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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Transport Modeling of Kinetically Limited Microscale Extraction Systems: Droplet and Supported Liquid Membrane Separations

Microfluidic droplet extraction devices can be used to efficiently measure solute phase transfer kinetics in liquid–liquid extraction systems. In this work, a droplet extraction apparatus was constructed using off-the-shelf and custom 3D printed parts for less than 110 USD. The interfacial kinetics of the transfer of Pu(IV) between an aqueous nitric acid phase and a 5 v/v% tridodecylamine (TDA) in toluene phase were characterized by determining the extent of Pu(IV) transfer between phases at different flow rates. Forward interfacial rate constants calculated from this data using an analytical model are 5.6 × 10 –3 mm s –1 under extraction (aqueous-to-organic solute transfer) conditions and 3.3 × 10 –3 mm s –1 under stripping (organic-to-aqueous solute transfer) conditions. The analytical model is valid when the rate of solute transfer across the interface between the two liquid phases has pseudo-first-order reversible reaction kinetics and is slow relative to the rate of solute transport to the interface. The change in the outlet concentration with residence time determined using the analytical model was compared with the results of a numerical model accounting for advection/diffusion to the interface in addition to kinetically limited interfacial solute transfer. These calculations revealed that for systems with forward interfacial rate constants greater than approximately 10 –2 mm s –1 , the analytical model must be supplemented with a numerical transport model accounting for an additional advection/diffusion mass transfer resistance. This threshold corresponds to a Damköhler number of one. The measured interfacial kinetic rate constants for Pu(IV)/TDA were used in a supported liquid membrane (SLM) numerical model, which showed that the Pu(IV) phase transfer kinetics are fast enough for use in a practical separation.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Binding the Power of Cycloaddition and Cross-Coupling in a Single Mechanism: An Unexpected Bending Journey to Radical Chemistry of Butadiynyl with Conjugated Dienes

What if an experiment could combine the power of cycloaddition and cross-coupling with the in situ formation of an aromatic molecule in a single collision? Crossed molecular beam experiments augmented with electronic structure and statistical calculations provided compelling evidence on a novel radical route involving 1,3-butadiynyl (HCCCC; X 2 Σ + ) radicals synthesizing (substituted) arylacetylenes in the gas phase upon reactions with 1,3-butadiene (CH 2 CHCHCH 2 ; X 1 Ag) and 2-methyl-1,3-butadiene (isoprene; CH 2 C(CH 3 )CHCH 2 ; X 1 A'). Furthermore, this elegant mechanism de facto merges two previously disconnected concepts of cross-coupling and cycloaddition–aromatization in a single collision event via the formation of two new C(sp 2 )–C(sp 2 ) bonds and bending the 180° moiety of the linear 1,3-butadiynyl radical out of the ordinary by 60° to 120°. In addition to its importance to fundamental organic chemistry, this unconventional mechanism links two previously separated routes of gas-phase molecular mass growth processes of polyacetylenes and polycyclic aromatic hydrocarbons (PAHs), respectively, in low-temperature environments such as in cold molecular clouds like the Taurus Molecular Cloud (TMC-1) and in hydrocarbon-rich atmospheres of planets and their moons such as Titan, what revises the established understanding of low-temperature molecular mass growth processes in the Universe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

The albedo, effective temperature, and energy balance of Uranus, as determined from Voyager IRIS data

The albedo, T(eff), and energy balance of Uranus are presently derived from Voyager IR Spectrometer and Radiometer data. By obtaining the absolute phase curve of Uranus, it has become possible to evaluate the Bond albedo without making separate determinations of the geometric albedo and phase integral. An orbital mean value for the bolometric Bond albedo of 0.3 + or - 0.049 yields an equilibrium temperature of 58.2 + or - 1.0 K. Thermal spectra from pole-to-pole latitude coverage establish a T(eff) of 59.1 + or - 0.3 K, leading to an energy balance of 1.06 + or - 0.08 for Uranus.

