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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2014

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

We investigated the atomic structure and infrared spectra of the alumina(0001)/water interface, using first-principles molecular dynamics simulations based on density functional theory within the generalized gradient approximation. The computed structural properties of the interface are in good agreement with the results of synchrotron X-ray experiments. In this work detailed analyses of the computed infrared spectra revealed two types of water molecules at the hydrophilic oxide/water interface: molecules participating in strong “ice-like” hydrogen bonding with the oxide surface and molecules involved in weaker “liquid-like” hydrogen bonding. Our results provide a molecular interpretation of the “ice-like” and “liquid-like” bands observed in sum-frequency vibrational spectroscopy experiments and underscore the significance of strong hydrogen-bonding interactions in determining the orientation of interfacial water molecules.

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

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models

In this work, we present a new stochastic extended Lagrangian molecular dynamics solution to charge equilibration that eliminates self-consistent field (SCF) calculations, thus eliminating the computational bottleneck in solving the charge distribution with standard SCF solvers. By formulating both charges and chemical potential as latent variables and introducing a holonomic constraint that satisfies charge conservation, the SC-XLMD method accurately reproduces thermodynamic, dynamic, and structural properties within the framework of ReaxFF for a bulk water system and highly reactive RDX molecules simulated at high temperature. The SC-XLMD method shows excellent computational performance and is available in the publicly available LAMMPS package.

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

Green’s function methods for excited states and x-ray spectra of functional materials

Many interesting properties of functional materials, such as dynamic response and thermodynamic behavior, depend on their excited state properties. These functional properties are often related to excitations in the system, such as phonons and plasmons, which lead to inelastic losses, lifetime, and other dynamic effects. The excitations are pure many-body correlation effects that are missing from independent particle theories. They are revealed in x-ray spectra such as photoemission and absorption, where they show up as satellites beyond the quasi-particle approximation. Our main focus in this work is the use of Green's function methods to describe these effects. In particular, we discuss how the cumulant Green's function provides a unified treatment of such dynamic correlation effects in many contexts. Besides a robust theoretical framework, these methods also yield widely applicable tools for practical calculations of many functional properties of materials. Furthermore, this methodology is illustrated with a number of applications ranging from optical and x-ray spectra to thermodynamic properties, and dynamic response. Some recent extensions for more correlated systems are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Rapid Cycling and Exceptional Yield in a Metal-Organic Framework Water Harvester

Sorbent-assisted water harvesting from air represents an attractive way to address water scarcity in arid climates. Hitherto, sorbents developed for this technology have exclusively been designed to perform one water harvesting cycle (WHC) per day, but the productivities attained with this approach cannot reasonably meet the rising demand for drinking water. This work shows that a microporous aluminum-based metal-organic framework, MOF-303, can perform an adsorption-desorption cycle within minutes under a mild temperature swing, which opens the way for high-productivity water harvesting through rapid, continuous WHCs. Additionally, the favorable dynamic water sorption properties of MOF-303 allow it to outperform other commercial sorbents displaying excellent steady-state characteristics under similar experimental conditions. Finally, these findings are implemented in a new water harvester capable of generating 1.3 L kg MOF -1 day -1 in an indoor arid environment (32% relative humidity, 27 °C) and 0.7 L kg MOF -1 day -1 in the Mojave Desert (in conditions as extreme as 10% RH, 27 °C), representing an improvement by 1 order of magnitude over previously reported devices. This study demonstrates that creating sorbents capable of rapid water sorption dynamics, rather than merely focusing on high water capacities, is crucial to reach water production on a scale matching human consumption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Finite-Time Universality in Nonequilibrium CFT

Recently, remarkably simple exact results were presented about the dynamics of heat transport in the local Luttinger model for nonequilibrium initial states defined by position-dependent temperature profiles. We present mathematical details on how these results were obtained. We also give an alternative derivation using only algebraic relations involving the energy-momentum tensor which hold true in any unitary conformal field theory (CFT). This establishes a simple universal correspondence between initial temperature profiles and the resulting heat-wave propagation in CFT. We extend these results to larger classes of nonequilibrium states. It is proposed that such universal CFT relations provide benchmarks to identify nonuniversal properties of nonequilibrium dynamics in other models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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 OSTI2019

Hundness versus Mottness in a three-band Hubbard–Hund model: On the origin of strong correlations in Hund metals☆

