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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

The aerospace, construction/architecture, and transportation manufacturing industries rely heavily on the mass production of near-net shape metallic and composite extrusions. While the production of raw extrusions is a relatively fast process, adding functional features such as holes and slots require additional time, cost, and energy to produce. To compensate for the inherent flexibility of extrusions, conventional machining requires rigid purpose-built fixtures for operations such as trimming, drilling and thinning. This approach requires that the machine tools be as large or larger than the parts themselves. This results in the need for excess shop floor space, energy for auxiliary equipment and motion systems, and significant capital expenditure. Considerable engineering expense and time involved in the designing, building, and proving out of part-specific fixtures for holding the components in specific configurations while machining add to the overall manufacturing cost. The primary objective of the technical collaboration between Oak Ridge National Laboratory and Fairmount Technologies (FT) is to improve the XM-3, a fixtureless CNC milling machine designed by FT. The machine was developed to trim, drill, and thin extrusions without part specific fixturing to make the manufacturing process more efficient and flexible. Dynamic measurements of the existing structure were collected, and modeling efforts were made to evaluate optimal machining parameters for the current system. Areas of improvement to increase the system stiffness, manufacturability, and machining efficiency were evaluated and highlighted for the next generation design. The impact of this effort may enable agile manufacturing across the commercial and defense aerospace industries, and other industries where extrusions are utilized like in the construction, architecture, and transportation industries.

42 ENGINEERING↗

DOE OSTI2025

Design and Development of a Fixtureless, Pass-through Machine Tool for Extrusion Machining

42 ENGINEERING↗

DOE OSTI2022

CodEx: A Modular Framework for Joint Temporal De-Blurring and Tomographic Reconstruction

In many computed tomography (CT) imaging applications, it is important to rapidly collect data from an object that is moving or changing with time. Tomographic acquisition is generally assumed to be step-and-shoot, where the object is rotated to each desired angle, and a view is taken. However, step-and-shoot acquisition is slow and can waste photons, so in practice fly-scanning is done where the object is continuously rotated while collecting data. However, this can result in motion-blurred views and consequently reconstructions with severe motion artifacts. In this paper, we introduce CodEx, a modular framework for joint de-blurring and tomographic reconstruction that can effectively invert the motion blur introduced in sparse view fly-scanning. The method is a synergistic combination of a novel acquisition method with a novel non-convex Bayesian reconstruction algorithm. CodEx works by encoding the acquisition with a known binary code that the reconstruction algorithm then inverts. Using a well chosen binary code to encode the measurements can improve the accuracy of the inversion process. The CodEx reconstruction method uses the alternating direction method of multipliers (ADMM) to split the inverse problem into iterative deblurring and reconstruction sub-problems, making reconstruction practical to implement. Here we present reconstruction results on both simulated and binned experimental data to demonstrate the effectiveness of our method.

42 ENGINEERING↗

DOE OSTI2021

Precipitation Hardening in Ferroelectric Ceramics

Domain wall motion in ferroics, similar to dislocation motion in metals, can be tuned by well-concepted microstructural elements. In demanding high-power applications of piezoelectric materials, the domain wall motion is considered as a lossy hysteretic mechanism that should be restricted. Current applications for so-called hard piezoelectrics are abundant and hinge on the use of an acceptor-doping scheme. However, this mechanism features severe limitations due to enhanced mobility of oxygen vacancies at moderate temperatures. By analogy with metal technology, the authors present here a new solution for electroceramics, where precipitates are utilized to pin domain walls and improve piezoelectric properties. Through a sequence of sintering, nucleation, and precipitate growth, intragranular precipitates leading to a fine domain structure are developed as shown by transmission electron microscopy, piezoresponse force microscopy, and phase-field simulation. This structure impedes the domain wall motion as elucidated by electromechanical characterization. As a result, the mechanical quality factor is increased by ≈50% and the hysteresis in electrostrain is suppressed considerably. This is even achieved with slightly increased piezoelectric coefficient and electromechanical coupling factor. This novel process can be smoothly implemented in industrial production processes and is accessible to simple laboratory experimentation for microstructure optimization and implementation in various ferroelectric systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Simonnin, Pauline GN↗

DOE OSTI2025

The CHIMERAS project: design framework for the Collisionless HIgh-beta Magnetized Experiment Researching Astrophysical Systems

