accurate for fresh isoprene SOA but breaks down after isoprene SOA has been aged for as short as 20 min even in the dark. Modeling results show that a semisolid SOA phase state is necessary to reproduce the observed particle size distribution evolution. The observed nonequilibrium partitioning behavior and inferred semisolid phase state are corroborated by offline mass spectrometric analysis on the bulk aerosol particles showing the formation of organosulfates and oligomers. Here, the unexpected short time scale for the phase transition within isoprene SOA has important implications for the growth of atmospheric ultrafine particles to climate-relevant sizes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Pulse Radiolysis Study of Radiation Effect on Molten Salt

The molten salt reactor concept, where nuclear fuel is dissolved in a molten salt that also serves as the heat transfer fluid, is a leading candidate for next generation nuclear reactors. This necessitates a thorough understanding of radiation effects on molten salt media to support the design, development, and deployment of such reactors. Early, pioneering pulse radiolysis molten salt experiments observed key primary radiolysis products such as the solvated electron (esolv?) and dichloride radical anion (Cl2??), but left many fundamental mechanistic and reactivity questions unanswered. Here we report on the reaction kinetics of esolv? and Cl2?? in molten LiCl-KCl eutectic salt doped with Zn2+ ion, using electron pulse radiolysis to observe the transient behavior from nanosecond to microsecond time scales. Experiments were performed at the BNL Laser-Electron Accelerator Facility using a recently-developed high-temperature sample holder. Prompt formation of esolv? and Cl2?? are observed; esolv? decays within hundreds of nanoseconds while Cl2?? decays more slowly by second-order kinetics, more likely by cross-recombination rather than disproportionation. This work was supported as part of the Molten Salts in Extreme Environments Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗
DOE OSTI2023

Engineering Relaxor Behavior in (BaTiO 3 ) n /(SrTiO 3 ) n Superlattices

Complex-oxide superlattices provide a pathway to numerous emergent phenomena because of the juxtaposition of disparate properties and the strong interfacial interactions in these unit-cell-precise structures. This is particularly true in superlattices of ferroelectric and dielectric materials, wherein new forms of ferroelectricity, exotic dipolar textures, and distinctive domain structures can be produced. Here, in this study, relaxor-like behavior, typically associated with the chemical inhomogeneity and complexity of solid solutions, is observed in (BaTiO 3 ) n /(SrTiO 3 ) n (n = 4–20 unit cells) superlattices. Dielectric studies and subsequent Vogel–Fulcher analysis show significant frequency dispersion of the dielectric maximum across a range of periodicities, with enhanced dielectric constant and more robust relaxor behavior for smaller period n. Bond-valence molecular-dynamics simulations predict the relaxor-like behavior observed experimentally, and interpretations of the polar patterns via 2D discrete-wavelet transforms in shorter-period superlattices suggest that the relaxor behavior arises from shape variations of the dipolar configurations, in contrast to frozen antipolar stripe domains in longer-period superlattices (n = 16). Moreover, the size and shape of the dipolar configurations are tuned by superlattice periodicity, thus providing a definitive design strategy to use superlattice layering to create relaxor-like behavior which may expand the ability to control desired properties in these complex systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Geochemical-hydromechanical couplings during water-serpentinized harzburgite interactions at 20° C and 30 bars

Interaction of groundwater with the serpentinized harzburgites of the upper mantle plays an important role in the geologic carbon cycle and serpentinization processes. Here, in this study, an intact serpentinized harzburgite with more than 60% lizardite from the Semail ophiolite in Oman was reacted with water at near neutral pH and low PCO 2 to observe its dissolution behavior and reaction path within the CaO-MgO-SiO 2 -CO 2 -H 2 O system at 20 °C and 30 bars. In the experiment, mass (i.e. H 2 O, ions) transfer is by diffusion and the selected temperature and pressure conditions mimic water-rock interactions at the shallow portions of most ultramafic rock hosted aquifers. Equilibrium activity-activity diagrams and thermodynamic data were used to compare the experimentally determined reaction path with the theoretical stability boundaries for minerals involved to investigate the evolution of bulk chemical composition, mineralogy, and water composition. The experiments demonstrated that (i) the water-rock interactions increased the pH of the aqueous phase from 5.9 to 7.5 over a period of 18 weeks; (ii) the dissolution of lizardite, orthopyroxene (enstatite), and clinopyroxene (diopside and augite) increased the concentration of Mg, Ca, and Si in the aqueous phase; (iii) the dissolution was incongruent with respect to Mg and Si, favoring Si release at pH > 6 due to (a) breaking of more reactive cation‑oxygen bonds that is consistent with the stoichiometry of magnesium for proton exchange reaction which favors a surface that is enriched in Mg at basic conditions, and (b) preferential dissolution of clinopyroxene Mg 1.30 Ca 0.52 Fe 0.06 Si 2 O 6 ; (iv) the aqueous phase was undersaturated with respect to carbonate (e.g. calcite, magnesite, and hydromagnesite) and hydrous (e.g. lizardite, chrysotile, brucite, and talc) minerals; (v) the bulk chemical composition and mineralogy of the intact serpentinized harzburgite matrix did not change; (vi) the thermodynamic data can successfully predict water-intact serpentinized harzburgite behavior if the water chemical composition can be constrained; and (vii) no detectable macroscopic form of damage (e.g. microcracks forming as a result of differential stress fields due to changes in volume during chemical reaction) was observed.

Carbonation↗