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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 541 records · Page 30

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DOE OSTI2024

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models

Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon (a-C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a-C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Crystal chemical and quantum chemical studies of Ba(Sr)-Nb oxide compounds

The information available on the BaO(SrO)-NbO-NbO2 system with the niobium atom in the lower oxidation degree is very limited. Very few compounds have been found previously in this system. They are BaNbO3, SrxNbO3(0,7=x=1), Ba2Nb2O9, SrNb8O14; and some suggestions on the BaNb8O14 existence have been made also. At the same time Nb-based oxide compounds could be quite interesting in the search of new noncopper high T(sub c) superconductors Researchers studied Ba(Sr) NbxO2x-2 and Ba2(Sr2)-NbxO2x-1 compositions in the phase diagram of BaO(SrO)-NbO-NbO2 system. The synthesis of the materials was carried out in vacuum at the temperatures of 1000 to 1500 C. Barium carbonate and niobium pentoxide were used as initial components. X-ray analysis was carried out.

Zubkov, V. G.↗

NASA NTRS1986

Some design constraints required for the assembly of software components: The incorporation of atomic abstract types into generically structured abstract types

It is nearly axiomatic, that to take the greatest advantage of the useful features available in a development system, and to avoid the negative interactions of those features, requires the exercise of a design methodology which constrains their use. A major design support feature of the Ada language is abstraction: for data, functions processes, resources, and system elements in general. Atomic abstract types can be created in packages defining those private types and all of the overloaded operators, functions, and hidden data required for their use in an application. Generically structured abstract types can be created in generic packages defining those structured private types, as buildups from the user-defined data types which are input as parameters. A study is made of the design constraints required for software incorporating either atomic or generically structured abstract types, if the integration of software components based on them is to be subsequently performed. The impact of these techniques on the reusability of software and the creation of project-specific software support environments is also discussed.

Johnson, Charles S.↗

NASA NTRS1986

Theoretical studies of Resonance Enhance Stimulated Raman Scattering (RESRS) of frequency doubled Alexandrite laser wavelengths in cesium vapor

It is well known that the presence of a real atomic level which is nearly resonant with the pump field can greatly enhance the Raman emission cross section. In order to accurately calculate the Raman gain in systems where resonance enhancement plays a dominant role, expressions for the pump and signal susceptibilities must be derived. These expressions should be valid for arbitrary field strengths in order to allow for pump and signal saturation. In addition, the theory should allow for arbitrary longitudinal and transverse relaxation rates. This latter point is extremely vital for three level atomic systems such as the alkali earth metals since they do not have population reservoirs and can have widely varying spontaneous lifetimes on the three pertinent transitions. Moreover, the dephasing rates are strong functions of electron states and are therefore also different for the three coupled pairs of levels. These considerations are not as important when molecular systems are concerned since the large reservoir of rotational states serve to produce essentially equal longitudinal recovery rates for the population of the three levels. The three level system with three arbitrary longitudinal and transverse relaxation rates was solved. There is no need for setting either pair of rates equal and the expressions are valid for arbitrarily strong fields.

Lawandy, N. M.↗

DOE OSTI2020

Atomic Force Microscopy-Based Force Spectroscopy and Multiparametric Imaging of Biomolecular and Cellular Systems

During the last three decades, a series of key technological improvements turned atomic force microscopy (AFM) into a nanoscopic laboratory to directly observe and chemically characterize molecular and cell biological systems under physiological conditions. In this work, we review key technological improvements that have established AFM as an analytical tool to observe and quantify native biological systems from the micro- to the nanoscale. Native biological systems include living tissues, cells, and cellular components such as single or complexed proteins, nucleic acids, lipids, or sugars. We showcase the procedures to customize nanoscopic chemical laboratories by functionalizing AFM tips and outline the advantages and limitations in applying different AFM modes to chemically image, sense, and manipulate biosystems at (sub)nanometer spatial and millisecond temporal resolution. We further discuss theoretical approaches to extract the kinetic and thermodynamic parameters of specific biomolecular interactions detected by AFM for single bonds and extend the discussion to multiple bonds. Finally, we highlight the potential of combining AFM with optical microscopy and spectroscopy to address the full complexity of biological systems and to tackle fundamental challenges in life sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids

Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties. However, the relaxation processes on the atomic scale are not well-understood due to the experimental difficulties in directly characterizing the evolving correlations of atomic-scale order in disordered systems. Here, in this study, we harness the coherence and ultrashort pulse characteristics of an x-ray free electron laser to directly probe atomic-scale ultrafast relaxation dynamics in the model system Ge 15 Te 85 . We demonstrate an analysis strategy for determining the intermediate scattering function by extracting the contrast decay of summed scattering patterns from two rapidly successive, nearly identical femtosecond x-ray pulses generated by a split-delay system. The result indicates a full decorrelation of atomic-scale order on the sub-picosecond timescale, supporting the argument for a high-fluidity fragile state of liquid Ge 15 Te 85 above its dynamic crossover temperature. The demonstrated strategy opens an avenue for experimental studies of relaxation dynamics in liquids, glasses, and other highly disordered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Accurate determination of uranium isotope abundances by wavelength modulation spectroscopy in atomic beams

The design and demonstration of an optical analysis system based on wavelength modulation spectroscopy in an atomic beam for uranium isotope abundance determinations is presented. This system probes the uranium 5f 3 6d7s 2 ( 5 L 6 ) → 5f 2 6d 2 7s 2 ( 5 K 5 ) transition at 861.031 nm, which is considered to be the most suitable transition for uranium isotopic analysis. A new laser characterization strategy was developed for the conditions where optimum laser wavelength modulation depth was small compared to the free spectral range (FSR) of etalons. Two capabilities enabled the higher-precision determination of isotope abundances of atomic beams: (1) reduction of low-frequency additive noise, especially the noise caused by black-body radiation and (2) suppression of non-absorption transmission losses. The performance of this system was validated with uranium samples of various isotopic compositions. Further, by comparing the measurements using natural uranium samples between the direct absorption and the wavelength modulation approaches, a 21-fold decrease in uncertainty of the integrated absorbance and a 6.8-fold improvement in the 1-σ precision of the number density were achieved. In addition, by comparing the results using uranium oxide samples, a 6.1-fold decrease in the uncertainty of inferred isotope abundance was obtained. These results demonstrate that the 1f-normalized 2f wavelength modulation spectroscopy (WMS-2f/1f) technique enables higher-precision analysis of atomic beams.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1990

A time-dependent wave packet approach to atom-diatom reactive collision probabilities - Theory and application to the H + H2(J = 0) system

This paper describes a new approach to the study of atom-diatom reactive collisions in three dimensions employing wave packets and the time-dependent Schroedinger equation. The method uses a projection operator approach to couple the inelastic and reactive portions of the total wave function and optical potentials to circumvent the necessity of using product arrangement coordinates. Reactive transition probabilities are calculated from the state resolved flux of the wave packet as it leaves the interaction region in the direction of the reactive arrangement channel. The present approach is used to obtain such vibrationally resolved probabilities for the three-dimensional H + H2 (J = 0) hydrogen exchange reaction, using a body-fixed system of coordinates.

Neuhauser, Daniel↗

DOE OSTI2023

Evaluation of Lattice Light Shift at Low 10 -19 Uncertainty for a Shallow Lattice Sr Optical Clock

A Wannier-Stark optical lattice clock has demonstrated unprecedented measurement precision for optical atomic clocks. Here, we present a systematic evaluation of the lattice light shift, a necessary next step for establishing this system as an accurate atomic clock. With precise control of the atomic motional states in the lattice, we report accurate measurements of the multipolar and the hyperpolar contributions and the operational lattice light shift with a fractional frequency uncertainty of 3.5×10 -19 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Preparation and characteristics of superconducting cuprate thin films: Nd(2-x)Ce(x)CuO4 and substituted Bi-system

Characteristics of the electron-doped-type Nd(2-x)Ce(x)CuO4 systems and substituted Bi2(Sr,Ln)3Cu2Oy system were systematically studied using the high quality thin-film samples. The Nd(2-x)Ce(x)CuO4 thin films with various Ce concentrations, x, were prepared by RF magnetron sputtering on SrTiO3 heated at around 500 C. After subsequent annealing at 1100 C in air, the films showed the c-axis orientation normal to the substrates. By means of the reducing treatment (annealing in a vacuum), superconductivity was induced for the films with 0.14 is less than or equal to x is less than or equal to 0.18. The superconductivity and transport properties of the films were strongly affected by the reducing treatment. The x = 0.15 film exhibited a sharp superconducting transition with zero resistivity at 22 K, in consistent with the diamagnetic properties. The resistivity of the films was fairly low with metallic characteristics, and the sight of the Hall coefficient was negative in the normal state. On the other hand, the normal-state optical measurements showed that the undoped Nd2CuO4 is a semiconductor with a charge transfer gap of 1.3 eV, and that, when Ce ions were doped, a plasma reflection due to the free-carriers came to be seen with the plasma frequency of 1.07 eV for 0.14 is less than or equal to x is less than or equal to 0.18. Moreover, x ray photoemission study revealed that the Cu valence of the film decreased for 2(+) for x = 0 to 1(+) for x = 0.15. These physical properties are in contrast with those of hole-doped-type cuprate superconductors. Bi2(Sr,Ln)3Cu2Oy thin films were also prepared on MgO substrates heated at 600 to 700 C by similar methods. It was found that the growth conditions for Bi-systems with two CuO2 planes were different for each composition and species of lanthanoid in the films. Moreover, preparation of Bi-system with three CuO2 planes was very difficult when lanthanoid atoms were doped in the system. Their electric transport properties and x ray photoemission spectroscopy were investigated. Carrier concentration and Cu valence were discussed with regard to the superconductivity.