Pearl, J. C.↗
DOE OSTI2025

Mapping causal patterns in crystalline solids

The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO 3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored using scanning transmission electron microscopy. Localized properties, including polarization, lattice parameter, and chemical composition, are parameterized from atomic-scale imaging, and their causal relationships are reconstructed using a linear non-Gaussian acyclic model. This approach is further extended to explore the spatial variability of the causal coupling using the sliding window transform method, which revealed that new causal relationships emerged at both the expected locations, such as domain walls and interfaces, and at additional regions forming clusters in the vicinity of the walls or spatially distributed features. While the exact physical origins of these relationships are unclear, they likely represent nanophase-separated regions in the morphotropic phase boundaries. Overall, we posit that an in-depth understanding of complex disordered materials away from thermodynamic equilibrium necessitates understanding not only the generative processes that can lead to observed microscopic states but also the causal links between multiple interacting subsystems.

Causal inference↗
DOE OSTI2024

LaFeSi–LaFe 13-x Si x composites: Modulating magnetic and magnetocaloric properties through inherent stress manipulation

We examine structural and magnetic properties of a series of La–Fe–Si alloys in the region of concentrations where they naturally form two-phase LaFeSi–LaFe 13-x Si x composites with variable content and connectivity of LaFe 13-x Si x grains distributed within the LaFeSi matrix. Theoretical calculations confirm that the LaFeSi constituent is magnetically and structurally inert below room temperature and at pressures between -10 and 10 GPa. The LaFe 13-x Si x constituent, on the other hand, is magnetically and structurally active: it exhibits first-order magnetostructural transformations that, in addition to x Si , can be controlled with temperature, magnetic field, and pressure. In composites where the concentration of the inactive constituent is ~70 wt. % or greater, the standard, single-step, LaFe 13-x Si x first-order phase transformation proceeds in two steps separated by over 30 K in a zero magnetic field. Increasing the magnetic field recouples the two steps and restores the single-step phase transformation pathway. We analyze the roles of stresses caused by both thermal expansion mismatch and the first-order magnetic phase transition in LaFe 13-x Si x to rationalize the observed physical behaviors that emerge as the temperature or/and magnetic field vary.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High-precision phase control of an optical lattice with up to 50 dB noise suppression

An optical lattice is a periodic light crystal constructed from the standing-wave interference patterns of laser beams. It can be used to store and manipulate quantum degenerate atoms and is an ideal platform for the quantum simulation of many-body physics. A principal feature is that optical lattices are flexible and possess a variety of multidimensional geometries with modifiable band structure. An even richer landscape emerges when control functions can be applied to the lattice by modulation of the position or amplitude with Floquet driving. However, the desire of realizing high-modulation bandwidths while preserving extreme lattice stability has been difficult to achieve. In this paper, we demonstrate an effective solution that consists of overlapping two counterpropagating lattice beams and controlling the phase and intensity of each with independent acousto-optic modulators. Our phase controller mixes sampled light from both lattice beams with a common optical reference. This dual heterodyne locking method allows exquisite determination of the lattice position, while also removing parasitic phase noise accrued as the beams travel along separate paths. Here, we report up to 50 dB suppression in lattice phase noise in the 0.1–1 Hz band, along with significant suppression spanning more than 4 decades of frequency. The absolute phase diffusion of the lattice position is only 10 Å when integrated over 10 s. This method permits precise, high-bandwidth modulation (greater than 50 kHz) of the optical lattice intensity and phase. We demonstrate the efficacy of this approach by executing intricate time-varying phase profiles for atom interferometry.

