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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

A variational method for the calculation of dynamic polarizabilities and two-photon transition moments - The dressed molecule approach

The solution of the time-dependent Schroedinger equation of the molecule + radiation field system is analyzed. A quantized radiation field is used. The relationship between the oscillatory wave function and the dressed state wave function is established, the oscillatory wave function being the solution if the radiation field is turned on at t = 0 and the dressed state being the stationary solution satisfying the boundary condition only if the field is present at t = negative infinity. In general, the oscillatory wave function can be expressed using a complete set of dressed states. However, in the presence of a nonresonant radiation field, the system is well represented by a single dressed state. Molecular properties such as dynamic polarizabilities and two-photon transition moments can be deduced from the dressed state wave function instead of the oscillatory wave function as in previous methods. Because of its stationary character, the dressed state is more amenable to approximate calculations. A CI method is developed for this purpose. The CI matrix is simple in form and can be readily constructed using existing computer codes. The present method can also be adapted to calculate other optical properties.

Huo, W. M.↗
DOE OSTI2024

Towards Provable Security in Industrial Control Systems Via Dynamic Protocol Attestation

Industrial control systems (ICSs) increasingly rely on digital technologies vulnerable to cyber attacks. Cyber attackers can infiltrate ICSs and execute malicious actions. Individually, each action seems innocuous. But taken together, they cause the system to enter an unsafe state. These attacks have resulted in dramatic consequences such as physical damage, economic loss, and environmental catastrophes. This paper introduces a methodology that restricts actions using protocols. These protocols only allow safe actions to execute. Protocols are written in a domain specific language we have embedded in an interactive theorem prover (ITP). The ITP enables formal, machine-checked proofs to ensure protocols maintain safety properties. We use dynamic attestation to ensure ICSs conform to their protocol even if an adversary compromises a component. Since protocol conformance prevents unsafe actions, the previously mentioned cyber attacks become impossible. We demonstrate the effectiveness of our methodology using an example from the Fischertechnik Industry 4.0 platform. We measure dynamic attestation's impact on latency and throughput. Our approach is a starting point for studying how to combine formal methods and protocol design to thwart attacks intended to cripple ICSs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Nonradiative Properties of Self–Trapped Holes in Ultra–Wide Bandgap Gallium Oxide Film

The photoluminescence (PL) of self-trapped holes (STH) in ultra-wide bandgap β-Ga 2 O 3 is commonly its most dominant light emission and is an inherent property. Thus, gaining knowledge of the crystal dynamics that impact the PL properties is vital to sensor and other technologies. The PL, Raman-phonons, and their interactions are studied at an extreme temperature range of 77–622 K. The PL is studied up to the bandgap value of ≈5 eV. It is found that the high-energy Raman modes provide a major route to the nonradiative process of the PL via STH–phonon interaction with an activation energy of 72 meV. This dynamic is modeled with the configurational coordinate scheme at the strong phonon coupling limit. The exceptionally broad Gaussian PL linewidth manifests this coupling. The weak temperature response of the PL energy peak position indicates that the STH has characteristics of a deep-level defect. This contrasts with the large redshift of ≈220 meV of the optical gap of the film, ascertained from transmission. Unlike the temperature response of the high-energy phonons, the behavior of the low-energy phonons is found to follow the Bose–Einstein population increase, indicating no strong interaction with the STH.

Raman↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Discrete and continuous dynamics modeling of a mass moving on a flexible structure

A general discrete methodology for modeling the dynamics of a mass that moves on the surface of a flexible structure is developed. This problem was motivated by the Space Station/Mobile Transporter system. A model reduction approach is developed to make the methodology applicable to large structural systems. To validate the discrete methodology, continuous formulations are also developed. Three different systems are examined: (1) simply-supported beam, (2) free-free beam, and (3) free-free beam with two points of contact between the mass and the flexible beam. In addition to validating the methodology, parametric studies were performed to examine how the system's physical properties affect its dynamics.