Adachi, H.↗

NASA NTRS1991

Ignition and combustion characteristics of metallized propellants

Over the past six months, experimental investigations were continued and theoretical work on the secondary atomization process was begun. Final shakedown of the sizing/velocity measuring system was completed and the aluminum combustion detection system was modified and tested. Atomizer operation was improved to allow steady state operation over long periods of time for several slurries. To validate the theoretical modeling, work involving carbon slurry atomization and combustion was begun and qualitative observations were made. Simultaneous measurements of aluminum slurry droplet size distributions and detection of burning aluminum particles were performed at several axial locations above the burner. The principle theoretical effort was the application of a rigid shell formation model to aluminum slurries and an investigation of the effects of various parameters on the shell formation process. This shell formation model was extended to include the process leading up to droplet disruption, and previously developed analytical models were applied to yield theoretical aluminum agglomerate ignition and combustion times. The several theoretical times were compared with the experimental results.

Mueller, D. C.↗

NASA NTRS2003

Precision Clocks in Space and alpha-Variations

Important developments of both in theoretical and observational cosmology have fueled considerable interest in searches for variations of the fine structure constant. Experimentally, Webb et. al. have found evidence for a cosmological variation of the fine structure constant through an analysis of the absorption lines in galactic halos from quasar-emitted light. Recently developed small ion atomic clocks enable Solar System tests for equivalence principle (EP) violating (alpha)-variations by way of rate-comparisons of three ultra-stable atomic clocks near-to and far-from the sun where gravitational red-shift changes are more than 10(exp 4) larger than in low Earth orbit. No space tests of the EP have been made in nearly 30 years, since the GP-A hydrogen maser reached a 10,000 km apogee confirming EP red-shift predictions ~1 part in 10(exp 4). Today's small ion clocks, nearly 100x more stable and 100x smaller then the GP-A H-maser, could probe for EP violating scalar fields near the sun for mission costs comparable to low Earth orbiters and improve the GP-A sensitivity by 5 to 6 orders of magnitude.

(alpha)-variation↗

DOE OSTI2023

Evolution of Bose–Einstein condensate systems beyond the Gross–Pitaevskii equation

While many phenomena in cold atoms and other Bose–Einstein condensate (BEC) systems are often described using the mean-field approaches, understanding the kinetics of BECs requires the inclusion of particle scattering via the collision integral of the quantum Boltzmann equation. A rigorous approach for many problems in the dynamics of the BEC, such as the nucleation of the condensate or the decay of the persistent current, requires, in the presence of factors making a symmetry breaking possible, considering collisions with thermal atoms via the collision integral. These collisions permit the emergence of vorticity or other signatures of long-range order in the nucleation of the BEC or the transfer of angular momentum to thermal atoms in the decay of persistent current, due to corresponding terms in system Hamiltonians. Here, we also discuss the kinetics of spin–orbit-coupled BEC. The kinetic equation for the particle spin density matrix is derived. Numerical simulations demonstrate significant effects of the collision integral on the dynamics of the spin–orbit-coupled BEC upon quenching of the Raman coupling that generates synthetic electric and magnetic fields.

