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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 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Exploring the feasibility of crack detection in plate weldments through an interposed layer of viscoelastic material.

Development of new approaches in the nondestructive evaluation of welded steel plates for large naval structures continues to be an area of interest for the DoD and the military complex. In this report we will evaluate an elastic-microwave based detection and imaging method using both numerical finite element (3D FEM) and experimental methods. The evaluation was performed on two test articles that were designed to represent critical structural components with flaws of interest. Details of the materials and the mechanical drawings were provided with the test articles. Flaws, cracks and weld defects have been included in the test articles to determine detection sensitivity and accuracy of the proposed method. Our approach uses a microwave interferometer (MI) to record the scattered response of flaws in the steel plated as it is driven by an incident elastic field. The MI can “see” (penetrate) through the viscoelastic coating to the upper surface of the plate. Out-of-plane displacement amplitudes of 10nm in the frequency range (1kHz to 25kHz) are readily observable, with the key feature being, that the surface bond between the coating and the steel plate are undisturbed. The non-contact aspect of the interferometer allows for large surface regions to be accurately and efficiently scanned in space and time. Spatiotemporal data sets of this kind and specialized wavefield processing provide powerful detection and imaging modalities. From these wavefield data sets, a plate thickness mapping capability has been demonstrated that can detect thickness changes on the order of 0.79 mm (1/32”) with spatial resolution on the order of the spatial sampling rate, 15mm (~5/8”). We have also shown that a topological energy analysis of the wavefield data can detect and locate small flaws, on the order of 5-10 mm (0.025-0.40”) in the welded joint of a 1.5” thick T-plate. As before, these results are obtained through a 2” thick viscoelastic coating without altering the integrity of coating or the coating bond. These results show that we are detecting and locating damage (flaws) in the plate that are much smaller than the wavelength of the propagating guided modes. Classical scattering theory places a (λ/2) resolution limit on the detectability of flaws in terms of the incident field [22], however, since the spatial resolution of the scanned region is much smaller, (Δx=Δy=15mm) and the inherent natural focusing of the time reversal operation, we are able to detect smaller flaws on the order of (λ/10). It is important to realize that we are not imaging the flaw but detecting and localizing a difference between a reference (pristine) sample and the measured (damaged) sample, relative to a spatial grid on the surface. The current scan resolution is 15mm x 15mm. At present we cannot expect to resolve individual flaws within a grid space only their cumulative effect. Even with the current limitations, this imaging approach appears to be a promising alternative to current methods where the coating layer is removed.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Assessing Energetic Contributions to Binding from a Disordered Region in a Protein-Protein Interaction

Many functional proteins are at least partially disordered prior to binding. Although the structural transitions upon binding of disordered protein regions can influence the affinity and specificity of protein complexes, their precise energetic contributions to binding are unknown. Here, we use a model protein-protein interaction system in which a locally disordered region has been modified by directed evolution to quantitatively assess the thermodynamic and structural contributions to binding of disorder-to-order transitions. Through X-ray structure determination of the protein binding partners before and after complex formation and isothermal titration calorimetry of the interactions, we observe a correlation between protein ordering and binding affinity for complexes along this affinity maturation pathway. Additionally, we show that discrepancies between observed and calculated heat capacities based on buried surface area changes in the protein complexes can be explained largely by heat capacity changes that would result solely from folding the locally disordered region. Previously developed algorithms for predicting binding energies of protein-protein interactions, however, are unable to correctly model the energetic contributions of the structural transitions in our model system. While this highlights the shortcomings of current computational methods in modeling conformational flexibility, it suggests that the experimental methods used here could provide training sets of molecular interactions for improving these algorithms and further rationalizing molecular recognition in protein-protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

Methods to Collect, Compile, and Analyze Observed Short-lived Fission Product Gamma Data

A unique set of fission product gamma spectra was collected at short times (4 minutes to 1 week) on various fissionable materials. Gamma spectra were collected from the neutron-induced fission of uranium, neptunium, and plutonium isotopes at thermal, epithermal, fission spectrum, and 14-MeV neutron energies. This report describes the experimental methods used to produce and collect the gamma data, defines the experimental parameters for each method, and demonstrates the consistency of the measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Strain Field Analysis in Electronic Components by ESPI: Bad Thermal Contact and Damage Evaluation