Hund metals are multi-orbital systems with moderate Coulomb interaction, U, among charges and sizeable Hund’s rule coupling, J(<U), that aligns the spins in different orbitals. They show strong correlation effects, like very low Fermi-liquid coherence scales and intriguing incoherent transport regimes, resulting in bad metallic behavior. But to what extent are these strong correlations governed by Mottness, i.e. the blocking of charge fluctuations close to a Mott insulator transition (MIT) induced by U, or by Hundness, a new route towards strong correlations induced by J? To answer this question, we study the full phase diagram of a degenerate three-band Hubbard–Hund model on a Bethe lattice at zero temperature using single-site dynamical mean-field theory and the numerical renormalization group as efficient real-frequency multi-band impurity solver. Hund metal behavior occurs in this minimal model for a filling close to n{sub d}=2, moderate U and sizeable J, the “Hund-metal regime”. In particular, strong correlations manifest themselves there by an unusually low quasiparticle weight. Generalizing previous results on this model, we show that “spin–orbital separation” (SOS) is a generic Hund’s-coupling-induced feature in the whole metallic regime of the phase diagram for 1<n{sub d}<3 and sizeable J. There orbital screening always occurs at much higher energies than spin screening below which Fermi-liquid behavior sets in. The low quasiparticle weight can then be directly explained in terms of the Hund’s-coupling-reduced Fermi-liquid scale. We carefully analyze the effect of J (Hundness), and the effect of the MIT at n{sub d}=2 and n{sub d}=3 (Mottness) on the energy scales and the nature of SOS. In the Hund-metal regime, far from any MIT, Hundness is shown to be the key player to induce strong correlations by constraining the spin rather than the charge dynamics. There, physical properties are governed by a broad incoherent energy regime of SOS where intriguing Hund metal physics occurs: large, almost unscreened spins are coupled to screened orbital degrees of freedom. With increasing proximity to an MIT correlations are further enhanced and the Fermi-liquid scale is further reduced. However, in the Hund-metal regime, this effect of Mottness is minor. In contrast, very close to the MIT at n{sub d}=2, the incoherent spin–orbital separation regime is strongly downscaled and becomes negligibly small, whereas Mottness – the localization of charges – becomes dominant in inducing strong correlations. Close to the MIT at n{sub d}=3, the SOS regime widens up because the orbital degrees of freedom get blocked by the formation of an S=(3/2) impurity spin, but its nature changes: the orbital and spin dynamics get decoupled. Our results confirm Hundness as a distinct mechanism towards strong correlations in the normal state of Hund metals, leading to various interesting implications for the nature of electronic transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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↗
DOE OSTI2016

On the time needed to reach an equilibrium structure of the radiation belts

In this paper, we complement the notion of equilibrium states of the radiation belts with a discussion on the dynamics and time needed to reach equilibrium. We solve for the equilibrium states obtained using 1D radial diffusion with recently developed hiss and chorus lifetimes at constant values of Kp = 1, 3 and 6. We find that the equilibrium states at moderately low Kp, when plotted vs L-shell (L) and energy (E), display the same interesting S-shape for the inner edge of the outer belt as recently observed by the Van Allen Probes. The S-shape is also produced as the radiation belts dynamically evolve toward the equilibrium state when initialized to simulate the buildup after a massive dropout or to simulate loss due to outward diffusion from a saturated state. Physically, this shape, intimately linked with the slot structure, is due to the dependence of electron loss rate (originating from wave-particle interactions) on both energy and L-shell. Equilibrium electron flux profiles are governed by the Biot number (τ Diffusion /τ loss ), with large Biot number corresponding to low fluxes and low Biot number to large fluxes. The time it takes for the flux at a specific (L, E) to reach the value associated with the equilibrium state, starting from these different initial states, is governed by the initial state of the belts, the property of the dynamics (diffusion coefficients), and the size of the domain of computation. Its structure shows a rather complex scissor form in the (L, E) plane. The equilibrium value (phase space density or flux) is practically reachable only for selected regions in (L, E) and geomagnetic activity. Convergence to equilibrium requires hundreds of days in the inner belt for E > 300 keV and moderate Kp (≤3). It takes less time to reach equilibrium during disturbed geomagnetic conditions (Kp ≥ 3), when the system evolves faster. Restricting our interest to the slot region, below L = 4, we find that only small regions in (L, E) space can reach the equilibrium value: E ~ [200, 300] keV for L = [3.7, 4] at Kp = 1, E ~ [0.6, 1] MeV for L = [3, 4] at Kp = 3, and E ~ 300 keV for L = [3.5, 4] at Kp = 6 assuming no new incoming electrons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Induced fission of Pu 240 within a real-time microscopic framework