Bose–Einstein condensation↗

DOE OSTI2024

Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition

Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold systems, particularly trapping and controlling single atomic and molecular systems, one can ask: do finite systems exhibit quantum phase transition? To address this question, finite-size scaling for finite systems was developed to calculate the quantum critical parameters. The recent observation of a quantum phase transition in a single trapped 171 Yb + ion indicates the possibility of quantum phase transitions in finite systems. This perspective focuses on examining chemical processes at ultra-cold temperatures, as quantum phase transitions—particularly the formation and dissociation of chemical bonds—are the basic processes for understanding the whole of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Accelerating Multiscale Materials Modeling with Machine Learning

The focus of this project is to accelerate and transform the workflow of multiscale materials modeling by developing an integrated toolchain seamlessly combining DFT, SNAP, LAMMPS, (shown in Figure 1-1) and a machine-learning (ML) model that will more efficiently extract information from a smaller set of first-principles calculations. Our ML model enables us to accelerate first-principles data generation by interpolating existing high fidelity data, and extend the simulation scale by extrapolating high fidelity data (10 2 atoms) to the mesoscale (10 4 atoms). It encodes the underlying physics of atomic interactions on the microscopic scale by adapting a variety of ML techniques such as deep neural networks (DNNs), and graph neural networks (GNNs). We developed a new surrogate model for density functional theory using deep neural networks. The developed ML surrogate is demonstrated in a workflow to generate accurate band energies, total energies, and density of the 298K and 933K Aluminum systems. Furthermore, the models can be used to predict the quantities of interest for systems with more number of atoms than the training data set. We have demonstrated that the ML model can be used to compute the quantities of interest for systems with 100,000 Al atoms. When compared with 2000 Al system the new surrogate model is as accurate as DFT, but three orders of magnitude faster. We also explored optimal experimental design techniques to choose the training data and novel Graph Neural Networks to train on smaller data sets. These are promising methods that need to be explored in the future.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dynamics of nonequilibrium magnons in gapped Heisenberg antiferromagnets

Nonequilibrium dynamics in spin systems is a topic currently under intense investigation as it provides fundamental insights into thermalization, universality, and exotic transport phenomena. While most of the studies have been focused on ideal closed quantum many-body systems such as ultracold atomic quantum gases and one-dimensional spin chains, driven-dissipative Bose gases in steady states away from equilibrium in classical systems also lead to intriguing nonequilibrium physics. Here, in this work, we theoretically investigate out-of-equilibrium dynamics of magnons in a gapped Heisenberg quantum antiferromagnet based on Boltzmann transport theory. We show that, by treating scattering terms beyond the relaxation-time approximation in the Boltzmann transport equation, energy and particle number conservation mandate that nonequilibrium magnons cannot relax to equilibrium, but decay to other nonequilibrium stationary states. The only decay channel for these stationary states back to equilibrium is through the nonconserving interactions (i.e., changing particle number and/or energy within the magnon system) such as boundary or magnon-phonon scattering. At low temperatures, these nonconserving interactions are much slower processes than intrinsic magnon-magnon interaction in a gapped spin system. Using magnon-phonon interaction as a quintessential type of nonconserving interaction, we then propose that nonequilibrium steady states of magnons can be maintained and tailored using periodic driving at frequencies faster than relaxation due to phonon interactions. These findings reveal a class of classical material systems that are suitable platforms to study nonequilibrium statistical physics and macroscopic phenomena such as classical Bose-Einstein condensation of quasiparticles and magnon supercurrents that are relevant for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1973

Atomic oxygen transport in the thermosphere.

The photodissociation of oxygen in the lower thermosphere is evaluated to obtain its global average value and the hemispheric imbalance. The observed concentrations of atomic oxygen do not reflect this imbalance in production due to the effect of seasonal wind patterns redistributing the atomic oxygen. The wind system necessary to compensate for the imbalance in solar thermal input into the lower thermosphere is found to transport an amount of atomic oxygen sufficient to compensate for the hemispheric imbalance in production. Ionospheric data indicate a winter enhancement in atomic oxygen concentration; to produce this, a higher degree of oxygen dissociation than that normally accepted (i.e., higher than an atomic to molecular oxygen ratio of unity at 120 km) is needed. The concept that the concentrations of atomic oxygen observed over the winter polar region are maintained by transport from lower latitudes requires that eddy diffusion coefficients derived from vertical transport at low latitudes (ignoring horizontal transport) be reduced by about 25%.

Johnson, F. S.↗

NASA NTRS1984

Formation of chondrules by drag heating in dust-enriched environments

The solar system which had a beginning, 4.6 billion years ago is discussed. The atoms that make up the solar system are much older than that, however: they were also part of the universe that existed before the solar system formed. The presence and location of the atoms of silicon, iron, calcium, that make up the Earth and other planets before there was a solar system is questioned. Astronomical it is shown that they existed in tiny dust grains which, along with molecules of gas, wandered about in the vast reaches of space between the stars of our galaxy. The solar system was formed when one particular cloud of interstellar dust and gas became dense enough to be gravitationally unstable: the gravitational pull that dust grains and gas molecules exerted on one another caused the cloud to collapse.

Wood, J. A.↗