Atom interferometry↗
DOE OSTI2025

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗
NASA NTRS2009

Estimating Transmitted-Signal Phase Variations for Uplink Array Antennas

A method of estimating phase drifts of microwave signals distributed to, and transmitted by, antennas in an array involves the use of the signals themselves as phase references. The method was conceived as part of the solution of the problem of maintaining precise phase calibration required for proper operation of an array of Deep Space Network (DSN) antennas on Earth used for communicating with distant spacecraft at frequencies between 7 and 8 GHz. The method could also be applied to purely terrestrial phased-array radar and other radio antenna array systems. In the DSN application, the electrical lengths (effective signal-propagation path lengths) of the various branches of the system for distributing the transmitted signals to the antennas are not precisely known, and they vary with time. The variations are attributable mostly to thermal expansion and contraction of fiber-optic and electrical signal cables and to a variety of causes associated with aging of signal-handling components. The variations are large enough to introduce large phase drifts at the signal frequency. It is necessary to measure and correct for these phase drifts in order to maintain phase calibration of the antennas. A prior method of measuring phase drifts involves the use of reference-frequency signals separate from the transmitted signals. A major impediment to accurate measurement of phase drifts over time by the prior method is the fact that although DSN reference-frequency sources separate from the transmitting signal sources are stable and accurate enough for most DSN purposes, they are not stable enough for use in maintaining phase calibrations, as required, to within a few degrees over times as long as days or possibly even weeks. By eliminating reliance on the reference-frequency subsystem, the present method overcomes this impediment. In a DSN array to which the present method applies (see figure), the microwave signals to be transmitted are generated by exciters in a signal-processing center, then distributed to the antennas via optical fibers. At each antenna, the signals are used to drive a microwave power-amplifier train, the output of which is coupled to the antenna for transmission. A small fraction of the power-amplifier-train output is sent back to the signal-processing center along another optical fiber that is part of the same fiber-optic cable used to distribute the transmitted signal to the antenna. In the signal-processing center, the signal thus returned from each antenna is detected and its phase is compared with the phase of the signal sampled directly from the corresponding exciter. It is known, from other measurements, that the signal-propagation path length from the power-amplifier-train output port to the phase center of each antenna is sufficiently stable and, hence, that sampling the signal at the power-amplifier-train output port suffices for the purpose of characterizing the phase drift of the transmitted signal at the phase center of the antenna

Paal, Leslie↗
NASA NTRS1993

Space Station thermal storage/refrigeration system research and development

Space Station thermal loading conditions represent an order of magnitude increase over current and previous spacecraft such as Skylab, Apollo, Pegasus III, Lunar Rover Vehicle, and Lockheed TRIDENT missiles. Thermal storage units (TSU's) were successfully used on these as well as many applications for ground based solar energy storage applications. It is desirable to store thermal energy during peak loading conditions as an alternative to providing increased radiator surface area which adds to the weight of the system. Basically, TSU's store heat by melting a phase change material (PCM) such as a paraffin. The physical property data for the PCM's used in the design of these TSU's is well defined in the literature. Design techniques are generally well established for the TSU's. However, the Space Station provides a new challenge in the application of these data and techniques because of three factors: the large size of the TSU required, the integration of the TSU for the Space Station thermal management concept with its diverse opportunities for storage application, and the TSU's interface with a two-phase (liquid/vapor) thermal bus/central heat rejection system. The objective in the thermal storage research and development task was to design, fabricate, and test a demonstration unit. One test article was to be a passive thermal storage unit capable of storing frozen food at -20 F for a minimum of 90 days. A second unit was to be capable of storing frozen biological samples at -94 F, again for a minimum of 90 days. The articles developed were compatible with shuttle mission conditions, including safety and handling by astronauts. Further, storage rack concepts were presented so that these units can be integrated into Space Station logistics module storage racks. The extreme sensitivity of spacecraft radiator systems design-to-heat rejection temperature requirements is well known. A large radiator area penalty is incurred if low temperatures are accommodated via a single centralized radiator system. As per the scope of work of this task, the applicability of refrigeration system tailored to meet the specialized requirements of storage of food and biological samples was investigated. The issues addressed were the anticipated power consumption and feasible designs and cycles for meeting specific storage requirements. Further, development issues were assessed related to the operation of vapor compression systems in micro-gravity addressing separation of vapor and liquid phases (via capillary systems).

Dean, W. G.↗
NASA NTRS1985

Structure of nonevaporating sprays. I - Initial conditions and mean properties

Structure measurements were completed within the dilute portion of axisymmetric nonevaporating sprays. Measurements included: mean velocities, velocity fluctuations, and Reynolds stress of the gas phase; and mean velocities, fluctuating velocities, mass flux, and diameter distributions of the drop phase. The measurements were used to evaluate three typical methods of analyzing sprays: (1) a locally homogeneous flow (LHF) analysis, where slip between the phases is neglected; (2) a deterministic separated flow (DSF) analysis, where slip is considered but effects of drop interactions with turbulence are ignored; and (3) a stochastic separated flow (SSF) analysis, where effects of both slip and turbulence are considered using random-walk computations for drop motion. Measurements of initial conditions of both phases near the injector, mean gas-phase properties, and liquid flux distributions are described herein. Best agreement between predictions and measurements was obtained with the SSF model, which provided a reasonable representation of turbulent dispersion of drops. A companion paper presents additional measurements of drop continuous phase properties.