Herman, Deborah Ann↗
NASA NTRS1990

NCTM of liquids at high temperatures using polarization techniques

Temperature measurement and control is extremely important in any materials processing application. However, conventional techniques for non-contact temperature measurement (mainly optical pyrometry) are very uncertain because of unknown or varying surface emittance. Optical properties like other properties change during processing. A dynamic, in-situ measurement of optical properties including the emittance is required. Intersonics is developing new technologies using polarized laser light scattering to determine surface emittance of freely radiating bodies concurrent with conventional optical pyrometry. These are sufficient to determine the true surface temperature of the target. Intersonics is currently developing a system called DAPP, the Division of Amplitude Polarimetric Pyrometer, that uses polarization information to measure the true thermodynamic temperature of freely radiating objects. This instrument has potential use in materials processing applications in ground and space based equipment. Results of thermophysical and thermodynamic measurements using laser reflection as a temperature measuring tool are presented. The impact of these techniques on thermophysical property measurements at high temperature is discussed.

Krishnan, Shankar↗
DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗
DOE OSTI2025

Ligand substituents modulate excited-state lifetime and energy-transfer reactivity in Cu( I ) photosensitizers supported by salicylaldimine and isocyanide ligands

The design of earth-abundant molecular photosensitizers with desirable photophysical properties and good excited-state reactivity is critical for sustainable photochemical applications. Herein, we report a new family of three-coordinate heteroleptic Cu(I) complexes supported by monoanionic salicylaldimine (N^O) chelating ligands and aryl isocyanides. By systematically tuning the steric bulk on each ligand, we establish clear structure–property relationships that govern the excited-state lifetimes and photocatalytic performance metrics of these complexes. Increasing steric congestion on the salicylaldimine ligand, which contributes to the HOMO, results in faster nonradiative decay and shortens excited-state lifetimes. In contrast, introducing steric bulk on the isocyanide ligand, where the LUMO is primarily localized, suppresses nonradiative decay, most likely by inhibiting excited-state geometric relaxation, thereby extending the lifetime up to 375 ns. These photophysical trends correlate directly with performance in triplet–triplet energy transfer (TTET) photocatalysis, where longer-lived complexes enable faster E/Z isomerization of trans-stilbene. This work demonstrates that remote steric modulation of ligand frameworks offers a simple yet powerful strategy for tuning the excited-state dynamics and catalytic properties of this new class of Cu(I) photosensitizers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

An overview of the cosmic dust analogue material production in reduced gravity: the STARDUST experience

The formation, properties and chemical dynamics of microparticles are important in a wide variety of technical and scientific fields including synthesis of semiconductor crystals from the vapour, heterogeneous chemistry in the stratosphere and the formation of cosmic dust surrounding the stars. Gravitational effects on particle formation from vapors include gas convection and buoyancy and particle sedimentation. These processes can be significantly reduced by studying condensation and agglomeration of particles in microgravity. In addition, to accurately simulate particle formation near stars, which takes place under low gravity conditions, studies in microgravity are desired. We report here the STARDUST experience, a recent collaborative effort that brings together a successful American program of microgravity experiments on particle formation aboard NASA KC-135 Reduced Gravity Research Aircraft and several Italian research groups with expertise in microgravity research and astrophysical dust formation. The program goal is to study the formation and properties of high temperature particles and gases that are of interest in astrophysics and planetary science. To do so we are developing techniques that are generally applicable to study particle formation and properties, taking advantage of the microgravity environment to allow accurate control of system parameters.