From the near-Earth solar wind to the intracluster medium of galaxy clusters, collisionless, high-beta, magnetized plasmas pervade our universe. Energy and momentum transport from large-scale fields and flows to small-scale motions of plasma particles is ubiquitous in these systems, but a full picture of the underlying physical mechanisms remains elusive. The transfer is often mediated by a turbulent cascade of Alfvénic fluctuations as well as a variety of kinetic instabilities; these processes tend to be multi-scale and/or multi-dimensional, which makes them difficult to study using spacecraft missions and numerical simulations alone. Meanwhile, existing laboratory devices struggle to produce the collisionless, high ion beta (β i ≳ 1), magnetized plasmas across the range of scales necessary to address these problems. As envisioned in recent community planning documents, it is therefore important to build a next generation laboratory facility to create a β i ≳ 1, collisionless, magnetized plasma in the laboratory for the first time. A working group has been formed and is actively defining the necessary technical requirements to move the facility towards a construction-ready state. Recent progress includes the development of target parameters and diagnostic requirements as well as the identification of a need for source-target device geometry. As the working group is already leading to new synergies across the community, we anticipate a broad community of users funded by a variety of federal agencies (including National Aeronautics and Space Administration, Department of Energy and National Science Foundation) to make copious use of the future facility.

astrophysical plasmas↗

DOE OSTI2020

Falling particle impact erosion testing for particle based CSP systems

CSP systems are currently being examined as an effective method for using solar energy to generate electricity. While much of this research has been conducted using molten salt as the heat transfer medium, in recent years, solid particles have been posited as a cheaper and more energy efficient heat transfer medium for use in CSP systems. Many researchers have looked into the effectiveness of solid particles as a heat transfer medium. However, a concern with the use of particles is that the falling particles will impact various components within the CSP system, such as the hopper, the heat exchanger, and the insulating material, resulting in surface erosion and damage. With repeated impacts from falling particles, material from the surfaces under impact is removed. The degree of erosion depends on whether the substrate is made of brittle or ductile material. Furthermore, factors such as particle shape, size, hardness, concentration, impact angle, particle velocity, and substrate hardness will contribute to the erosion process and determine how much and how quickly erosion will takes place in a system. Three types of erosion will be observed simultaneously: impact erosion from particle impact on receiver, particle storage, and heat exchanger walls, abrasion erosion from particle sliding motion along walls, and attrition erosion as the particles breakdown from particle-to-particle contact and particle-to-wall interactions. It is imperative to understand each of these erosions individually for a more comprehensive understanding and prediction of CSP system durability. In this work, we developed an experimental test setup capable of measuring impact erosion at conditions relevant to 1MW CSP plant. Subsequently, Impact erosion measurements were performed for three different candidate substrate materials at low particle velocities using HSP 40/70 ceramic particles.

14 SOLAR ENERGY↗

DOE OSTI2023

A high-resolution large-eddy simulation framework for wildland fire predictions using TensorFlow

Background: Wildfires are becoming more severe, so we need improved tools to predict them over a wide range of conditions and scales. One approach towards this goal entails the use of coupled fire/atmosphere modelling tools. Although significant progress has been made in advancing their physical fidelity, existing tools have not taken full advantage of emerging programming paradigms and computing architectures to enable high-resolution wildfire simulations. Aims: The aim of this study was to present a new framework that enables landscape-scale wildfire simulations with physical representation of combustion at an affordable cost. Methods: We developed a coupled fire/atmosphere simulation framework using TensorFlow, which enables efficient and scalable computations on Tensor Processing Units. Key Results: Simulation results for a prescribed fire were compared with experimental data. Predicted fire behavior and statistical analysis for fire spread rate, scar area, and intermittency showed overall reasonable agreement. Scalability analysis was performed, showing close to linear scaling. Conclusions: While mesh refinement was shown to have less impact on global quantities, such as fire scar area and spread rate, it benefits predictions of intermittent fire behavior, buoyancy-driven dynamics, and small-scale turbulent motion. Implications: This new simulation framework is efficient in capturing both global quantities and unsteady dynamics of wildfires at high spatial resolutions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Direct observation of ultrafast cluster dynamics in supercritical carbon dioxide using X-ray Photon Correlation Spectroscopy

Supercritical fluids exhibit distinct thermodynamic and transport properties, making them of particular interest for a wide range of scientific and engineering applications. These anomalous properties emerge from structural heterogeneities due to the formation of molecular clusters at conditions above the critical point. While the static behavior of these clusters and their effects on the thermodynamic response functions have been recognized, the relation between the ultrafast cluster dynamics and transport properties remains elusive. By measuring the intermediate scattering function in carbon dioxide at conditions near the critical point with X-ray photon correlation spectroscopy, we directly capture the cross-over dynamics between 4 and 13 picoseconds, revealing the transition between ballistic and diffusive motion. Complementary analysis using large-scale molecular dynamics simulations reveals that this behavior arises from collisions between unbound molecules and clusters. This study provides direct evidence of the ultrafast momentum exchange between clusters, which has significant impact on transport properties, solvation processes, and reaction kinetics in supercritical fluids.