Designing electronic components and devices is a complex task that must include also considerations about thermo-mechanical behavior of the component itself. This aspect, in fact, can affect the reliability of the device as a consequence of the thermal stresses that are introduced in the component while it is working. Stress concentration can arise, in fact, due to different thermal expansion coefficients of the materials involved. Determining the thermo-mechanical response by numerically methods is not simple and not always possible so that experimental methods are preferable. In this paper, specifically, the electronic speckle pattern interferometry technique was adopted to measure full-field strain of the component during exercise. By using an optical technique it is possible to get information about the behavior of the component without being in contact with the component itself so that the dissipation coefficient is not altered. The system was able to detect gradients of deformation in the component itself connected to the different distribution of internal current in the component. Moreover, it was observed, that the presence of bad thermal contact between the package and the heat sink can be revealed because it results in a different thermos-mechanical behavior of the component. Finally, a critical defect was introduced in the component and it was observed the way the presence of damage affects the in-plane displacement of the component. Very huge differences were observed leading to the consideration that this kind of approach could be conveniently adopted also as a damage detection tool.

42 ENGINEERING↗

DOE OSTI2015

The Effect of Quantum-Mechanical Interference on Precise Measurements of the n = 2 Triplet P Fine Structure of Helium

For many decades, improvements in both theory and experiment of the fine structure of the n = 2 triplet P levels of helium have allowed for an increasingly precise determination of the fine-structure constant. Recently, it has been observed that quantum-mechanical interference between neighboring resonances can cause significant shifts, even if such neighboring resonances are separated by thousands of natural widths. The shifts depend in detail on the experimental method used for the measurement, as well as the specific experimental parameters employed. Here, we review how these shifts apply for the most precise measurements of the helium 2{sup 3}P fine-structure intervals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Pump–probe experimental methodology at the Linac Coherent Light Source

Experimental methods that use free-electron laser (FEL) sources that can deliver short X-ray pulses below a 10 fs pulse duration and traditional optical lasers are ideal tools for pump–probe experiments. However, these new methods also come with a unique set of challenges, such as how to accurately determine temporal overlap between two sources at the femtosecond scale and how to correct for the pulse-to-pulse beam property fluctuations of the FEL light derived from the self-amplified spontaneous emission process. Over the past several years of performing pump–probe experiments at the Linac Coherent Light Source (LCLS), new methods and tools have been developed to improve the ways experimental timing is measured, monitored and scanned. The aim of this article is to present an overview of the most commonly used techniques at LCLS to perform pump–probe-type experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO 2

Single atom catalysts (SACs) have shown high activity and selectivity in a growing number of chemical reactions. Many efforts aimed at unveiling the structure–property relationships underpinning these activities and developing synthesis methods for obtaining SACs with the desired structures are hindered by the paucity of experimental methods capable of probing the attributes of local structure, electronic properties, and interaction with support—features that comprise key descriptors of their activity. Here in this work, we describe a combination of experimental and theoretical approaches that include photon and electron spectroscopy, scattering, and imaging methods, linked by density functional theory calculations, for providing detailed and comprehensive information on the atomic structure and electronic properties of SACs. This characterization toolbox is demonstrated here using a model single atom Pt/CeO 2 catalyst prepared via a sol–gel-based synthesis method. Isolated Pt atoms together with extra oxygen atoms passivate the (100) surface of nanosized ceria. A detailed picture of the local structure of Pt nearest environment emerges from this work involving the bonding of isolated Pt 2+ ions at the hollow sites of perturbed (100) surface planes of the CeO 2 support, as well as a substantial (and heretofore unrecognized) strain within the CeO 2 lattice in the immediate vicinity of the Pt centers. The detailed information on structural attributes provided by our approach is the key for understanding and improving the properties of SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Non-destructive identification of unknown minor phases in polycrystalline bulk alloys using three-dimensional X-ray diffraction

