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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

The Materials Chemistry of Atomic Oxygen with Applications to Anisotropic Etching of Submicron Structures in Microelectronics and the Surface Chemistry Engineering of Porous Solids

Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen 'spin-off' or 'dual use' technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.

Koontz, Steve L.↗
DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Fault-tolerant operation and materials science with neutral atom logical qubits

We report on the fault-tolerant operation of logical qubits on a neutral atom quantum computer, with logical performance surpassing physical performance for multiple circuits including Bell state preparation (12x error reduction), random circuits (15x), and a prototype Anderson Impurity Model ground state solver for materials science applications (up to 6x, non-fault-tolerantly). The logical qubits are implemented via the [[4, 2, 2]] code (C 4 ). Our work constitutes the first complete realization of the benchmarking protocol proposed by Gottesman 2016 demonstrating results consistent with fault tolerance. In light of recent advances on applying concatenated C 4 /C 6 detection codes to achieve error correction with high code rates and thresholds, our work can be regarded as a building block towards a practical scheme for fault tolerant quantum computation. Our demonstration of a materials science application with logical qubits particularly demonstrates the immediate value of these techniques on current experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Spectral deconvolution without the deconvolution: Extracting temperature from x-ray Thomson scattering spectra without the source-and-instrument function

X-ray Thomson scattering (XRTS) probes the dynamic structure factor of the system, but the measured spectrum is broadened by the combined source-and-instrument function (SIF) of the setup. In order to extract properties such as temperature from an XRTS spectrum, the broadening by the SIF needs to be removed. Recent work [Dornheim et al. Nat. Commun. 13 , 7911 (2022)] has suggested that the SIF may be deconvolved using the two-sided Laplace transform. However, the extracted information can depend strongly on the shape of the input SIF, and the SIF is in practice challenging to measure accurately. Here, we propose an alternative approach: we demonstrate that considering ratios of Laplace-transformed XRTS spectra collected at different scattering angles is equivalent to performing the deconvolution, but without the need for explicit knowledge of the SIF. From these ratios, it is possible to directly extract the temperature from the scattering spectra, when the system is in thermal equilibrium. We find the method to be generally robust to spectral noise and physical differences between the spectrometers, and we explore situations in which the method breaks down. Furthermore, the fact that consistent temperatures can be extracted for systems in thermal equilibrium indicates that non-equilibrium effects could be identified by inconsistent temperatures of a few eV between the ratios of three or more scattering angles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2000

Microgravity Platforms

The world's space agencies have been conducting microgravity research since the beginning of space flight. Initially driven by the need to understand the impact of less than- earth gravity physics on manned space flight, microgravity research has evolved into a broad class of scientific experimentation that utilizes extreme low acceleration environments. The U.S. NASA microgravity research program supports both basic and applied research in five key areas: biotechnology - focusing on macro-molecular crystal growth as well as the use of the unique space environment to assemble and grow mammalian tissue; combustion science - focusing on the process of ignition, flame propagation, and extinction of gaseous, liquid, and solid fuels; fluid physics - including aspects of fluid dynamics and transport phenomena; fundamental physics - including the study of critical phenomena, low-temperature, atomic, and gravitational physics; and materials science - including electronic and photonic materials, glasses and ceramics, polymers, and metals and alloys. Similar activities prevail within the Chinese, European, Japanese, and Russian agencies with participation from additional international organizations as well. While scientific research remains the principal objective behind these program, all hope to drive toward commercialization to sustain a long range infrastructure which .benefits the national technology and economy. In the 1997 International Space Station Commercialization Study, conducted by the Potomac Institute for Policy Studies, some viable microgravity commercial ventures were identified, however, none appeared sufficiently robust to privately fund space access at that time. Thus, government funded micro gravity research continues on an evolutionary path with revolutionary potential.