Solomon, A. S. P.↗
DOE OSTI2023

Core-scale numerical simulation and comparison of breakdown of shale and resulting fractures using sc-CO 2 and water as injectants

Supercritical carbon dioxide (sc-CO 2 ) is an alternative to water for stimulation of low permeability systems such as shale gas and geothermal resources. Previously core-scale experimental studies have compared the behavior of CO 2 to water injection for sample breakdown. Due to differences in experimental setup and core sample preparation, inconsistent or even apparently contradictory conclusions have resulted. To reconcile this contradiction, a phase-field numerical model is applied to understand hydraulic fracturing experiments using Green River shale found in the literature. The finite element numerical model incorporates a rate-dependent phase-field fracture model developed separately to describe fracture initiation and growth. We investigate the impact of various material and fluid properties on the resulting fractures. Most importantly, we study the effect of fluid properties and boundary conditions on the breakdown pressure, including the direction of the resulting fracture plane. Model results predict that (1) sc-CO 2 injection in the laboratory may result in greater breakdown pressure than that of water under no-flow boundary conditions because lower viscosity sc-CO 2 may result in pressure build up at the core boundary that opposes fracture initiation and (2) lower viscosity sc-CO 2 also produces fast-propagating fractures that are less influenced by the bedding plane on their resulting fracture topology. Here our model offers a straightforward explanation and reconciliation of existing experimental observations, as well as a means to extrapolate to new conditions. Exploration of field-scale conditions suggests less pronounced or no elevation in breakdown pressure when sc-CO 2 is injected because the pressure build up effect at the system boundary is significantly less or absent at field length scales.

42 ENGINEERING↗
DOE OSTI2023

Aculeaxanthones A–E, new xanthones from the marine-derived fungus Aspergillus aculeatinus WHUF0198

Introduction Dimeric natural products are widespread in plants and microorganisms, which usually have complex structures and exhibit greater bioactivities than their corresponding monomers. In this study, we report five new dimeric tetrahydroxanthones, aculeaxanthones A−E ( 4−8 ), along with the homodimeric tetrahydroxanthone secalonic acid D ( 1 ), chrysoxanthones B and C ( 2 and 3 ), and 4−4’-secalonic acid D ( 9 ), from different fermentation batches of the title fungus. Methods A part of the culture was added to a total of 60 flasks containing 300 ml each of number II fungus liquid medium and culture 4 weeks in a static state at 28˚C. The liquid phase (18 L) and mycelia was separated from the fungal culture by filtering. A crude extract was obtained from the mycelia by ultrasound using acetone. To obtain a dry extract (18 g), the liquid phase combined with the crude extract were further extracted by EtOAc and concentrated in vacuo. The MIC of anaerobic bacteria was examined by a broth microdilution assay. To obtain MICs for aerobic bacteria, the agar dilution streak method recommended in Clinical and Laboratory Standards Institute document (CLSI) M07-A10 was used. Compounds 1−9 was tested against the Bel-7402, A-549 and HCT-116 cell lines according to MTT assay. Results and Discussion The structures of these compounds were elucidated on the base of 1D and 2D NMR and HR-ESIMS data, and the absolute configurations of the new xanthones 4−8 were determined by conformational analysis and time-dependent density functional theory-electronic circular dichroism (TDDFT-ECD) calculations. Compounds 1–9 were tested for cytotoxicity against the Bel-7402, A549, and HCT-116 cancer cell lines. Of the dimeric tetrahydroxanthone derivatives, only compound 6 provided cytotoxicity effect against Bel-7402 cell line (IC50, 1.96 µM). Additionally, antimicrobial activity was evaluated for all dimeric tetrahydroxanthones, including four Gram-positive bacteria including Enterococcus faecium ATCC 19434, Bacillus subtilis 168, Staphylococcus aureus ATCC 25923 and MRSA USA300; four Gram-negative bacteria, including Helicobacter pylori 129, G27, as well as 26,695, and multi drug-resistant strain H. pylori 159, and one Mycobacterium M. smegmatis ATCC 607. However, only compound 1 performed activities against H. pylori G27, H. pylori 26695, H. pylori 129, H. pylori 159, S. aureus USA300, and B. subtilis 168 with MIC values of 4.0, 4.0, 2.0, 2.0, 2.0 and 1.0 μg/mL, respectively.