Here, we describe the fissioning dynamics of 240 Pu from a configuration in the proximity of the outer fission barrier to full scission and the formation of the fragments within an implementation of density functional theory extended to superfluid systems and real-time dynamics. The fission fragments emerge with properties similar to those determined experimentally, while the fission dynamics appears to be quite complex, with many excited shape and pairing modes. The evolution is found to be much slower than previously expected, and the ultimate role of the collective inertia is found to be negligible in this fully nonadiabatic treatment of nuclear dynamics, where all collective degrees of freedom (CDOF) are included (unlike adiabatic treatments with a small number of CDOF).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Comparative Analysis of Imaging and Measurements of Micrometer-Scale Fracture Aperture Fields Within a Heterogeneous Rock Using PET and X-ray CT

Knowledge of the spatial distribution of fracture apertures is essential for reliable characterization of flow and transport processes in fractured systems and for better understanding of physicochemical matrix–fracture interactions. Here, we propose and test two image-based methods, thereby extending the current experimental capabilities to characterize aperture size distribution in structurally heterogeneous geologic porous media noninvasively. The first approach utilizes an inversion method based on the dataset acquired from positron emission tomography (PET) and the second approach considers an extension of the classic missing attenuation technique that relies on clinical X-ray computed tomography (X-ray CT). Independent sets of imaging experiments are conducted on a fractured basalt core with heterogeneous matrix properties and aperture distributions to compare the two methodologies. A repeat of each experiment is conducted to verify the proposed workflows. The performance of these two imaging techniques is systematically evaluated through the analysis of signal-to-noise ratio, minimum fracture size detectability, and measurement errors. While both approaches provide a reliable estimation of fracture aperture distributions, PET yields a signal-to-noise ratio that is substantially higher than the corresponding X-ray CT measurements. Furthermore, uncertainties of the aperture values for PET are considerably lower ($\bar {\sigma}_{\text {d}} = 15\%$) compared to those obtained from X-ray CT ($\bar {\sigma}_{\text {d}} = 29\%$), allowing for the detection of minimum aperture sizes of 20 $\mu$m with 70% confidence level. Finally, these approaches provide key experimental tools for better understanding dynamic hydromechanical fracture properties in geologic systems.

58 GEOSCIENCES↗
DOE OSTI2021

Emergent moments in a Hund's impurity

Here, motivated by the relevance of Hund's coupling in the context of multiorbital superconductors, we revisit the problem of a multiorbital Kondo impurity with Hund's interaction. Using dynamical large-N techniques, we propose an efficient approach that retains the essential physics at play, while providing a pathway to scalable quantum impurity solvers. We are able to follow the ground state, dynamic, and thermodynamic properties of this system over many decades of temperature. Our approach captures the emergence of large moments and follows the stretched evolution of the physics down to their exponentially suppressed Kondo temperature. We focus our analysis on the intermediate finite temperature phase which presents an alternate paramagnetic state due to the emergent moment and discuss the relevance of this regime to Hund's metals.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2016

A single-site multipole model for liquid water

Accurate and efficient empirical potential energy models that describe the atomistic interactions between water molecules in the liquid phase are essential for computer simulations of many problems in physics, chemistry, and biology, especially when long length or time scales are important. However, while models with non-polarizable partial charges at four or five sites in a water molecule give remarkably good values for certain properties, deficiencies have been noted in other properties and increasing the number of sites decreases computational efficiency. An alternate approach is to utilize a multipole expansion of the electrostatic potential due to the molecular charge distribution, which is exact outside the charge distribution in the limits of infinite distances or infinite orders of multipoles while partial charges are a qualitative representation of electron density as point charges. Here, a single-site multipole model of water is presented, which is as fast computationally as three-site models but is also more accurate than four- and five-site models. The dipole, quadrupole, and octupole moments are from quantum mechanical–molecular mechanical calculations so that they account for the average polarization in the liquid phase, and represent both the in-plane and out-of-plane electrostatic potentials of a water molecule in the liquid phase. This model gives accurate thermodynamic, dynamic, and dielectric properties at 298 K and 1 atm, as well as good temperature and pressure dependence of these properties.

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

Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules

Abstract Developing functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional properties. Here, molecular dynamics (MD) simulations are used to isolate the effect of methyl groups on condensation reactions during the oxidative process and evaluate the impact on elastic modulus by considering three monodisperse pyrene‐based systems with increasing methyl group fraction. A parameter to quantify the reaction progression is designed by computing the number of new covalent bonds formed. Utilizing the previously developed MD framework, it is found that increasing methylation leads to an almost doubling of bond formation, a larger fraction of the new bonds oriented in the direction of tensile stress, and a higher basal plane alignment of the precursor molecules along the direction of tensile stress, resulting in enhanced tensile modulus. Additionally, via experiments, it is demonstrated that precursors with a higher fraction of methyl groups result in a higher alignment of molecules. Moreover, increased methylation results in the lower spread of single molecule alignment which may lead to smaller variations in tensile modulus and more consistent properties in carbon materials derived from methyl‐rich precursors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