carbon capture and storage↗

DOE OSTI2025

Adiabatic cooling of planar motion in a Penning-trap ion crystal to sub-millikelvin temperatures

Two-dimensional planar ion crystals in a Penning trap are a platform for quantum information science experiments. However, the low-frequency planar modes of these crystals are not efficiently cooled by laser cooling, which can limit the utility of the drumhead modes for quantum information processing. Recently, it has been shown that nonlinear mode coupling can enhance the cooling of the low-frequency planar modes. Here, in this study, we demonstrate in numerical simulations that this coupling can be dynamically tuned by adiabatically changing the rotation frequency of the ion crystal during experiments. Furthermore, we show that this technique can, in addition, produce lower temperatures for the low-frequency planar modes via an adiabatic cooling process. This result allows cooling of the planar modes to sub-millikelvin temperatures, resulting in improved spectral resolution of the drumhead modes at experimentally relevant rotation frequencies, which is crucial for quantum information processing applications.

Johnson, Wes [Univ. of Colorado, Boulder, CO (Unit↗

DOE OSTI2020

Cellulose nanofibrils and nanocrystals in confined flow: Single-particle dynamics to collective alignment revealed through scanning small-angle x-ray scattering and numerical simulations

Nanostructured materials made through flow-assisted assembly of proteinaceous or polymeric nanosized fibrillar building blocks are promising contenders for a family of high-performance biocompatible materials in a wide variety of applications. Optimization of these processes relies on improving our knowledge of the physical mechanisms from nano- to macroscale and especially understanding the alignment of elongated nanoparticles in flows. Here, we study the full projected orientation distributions of cellulose nanocrystals (CNCs) and nanofibrils (CNFs) in confined flow using scanning microbeam SAXS. For CNCs, we further compare with a simulated system of dilute Brownian ellipsoids, which agrees well at dilute concentrations. However, increasing CNC concentration to a semidilute regime results in locally arranged domains called tactoids, which aid in aligning the CNC at low shear rates, but limit alignment at higher rates. Similarly, shear alignment of CNF at semidilute conditions is also limited owing to probable bundle or flock formation of the highly entangled nanofibrils. Finally, this work provides a quantitative comparison of full projected orientation distributions of elongated nanoparticles in confined flow and provides an important stepping stone towards predicting and controlling processes to create nanostructured materials on an industrial scale.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Geometry-Dependent Solidification Regimes in Metal Additive Manufacturing

Recent modeling and experimental work in additive manufacturing has suggested that cross-sectional geometry may play a significant role in the local development of the solidification structure through its influence on the heat source path. This effect has been rationalized as the transition from a quasi-static point heat source regime, to a regime dominated by the quasi-static motion of an equivalent line source. This work provides a simple analytical framework for determining the conditions under which a system transitions between these regimes. Here, a transient semi-analytical heat transfer model is used to examine a wide range of process conditions and material properties. A simple analytical expression is derived and shown to accurately predict the transition between solidification regimes over these conditions. The functional form of this expression is then used to help understand the importance of various material properties, process parameters, and geometric factors on the characteristics of the solidification conditions. This approach may be used as a simple guideline for optimizing process conditions in response to variations in cross-sectional geometry to produce more consistent microstructural distributions in additively manufactured components.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Coupling of Pronghorn and RELAP-7 for a Pebble Bed Reactor

High temperature gas cooled reactors (HTGR) are a candidate for timely Gen-IV reactor technology deployment because of high technology readiness and walk-away safety. Among HTGRs, pebble bed reactors (PBRs) have attractive features such as low excess reactivity and online refueling. Pebble bed reactors pose unique challenges to analysts and reactor designers such as continuous burnup distribution depending on pebble motion and recirculation, radiative heat transfer across a variety of gas-filled gaps, and long design basis transients such as pressurized and depressurized loss of forced circulation. Modeling and simulation is essential for both the PBR’s safety case and design process. In order to verify and validate the new generation codes the Nuclear Energy Agency (NEA) Data bank provide a set of benchmarks data together with solutions calculated by the participants using the state of the art codes of that time. An important milestone to test the new PBR simulation codes is the OECD NEA PBMR-400 benchmark which includes thermal hydraulic and neutron kinetic standalone exercises as well as coupled exercises and transients scenarios. In this work, the reactor multiphysics code MAMMOTH and the thermal hydraulics code Pronghorn, both developed by the Idaho National Laboratory (INL) within the multiphysics object-oriented simulation environment (MOOSE), have been used to solve Phase 1 exercises 1 and 2 of the PBMR-400 benchmark. The steady state results are in agreement with the other participants’ solutions demonstrating the adequacy of MAMMOTH and Pronghorn for simulating PBRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Near-Cloud Atmospheric Ingredients for Deep Convection Initiation