Minor phases make considerable contributions to the mechanical and physical properties of metals and alloys. Unfortunately, it is difficult to identify unknown minor phases in a bulk polycrystalline material using conventional metallographic methods. Here, a non-destructive method based on three-dimensional X-ray diffraction (3DXRD) is developed to solve this problem. Simulation results demonstrate that this method is simultaneously able to identify minor phase grains and reveal their positions, orientations and sizes within bulk alloys. According to systematic simulations, the 3DXRD method is practicable for an extensive sample set, including polycrystalline alloys with hexagonal, orthorhombic and cubic minor phases. Experiments were also conducted to confirm the simulation results. The results for a bulk sample of aluminum alloy AA6061 show that the crystal grains of an unexpected γ-Fe (austenite) phase can be identified, three-dimensionally and nondestructively. Therefore, we conclude that the 3DXRD method is a powerful tool for the identification of unknown minor phases in bulk alloys belonging to a variety of crystal systems. This method also has the potential to be used for in situ observations of the effects of minor phases on the crystallographic behaviors of alloys. - Highlights: •A method based on 3DXRD is developed for identification of unknown minor phase. •Grain position, orientation and size, is simultaneously acquired. •A systematic simulation demonstrated the applicability of the proposed method. •Experimental results on a AA6061 sample confirmed the practicability of the method.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗

DOE OSTI2025

Symmetrization of Strong Hydrogen Bond under High Pressure in Bihydroxide-Ion-Containing NaCu 2 (SO 4 ) 2 ·H 3 O 2 Revealed by Experimental Charge Density, Single-Crystal Electron Diffraction, and Neutron Diffraction Studies

In minerals and inorganic compounds, strong hydrogen bonding can lead to the formation of complex ionic species such as the H 3 O 2 – bihydroxide anion and Zundel cation H 5 O 2 + . We studied [NaCu 2 (SO 4 ) 2 ·H 3 O 2 ] natrochalcite, which contains bihydroxide anions and undergoes hydrogen bond symmetrization at the lowest pressure reported so far among inorganic compounds. Hydrogen bond symmetrization leads to changes in the bulk modulus, seismic wave velocities, and proton mobility and plays a primary role in high-temperature superconductivity, but its characteristics are not well understood due to a lack of systematic studies and limitations of experimental methods sensitive to this subtle change. In this work, we applied experimental charge density analysis based on in situ single-crystal X-ray diffraction data, along with the single-crystal neutron and electron diffraction experiments, to probe the behavior of hydrogen atoms during the hydrogen bond symmetrization process under high-pressure conditions. On the way to the symmetrical H-bonding, natrochalcite undergoes a series of complex redistributions of electron density, which we trace with multipole refinement and detailed analysis of changes in the Laplacian of electron density values. Additionally, we deconvoluted the equation of state (volume of the unit cell vs pressure relation) into the atomic equation of states describing dependencies of atomic charges or volumes vs pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

TRUST Contact Thermal Conductance (TRUST-CTC) Report: FY25

The objective of the Delivery Environments (DE) Testbeds to Reduce Uncertainties in Simulations and Tests (TRUST) project is to quantify and help increase confidence in specific areas of computational and experimental capabilities that are applicable to current and future delivery environments [1]. More complete quantification of confidence in experimental and computational capabilities and the sufficient increase of confidence in those capabilities is critical to improving weapons engineering design, qualification, and assessment efforts that are critical to the current and future stockpile. Staff development will include cross-discipline collaboration to provide engineers with experience in both numerical simulations and experimental methods. This work uses and provides feedback on analysis tools and experimental results databases for efficient and responsive engineering which are currently under development.

42 ENGINEERING↗

DOE OSTI2023

Using mechanistic models and machine learning to design single-color multiplexed nascent chain tracking experiments

mRNA translation is the ubiquitous cellular process of reading messenger-RNA strands into functional proteins. Over the past decade, large strides in microscopy techniques have allowed observation of mRNA translation at a single-molecule resolution for self-consistent time-series measurements in live cells. Dubbed Nascent chain tracking (NCT), these methods have explored many temporal dynamics in mRNA translation uncaptured by other experimental methods such as ribosomal profiling, smFISH, pSILAC, BONCAT, or FUNCAT-PLA. However, NCT is currently restricted to the observation of one or two mRNA species at a time due to limits in the number of resolvable fluorescent tags. In this work, we propose a hybrid computational pipeline, where detailed mechanistic simulations produce realistic NCT videos, and machine learning is used to assess potential experimental designs for their ability to resolve multiple mRNA species using a single fluorescent color for all species. Our simulation results show that with careful application this hybrid design strategy could in principle be used to extend the number of mRNA species that could be watched simultaneously within the same cell. We present a simulated example NCT experiment with seven different mRNA species within the same simulated cell and use our ML labeling to identify these spots with 90% accuracy using only two distinct fluorescent tags. We conclude that the proposed extension to the NCT color palette should allow experimentalists to access a plethora of new experimental design possibilities, especially for cell Signaling applications requiring simultaneous study of multiple mRNAs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Next-generation wargames