NASA Discipline Exobiology↗
NASA NTRS1995

On the Feasibility of Satellite Altimeter Tomography

The time-varying field of sea surface height (SSH) reflects a large number of dynamical processes including a broad range of baroclinic waves. Inertia-gravity (IG) and Rossby waves (RW) are readily detected in power spectra F(k) of SSH spatial variations, as well as in wavenumber-frequency spectral, ,k), and autocorrelation functions W(). these statistical characteristics contain information on dynamical processes in the upper thermocline. We show that the well-known 3-segment shape of 1-d spectra (based on SSH variations along satellite tracks) is determined by the Internal Rossby radius of deformation and by the degree of nonlinearity of baroclinic IG waves. Analyzing altimeter-based spectra of SSH variations in the light of a recently proposed theory for IG wave turbulence, we demonstrate that baroclinic IG waves are typically highly nonlinear. For a number of mid- and high-latitude regions, the internal Rossby radius and the wave nonlinearity are estimated from T/P data and shown to agree with expected values. The degree of the wave nonlinearity is of great practical interest. In particular, it tells us about the intensity of internal wave breaking. Furthermore, estimating the velocity of baroclinic RW we derive additional information on the upper layer stratification. These experiments point to the feasibility of using observed SSH field statistics (such F(k) and W()) to monitor properties of and dynamical processes in the upper mixed layer of the ocean.

Satellite Altimeter↗
DOE OSTI2024

Probing intrinsic magnetization dynamics of the Y 3⁢ Fe 5 ⁢O 12 /Bi 2 ⁢Te 3 interface at low temperature

Topological insulator–magnetic insulator (TI–MI) heterostructures hold significant promise in the field of spintronics, offering the potential for manipulating magnetization through topological surface state–enabled spin-orbit torque. However, many TI–MI interfaces are plagued by issues such as contamination within the magnetic insulator layer and the presence of a low-density transitional region of the topological insulator. These interfacial challenges often obscure the intrinsic behavior of the TI–MI system. In this study, we addressed these challenges by depositing sputtered Bi 2 ⁢Te 3 on liquid phase epitaxy grown Y 3 ⁢Fe 5 ⁢O 12 /Gd 3 ⁢Ga 5 ⁢O 12 . The liquid phase epitaxy grown Y 3 ⁢Fe 5 ⁢O 12 has been previously shown to have exceptional interface quality, without an extended transient layer derived from interdiffusion processes of the substrate or impurity ions, thereby eliminating rare-earth impurity-related losses in the MI at low temperatures. At the TI–MI interface, high-resolution depth-sensitive polarized neutron reflectometry confirmed the absence of a low-density transitional growth region of the TI. By overcoming these undesirable interfacial effects, we isolate and probe the intrinsic low-temperature magnetization dynamics and transport properties of the TI–MI interface. In conclusion, our findings revealed strong spin pumping at low temperatures, accompanied by an additional in-plane anisotropy. The enhanced spin pumping at low temperatures is correlated with the observed suppression of bulk conduction and the weak antilocalization in the TI film, highlighting the interplay between the transport and spin pumping behavior in the TI–MI system.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Altered fractal dynamics of gait: reduced stride-interval correlations with aging and Huntington's disease

Fluctuations in the duration of the gait cycle (the stride interval) display fractal dynamics and long-range correlations in healthy young adults. We hypothesized that these stride-interval correlations would be altered by changes in neurological function associated with aging and certain disease states. To test this hypothesis, we compared the stride-interval time series of 1) healthy elderly subjects and young controls and of 2) subjects with Huntington's disease and healthy controls. Using detrended fluctuation analysis we computed alpha, a measure of the degree to which one stride interval is correlated with previous and subsequent intervals over different time scales. The scaling exponent alpha was significantly lower in elderly subjects compared with young subjects (elderly: 0.68 +/- 0.14; young: 0.87 +/- 0.15; P < 0.003). The scaling exponent alpha was also smaller in the subjects with Huntington's disease compared with disease-free controls (Huntington's disease: 0.60 +/- 0.24; controls: 0.88 +/-0.17; P < 0.005). Moreover, alpha was linearly related to degree of functional impairment in subjects with Huntington's disease (r = 0.78, P < 0.0005). These findings demonstrate that strike-interval fluctuations are more random (i.e., less correlated) in elderly subjects and in subjects with Huntington's disease. Abnormal alterations in the fractal properties of gait dynamics are apparently associated with changes in central nervous system control.