A lack of routine environmental observations located near deepening cumulus congestus clouds limits verification of important theorized and simulated updraft–environment interaction processes occurring during deep convection initiation (CI). We analyze radiosonde profiles collected during several hundred CI events near a mountain range in central Argentina during the CACTI field campaign. Statistical analyses illustrate environmental conditions supporting radar-observed CI outcomes that span a spectrum of convective cell depths, widths, and durations, as well as events lacking precipitating convection. Tested environmental factors include a large variety of sounding-derived measurements of CAPE, CIN, moisture, terrain-relative winds, vertical shear, and lifted parcel properties, with supplemental model reanalysis of background larger-scale vertical motion. CAPE and CIN metrics do not consistently differentiate CI success from failure. Only a few environmental factors contain consistent monotonic relationships among the spectrum of cloud depths achieved during CI: (i) the depth and strength of background ascent, and (ii) the component of low-level flow oriented parallel to the ridgeline. These metrics suggest that the ability of the surrounding flow to lift parcels to their LFC and terrain-modified flow are consistently relevant processes for CI. Low- to midlevel relative humidity strongly discriminated between CI and non-CI events, likely reflecting entrainment-driven dilution processes. However, we could not confidently conclude that relative humidity similarly discriminated robust from marginal CI events. Circumstantial evidence was found linking cell width, an important cloud property governing the probability of CI, to LCL height, boundary layer depth, depth and magnitude of the CIN layer, and ambient wind shear.

Storm environments↗

DOE OSTI2022

Unveiling the two-proton halo character of 17 Ne: Exclusive measurement of quasi-free proton-knockout reactions

The proton drip-line nucleus 17 Ne is investigated experimentally in order to determine its two-proton halo character. A fully exclusive measurement of the 17 Ne (p, 2p) 16 F* 15 O+p quasi-free one-proton knockout reaction has been performed at GSI at around 500 MeV/nucleon beam energy. All particles resulting from the scattering process have been detected. The relevant reconstructed quantities are the angles of the two protons scattered in quasi-elastic kinematics, the decay of 16 F into 15 O (including γ decays from excited states) and a proton, as well as the 15 O+p relative-energy spectrum and the 16 F momentum distributions. The latter two quantities allow an independent and consistent determination of the fractions of l = 0 and l = 2 motion of the valence protons in 17 Ne. With a resulting relatively small l = 0 component of only around 35(3)%, it is concluded that 17 Ne exhibits a rather modest halo character only. The quantitative agreement of the two values deduced from the energy spectrum and the momentum distributions supports the theoretical treatment of the calculation of momentum distributions after quasi-free knockout reactions at high energies by taking into account distortions based on the Glauber theory. Moreover, the experimental data allow the separation of valence-proton knockout and knockout from the 15O core. The latter process contributes with 11.8(3.1) mb around 40% to the total proton-knockout cross section of 30.3(2.3) mb, which explains previously reported contradicting conclusions derived from inclusive cross sections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

A three-point velocity estimation method for two-dimensional coarse-grained imaging data

Time delay and velocity estimation methods have been widely studied subjects in the context of signal processing, with applications in many different fields of physics. The velocity of waves or coherent fluctuation structures is commonly estimated as the distance between two measurement points divided by the time lag that maximizes the cross correlation function between the measured signals, but this is demonstrated to result in erroneous estimates for two spatial dimensions. We present an improved method to accurately estimate both components of the velocity vector, relying on three non-aligned measurement points. We introduce a stochastic process describing the fluctuations as a superposition of uncorrelated pulses moving in two dimensions. Using this model, we show that the three-point velocity estimation method, using time delays calculated through cross correlations, yields the exact velocity components when all pulses have the same velocity. The two- and three-point methods are tested on synthetic data generated from realizations of such processes for which the underlying velocity components are known. The results reveal the superiority of the three-point technique. Finally, we demonstrate the applicability of the velocity estimation on gas puff imaging data of strongly intermittent plasma fluctuations due to the radial motion of coherent, blob-like structures at the boundary of the Alcator C-Mod tokamak.