Over the past century, and particularly since the outset of the Cold War, wargames (interactive simulations used to evaluate aspects of tactics, operations, and strategy) have become an integral means for militaries and policy-makers to evaluate how strategic decisions are made related to nuclear weapons strategy and international security. Furthermore, these methods have also been applied beyond the military realm, to examine phenomena as varied as elections, government policy, international trade, and supply-chain mechanics. Today, a renewed focus on wargaming combined with access to sophisticated and inexpensive drag-and-drop digital game development frameworks and new cloud computing architectures have democratized the ability to enable massive multiplayer gaming experiences. With the integration of simulation tools and experimental methods from a variety of social science disciplines, a science-based experimental gaming approach has the potential to transform the insights generated from gaming by creating human-derived, large-n datasets for replicable, quantitative analysis. In the following, we outline challenges associated with contemporary simulation and wargaming tools, investigate where scholars have searched for game data, and explore the utility of new experimental gaming and data analysis methods in both policy-making and academic settings.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2020

Chapter 12: Photoelectron Spectroscopy Methods in Solar Cell Research

Photoelectron spectroscopy (PES), also referred to as photoemission spectroscopy, is a direct experimental method for assessing the chemical and electronic properties of materials. The technique is becoming increasingly important in the research of photovoltaic (PV) devices--where, more specifically, X-ray photoelectron spectroscopy (XPS) is used primarily to measure the chemical properties such as composition and contamination of solar cell materials, whereas ultraviolet photoelectron spectroscopy (UPS) reveals key electronic properties such as work function and electronic energy-level positions. PES is a surface-sensitive technique ideally suited for the analysis of thin films and interfaces, either completed ones or during their formation process. Because the new generation of PV devices comprise a multitude of complex interfaces--each of which plays a critical role for performance and functionality--PES analysis of functional cell components has gained even more relevance.

photoelectron spectroscopy↗

DOE OSTI2026

Vanishing dynamic strength measured in a transient high-pressure phase of tin

This work reports two independent experimental estimations of the dynamic strength of the body-centered tetragonal (bct) 𝛾 phase of tin, which occurs at pressures above about 9 GPa and transforms promptly back to the ambient 𝛽 phase upon pressure release. Measuring strength in such a transient high-pressure phase is challenging. One measurement used free-surface Richtmyer-Meshkov instabilities generated with gas gun impact. Another set of measurements used ramp-release loading in a pulsed-power facility. Strength estimations came from comparison to simulations using a comprehensive multiphase modeling framework that includes equation of state, shear moduli, and strength separately for each phase, and treats mixed-phase regions. Both experimental methods found the 𝛾-phase strength to be very low, within experimental uncertainty of zero. The existing literature on other materials, by contrast, almost universally reports higher strength in transient high-pressure phases compared with ambient phases. Recent Molecular-Dynamics simulations on tin in the literature showed almost zero deviatoric strength during a deformation-induced bct → bct transformation in which one of the 𝛾-phase 𝑎 axes “flips” to the 𝑐 axis. This reorientation currently provides the most plausible explanation for the low observed strength in 𝛾-phase tin.

36 MATERIALS SCIENCE↗

DOE OSTI2021

TRUST Contact Thermal Conductance (CTC) Report

The objective of the Delivery Environments (DE) Testbeds to Reduce Uncertainties in Simulations and Tests (TRUST) work package is to quantify and help increase confidence in specific areas of computational and experimental capabilities that are applicable to current and future delivery environments. More complete quantification of confidence in experimental and computational capabilities and the sufficient increase of confidence in those capabilities is critical to improving weapons engineering design, qualification, and assessment efforts that are critical to the current and future stockpile. Staff development will include cross-discipline training to provide engineers with experience in both numerical simulations and experimental methods. This work will use and provide feedback on analysis tools and experimental results databases for efficient and responsive engineering which are currently under development: engineering common model framework (ECMF), engineering quantification of margins and uncertainties (EQMU), and the test information management system (TIMS).

42 ENGINEERING↗

DOE OSTI2021

TRUST End-of-Year Report

42 ENGINEERING↗

DOE OSTI2021

TRUST Nonlinear Dynamics (ND) Report

42 ENGINEERING↗