Del Basso, Steve↗
DOE OSTI2026

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗
DOE OSTI2025

Geometric Phase in Anisotropic Kepler Problem: Perspective for Realization in Rydberg Atoms

We predict a gyroscopic effect that can be demonstrated with Rydberg atoms following the dynamics of a Kepler Hamiltonian with an additional uniaxial anisotropy induced by optical ponderomotive force. This effect is analogous to the rotation of the Foucault pendulum in response to the Earth’s rotation. Furthermore, we argue that in Rydberg states with a large principal quantum number a similar geometric angle can be generated by mechanical rotations of an atomic-optical setup on timescales between 1 μ⁢s and 1 ms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Kolmogorov-Arnold wavefunctions

Here, this work investigates Kolmogorov-Arnold network-based (KAN) wave-function Ansätz as viable representations for quantum Monte Carlo simulations. Through systematic analysis of one-dimensional model systems, we evaluate their computational efficiency and representational power against established methods. Our numerical experiments suggest some efficient training methods and we explore how the computational cost scales with desired precision, particle number, and system parameters. Roughly speaking, KANs seem to be 10 times cheaper computationally than other neural-network-based Ansätz . We also introduce a novel approach for handling strong short-range potentials—a persistent challenge for many numerical techniques—which generalizes efficiently to higher-dimensional, physically relevant systems with short-ranged strong potentials common in atomic and nuclear physics.

1-dimensional systems↗
DOE OSTI2024

Precision three-dimensional imaging of nuclei using recoil-free jets

In this study, we explore the azimuthal angle decorrelation of lepton-jet pairs in e-p and e-A collisions as a means for precision measurements of the three-dimensional structure of bound and free nucleons. Utilizing soft-collinear effective theory, we perform the first-ever resummation of this process in e-p collisions at NNLL accuracy using a recoil-free jet axis. Our results are validated against Pythia simulations. In e-A collisions, we address the complex interplay between three characteristic length scales: the medium length L, the mean free path of the energetic parton in the medium λ, and the hadronization length L h . We demonstrate that in the thin-dilute limit, where L $\ll$ L h and L ~ λ, this process can serve as a robust probe of the three-dimensional structure for bound nucleons. We conclude by offering predictions for future experiments at the Electron-Ion Collider within this limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Coherence in Chemistry: Foundations and Frontiers

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spectroscopy, molecular qubits and more). But what does the word "coherence" really mean in the context of molecules and other quantum systems? We provide a review of key concepts, definitions, and methodologies, surrounding coherence phenomena in chemistry, and we describe how the terms "coherence" and "quantum coherence" refer to many different phenomena in chemistry. Moreover, we show how these notions are related to the concept of an interference pattern. Coherence phenomena are indeed complex, and ambiguous definitions may spawn confusion. By describing the many definitions and contexts for coherence in the molecular sciences, we aim to enhance understanding and communication in this broad and active area of chemistry.

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

Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis

Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we provide a general analysis of the Fermi’s golden rule (FGR) rate expression for nonadiabatic transitions between adiabatic states. We then consider a quasi-adiabatic approximation that uses crude adiabatic states and NDC couplings, both evaluated at the minimum potential energy configuration of the initial adiabatic state, for the definition of the zeroth and first-order terms of the Hamiltonian. Although the application of this approximation is rather limited, it allows deriving a general FGR rate expression without further approximation while accounting for non-Condon contribution to the FGR rate arising from momentum operators of NDC terms and its coupling with vibronic displacements. For a generic and widely used model where all nuclear degrees of freedom and environmental effects are represented as linearly coupled harmonic oscillators, we derive a closed-form FGR rate expression that requires only Fourier transform. The resulting rate expression includes quadratic contributions of NDC terms and their couplings to Franck–Condon modes, which require evaluation of two additional bath spectral densities in addition to the conventional one that appears in a typical FGR rate theory based on the Condon approximation. Model calculations for the case where nuclear vibrations consist of both a sharp high-frequency mode and an Ohmic bath spectral density illustrate new features and implications of the rate expression. We then apply our theoretical expression to the nonradiative decay from the first excited singlet state of azulene, which illustrates the utility and implications of our theoretical results.