Materials Science↗

DOE OSTI2024

Doppler Lidar Motion-Correction Wind Profiles (DLMCPROF-WIND) Value-Added Product Report

Wind speed and direction, together with pressure, temperature, and relative humidity, are the most fundamental atmospheric state parameters. Accurate measurement of these parameters is crucial for numerical weather prediction. Vertically resolved wind measurements in the atmospheric boundary layer are particularly important for modeling pollutant and aerosol transport. The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility currently operates several scanning coherent Doppler lidar (DL) systems that provide accurate height-resolved measurements of wind speed and direction. These instruments operate in the near infrared (IR;1.5 microns) and provide range-resolved measurements of radial velocity, attenuated aerosol backscatter, and signal-to-noise ratio (SNR). The systems are operated using a fixed scan schedule consisting of plan position indicator (PPI) or Doppler Beam-Swing (DBS) scans. PPI scans are performed by scanning the beam in azimuth while maintaining a fixed elevation angle, and DBS scans are similar but typically also include a vertical beam. Radial velocity data from these scans are processed to yield profiles of wind speed direction. For stationary ground-based deployments, the Doppler Lidar Horizontal Wind Profiles (DLPROF-WIND) Value-Added-Product (VAP) provides height- and time-resolved measurements of the winds (Newsom and Krishnamurthy 2022). For operation on a moving platform, modifications to the existing DLPROF-WIND VAP are required to compensate for the effects of the platform motion. This report describes a parallel VAP, DLMCPROF-WIND, that was developed for computing motion-compensated wind profiles from ARM Doppler lidar data acquired during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) campaign, when the lidar was deployed on the German icebreaker Polarstern.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

From Coherence to Function: Exploring the Connection in Chemical Systems

The role of quantum mechanical coherences or coherent superposition states in excited state processes has received considerable attention in the last two decades largely due to advancements in ultrafast laser spectroscopy. These coherence effects hold promise for enhancing the efficiency and robustness of functionally relevant processes, even when confronted with energy disorder and environmental fluctuations. Understanding coherence deeply drives us to unravel mechanisms and dynamics controlled by order and synchronization at a quantum mechanical level, envisioning optical control of coherence to enhance functions or create new ones in molecular and material systems. In this frontier, the interplay between electronic and vibrational dynamics, specifically the influence of vibrations in directing electronic dynamics, has emerged as the leading principle. Here, two energetically disparate quantum degrees of freedom work in-sync to dictate the trajectory of an excited state reaction. Moreover, with the vibrational degree being directly related to the structural composition of molecular or material systems, new molecular designs could be inspired by tailoring certain structural elements. In the realm of chemical kinetics, our understanding of the dynamics of chemical transformations is underpinned by fundamental theories, such as transition state theory, activated rate theory, and Marcus theory. These theories elucidate reaction rates by considering the energy barriers that must be overcome for reactants to transform into products. Those barriers are surmounted by the stochastic nature of energy gap fluctuations within reacting systems, emphasizing that the reaction coordinate, the pathway from reactants to products, is not rigidly defined by a specific vibrational motion but encompasses a diverse array of molecular motions. While less is known about the involvement of specific intramolecular vibrational modes, their significance in certain cases cannot be overlooked. In this Account, we summarize key experimental findings that offer deeper insights into the complex electronic–vibrational trajectories encompassing excited states afforded from state-of-the-art ultrafast laser spectroscopy in three exemplary processes: photoinduced electron transfer, singlet–triplet intersystem crossing, and intramolecular vibrational energy flow in molecular systems. We delve into the rapid decoherence, or loss of phase and amplitude correlations, of vibrational coherences along promoter vibrations during subpicosecond intersystem crossing dynamics in a series of binuclear platinum complexes. This rapid decoherence illustrates the vibration-driven reactive pathways from the Franck–Condon state to the curve crossing region. We also explore the generation of new vibrational coherences induced by impulsive reaction dynamics rather than by the laser pulse in these systems, which sheds light on specific energy dissipation pathways and thereby on the progression of the reaction trajectory in the vicinity of the curve crossing on the product side. Another property of vibrational coherences, amplitude, reveals how energy can flow from one vibration to another in the electronic excited state of a terpyridine–molybdenum complex hosting a nonreactive dinitrogen substrate. In conclusion, a slight change in vibrational energy triggers a quasi-resonant interaction, leading to constructive wavepacket interference and ultimately intramolecular vibrational redistribution from a Franck–Condon active terpyridine vibration to a dinitrogen stretching vibration, energizing the dinitrogen bond.

Electrical energy↗