NASA Discipline Cardiopulmonary↗
NASA NTRS2001

Dynamic Control of Plans with Temporal Uncertainty

Certain planning systems that deal with quantitative time constraints have used an underlying Simple Temporal Problem solver to ensure temporal consistency of plans. However, many applications involve processes of uncertain duration whose timing cannot be controlled by the execution agent. These cases require more complex notions of temporal feasibility. In previous work, various "controllability" properties such as Weak, Strong, and Dynamic Controllability have been defined. The most interesting and useful Controllability property, the Dynamic one, has ironically proved to be the most difficult to analyze. In this paper, we resolve the complexity issue for Dynamic Controllability. Unexpectedly, the problem turns out to be tractable. We also show how to efficiently execute networks whose status has been verified.

Morris, Paul↗
DOE OSTI2024

Regulation of Side‐Chain Symmetry for Delaying Triplet Formation and Suppressing Non‐Radiative Loss in Organic Solar Cells

Abstract The structural revolutions of non‐fullerene acceptors (NFAs) have driven continuous efficiency breakthroughs in organic solar cells (OSCs). Rational regulation of NFA structures toward efficient exciton dissociation and mitigated non‐radiative recombination is pivotal for OSCs. The incorporation of asymmetric side chains on NFAs can often achieve these goals by inducing a desirable aggregate state. However, it lacks the studies to directly correlate the side‐chain symmetry of NFAs with the exciton delocalization and triplet dynamics in OSCs. Herein, The influence of structural symmetry on the aggregate properties is systematically investigated and exciton/charge dynamics based on two developed biaxial‐conjugated NFAs with varied side‐chain symmetry. The symmetric NFA having diverse molecular packing orientations can form multiple charge transfer channels in its blend with polymer donor, which cannot be found in that comprising the asymmetric ones. Moreover, a slower rate and lower ratio of the spin‐triplet state are formed in the blend of symmetric NFA, resulting in a much lower non‐radiative voltage loss in corresponding OSCs. This study reveals the distinct advantages of symmetric NFAs in both aggregate properties and exciton/charge dynamics over those of asymmetric ones, paving the way for developing high‐performance OSCs using easier‐to‐prepare, low‐cost symmetric materials.

Chemistry↗
DOE OSTI2025

A rheological model for loose sands with insights from DEM

A rheological model for loose granular media is developed to capture both solid-like and fluid-like responses during shearing. The proposed model is built by following the mathematical structure of an extended Kelvin–Voigt model, where an elastic spring and plastic slider act in parallel to a viscous damper. This arrangement requires the partition of the total stress into rate-independent and rate-dependent stress components. To model the solid-like behavior, a simple frictional plasticity model is adopted without modifications, thus contributing to the rate-independent stress. Instead, the fluid-like or rate-dependent stress is further decomposed into deviatoric and volumetric parts, by proposing a new formulation based on a combination of the μ(I) relation, originally developed under pressure-controlled shear, with a pressure-shear rate relation derived under volume-controlled shear. The proposed formulation allows the model to capture both the increase in the friction coefficient and the enhanced dilation at high shear rates. High-fidelity simulation data, obtained from discrete element method and multiscale modelling, are used to evaluate the performance of the proposed constitutive model. The model provides accurate results under both drained and undrained simple shear paths across a wide range of shear rates. Furthermore, it successfully reproduces at much lower computational cost the flowslide mobility computed through multiscale simulations, which is primarily regulated by the shear rate dependence of the material properties during the dynamic runout stage.