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

Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion

Magnus expansion (ME) provides a general way to expand the real-time propagator of a time-dependent Hamiltonian within the exponential such that the unitarity is satisfied at any order. Here, we use this property and explicit integration of Lagrange interpolation formulas for the time-dependent Hamiltonian within each time interval and derive approximations that preserve unitarity for the differential time evolution operators of general time-dependent Hamiltonians. The resulting second-order approximation is the same as using the average of Hamiltonians for two end points of time. We identify three fourth-order approximations involving commutators of Hamiltonians at different times and also derive a sixth-order expression. A test of these approximations along with other available expressions for a two-state time-dependent Hamiltonian with sinusoidal time dependences provides information on the relative performance of these approximations and suggests that the derived expressions can serve as useful numerical tools for time evolution in time-resolved spectroscopy, quantum control, quantum sensing, real-time ab initio quantum dynamics, and open system quantum dynamics.

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

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Thorium Monosilicide, ThSi: An Experimental and Theoretical Study

The present theoretical and experimental combination study investigates the ThSi molecule in detail. Computationally, we utilized high-level multireference and coupled-cluster levels of theory conjoined with large correlation consistent basis sets to study a series of electronic and spin–orbit states of ThSi. Here, we report potential energy curves (PECs), electron configurations at equilibrium distances, spectroscopic constants, energetics, and spin–orbit coupling effects for 16 electronic states of ThSi. The studied 16 electronic states are arranged tightly within 0.9 eV, highlighting the complexity of the electronic spectrum of ThSi. The ground electronic state of ThSi is a single-reference 1 1 Σ + state that derives from the 1σ 2 2σ 2 1π 4 electronic configuration. The Ω = 0 + spin–orbit ground state of ThSi is composed of 1 1 Σ + (47%) and 13Π (44%) electronic states. Our measured bond energy (D0) of ThSi, obtained using resonant two-photon ionization (R2PI) spectroscopy is 3.146(4) eV, where the assigned error limit is given in parentheses in units of the last quoted digits. The computed D0 of ThSi (Ω = 0 + ) at the CBS-C-CCSD(T)-δT(Q)-δDK-δSO level (3.181 eV) is in good agreement with the experimental value. Our derived enthalpy of formation for ThSi, Δ f H 0K o (ThSi(g)), is 971.8(6.0) kJ/mol. Finally, we have performed density functional theory (DFT) calculations for ThSi(1 1 Σ + ) using 16 exchange correlation functionals that span multiple rungs of “Jacob’s ladder” of density functional approximation (DFA) to assess the DFT errors on D 0 , r e , and ω e of ThSi with respect to experimental and ab initio coupled-cluster values.

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

Effect of K + Force Fields on Ionic Conductivity and Charge Dynamics of KOH in Ethylene Glycol

Predicting ionic conductivity is crucial for developing efficient electrolytes for energy storage and conversion and other electrochemical applications. An accurate estimate of ionic conductivity requires understanding complex ion–ion and ion–solvent interactions governing the charge transport at the molecular level. Molecular simulations can provide key insights into the spatial and temporal behavior of electrolyte constituents. However, such insights depend on the ability of force fields to describe the underlying phenomena. In this work, molecular dynamics simulations were leveraged to delineate the impact of force field parameters on ionic conductivity predictions of potassium hydroxide (KOH) in ethylene glycol (EG). Four different force fields were used to represent the K + ion. Diffusion-based Nernst–Einstein and correlation-based Einstein approaches were implemented to estimate the ionic conductivity, and the predicted values were compared with experimental measurements. The physical aspects, including ion-aggregation, charge distribution, cluster correlation, and cluster dynamics, were also examined. A force field was identified that provides reasonably accurate Einstein conductivity values and a physically coherent representation of the electrolyte at the molecular level.

25 ENERGY STORAGE↗