Elasticity↗
DOE OSTI2025

Control of solvent adsorption in porous liquids through solvent-solvent interactions

Type 3 Porous Liquids (PLs) are a new class of materials that offer transformative potential for gas capture and utilization. These PLs are comprised of a bulky solvent with a suspended empty nanoporous material that enables selective and high-capacity capture from dilute and complex gas steams. The relationship between the nanoporous material, the structure of the solvent molecules, and the time dependence of solvent adsorption into the nanoporous material governs long term adsorption properties. Herein, molecular dynamics (MD) calculations evaluated the solvent dynamics of nine neat solvents with a broad range of chemical identities and experimental density measurements probed the time-dependent adsorption of these solvents into the ZIF-8 metal-organic frameworks (MOFs) to form PL dispersions over three weeks. Two of the nine dispersion, using glyceryl triacetate and 2’-hydroxyacetopheneone as solvents, presented sufficiently low solvent infiltration—characterized by solvent adsorption less than 40% of the ZIF-8 pore volume—to be viable as PLs. The experimental solvent adsorption data for ZIF-8 dispersed in the four aromatic solvents (acetophenone, methylbenzoate, 2-isopropylphenol, and 2’-hydroxyacetophenone) was fit to a kinetic model to quantify rate of solvent adsorption into ZIF-8. The rates of adsorption of these four similar-sized solvents demonstrated that solvent adsorption is slowed and limited by solvent clustering dynamics that are, in turn, driven by intermolecular hydrogen bonding. Ultimately, experimental solvent sorption measurements indicated that glyceryl triacetate and 2’-hydroxyacetophenone with ZIF-8 formed PLs with the most stable porosity and the greatest potential for gas capture. In conclusion, the combined experimental-computational materials exploration framework used here reveals a novel relationship between molecular scale solvent dynamics and macroscale solvent adsorption kinetics critical for the discovery and rapid evaluation of Type 3 PL compositions.

Hydrogen bonding↗
DOE OSTI2024

Orange carotenoid proteins: structural understanding of evolution and function

Cyanobacteria uniquely contain a primitive water-soluble carotenoprotein, the orange carotenoid protein (OCP). Nearly all extant cyanobacterial genomes contain genes for the OCP or its homologs, implying an evolutionary constraint for cyanobacteria to conserve its function. Genes encoding the OCP and its two constituent structural domains, the N-terminal domain, helical carotenoid proteins (HCPs), and its C-terminal domain, are found in the most basal lineages of extant cyanobacteria. These three carotenoproteins exemplify the importance of the protein for carotenoid properties, including protein dynamics, in response to environmental changes in facilitating a photoresponse and energy quenching. Furthermore, we review new structural insights for these carotenoproteins and situate the role of the protein in what is currently understood about their functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet

The recombination of water ions has diverse scientific and practical implications, ranging from acid-base chemistry and biological systems to planetary environments and applications in fuel cell and carbon conversion technologies. While spatial confinement affects the physicochemical properties of water dynamics, its impact on the recombination process has rarely been studied. In this work, we investigate the dynamics of water, the water ion distribution, and the ion recombination process in water droplets as a function of droplet size through molecular dynamics simulations and adaptive quantum mechanical/molecular mechanical calculations. We compare the dynamics of recombination in water droplet sizes ranging from 100 to 18 000 waters, both in their interiors and on their surfaces. We found that the self-diffusion of water dramatically decreases in droplets with a diameter below 2.2 nm. Using a classical RexPoN force-field, we found that the ions in 1000 H2O's spend almost 50% of the time on the surface and 0.5 nm beneath it with a slight preference for OH- ion to reside longer on the surface. We estimate that, on average, recombination in these drops occurs at 400 ps in 1000 H2O's and 1 ns in 3000 H2O's. We also found that recombination is not limited by the local structure of the surface or the size of the droplet but can be influenced by the geometry of the water wire connecting the ions as they approach each other, which can often prevent recombination. Our results provide insights to the reaction microenvironments presented by nanoscopic water droplets.

Kwon, Soonho↗