Wu, Jun↗
DOE OSTI2020

Ambient Ion Trapping and Separations for High Throughput Structurally Selective Material Deposition

While ion mobility coupled to mass spectrometry (IMS/MS) has been increasingly adapted to biological analysis, the structural and molecular specificity offered by IMS/MS has untapped potential for creating novel materials (for energy, catalysis, biomolecular switches etc.) with rationally tailored properties by precisely controlling the chemical structure and composition of these materials. While electrochemical and catalytic properties of the bulk material are understood by mass-selective ion-soft-landing, different structures of one molecule can exhibit distinct properties from the bulk. Many biological phenomenon occur at interfaces and are highly structurally specific. IMS/MS offers means to separate molecules in a sample (which is first ionized and released to gas phase from the condensed phase) based on mass and structure. Species thus separated can potentially be deposited onto surfaces with molecular and structural specificity, to perform fundamental investigations for understanding critical interfacial phenomenon. Key performance metrics for IMS/MS analysis are resolution of separations and sensitivity. Recently developed Structures for Lossless Ion Manipulations (SLIM)4 enabled unprecedented resolution in IMS separations. In addition, high sensitivity was enabled in SLIM due to lossless confinement of ions using radio frequency fields. Thus, SLIM enabled extremely long path length separations (up to 0.1 km thus far) providing efficient separation of molecular ions never before achieved (e.g. isotopologues, D&L amino acids). While SLIM has unprecedented analytical separations power/utility, the use of SLIM platform for depositing mobility and mass selected molecular ions has two specific technological challenges: (a) Pulsed nature of IMS separations and their low duty cycle and (b) the need for a low vacuum of ~4 torr for lossless ion confinement. These limitations lead to long deposition times due to loss of ions generated from the sample. Enabling ion confinement at atmospheric pressure will be path-breaking contribution to the fundamental understanding of ion manipulations and separations and will also enable novel science currently precluded due to the inability of the present technologies to confine ions under ambient conditions. Traditionally used radio frequency fields are ineffective in confining ions at high pressures due to ion/neutral collisions. To address these, we propose to (a) develop methods for confining and manipulating ions for lossless IMS separations at atmospheric pressure enabling high sensitivity and throughput and (b) use the high specificity of IMS/MS and high throughput from ambient ion confinement to perform mobility and mass selective ion deposition at atmospheric pressure. Our goal is to enable the study of the fundamental properties of energy/catalysis materials and biomolecules. This project paves the way for high-throughput, mass and structure selective material deposition for highly specific surface creation/functionalization (discussed in Section 2 of the report). Further, the developments reported continue to push the boundaries of this process to ambient conditions (discussed in Section 3 of the report). We conclude with a list of specific intellectual property and publications which have been the outcome of this funded project.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CoTe 2 : A Quantum Critical Dirac Metal with Strong Spin Fluctuations

Abstract Quantum critical points separating weak ferromagnetic and paramagnetic phases trigger many novel phenomena. Dynamical spin fluctuations not only suppress the long‐range order, but can also lead to unusual transport and even superconductivity. Combining quantum criticality with topological electronic properties presents a rare and unique opportunity. Here, by means of ab initio calculations and magnetic, thermal, and transport measurements, it is shown that the orthorhombic CoTe 2 is close to ferromagnetism, which appears suppressed by spin fluctuations. Calculations and transport measurements reveal nodal Dirac lines, making it a rare combination of proximity to quantum criticality and Dirac topology.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Trace Compound Analysis in TATB by Liquid Chromatography coupled with Spectroscopic and Spectrometric Detection

Accurate quantitation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is important because of its strategic use as an energetic material. A purity determination is also needed for the proper assessment of performance. A fast and sensitive method has been developed to measure the purity of TATB in polymer-bonded materials. The target material is extracted with DMSO, and the extract is separated on a reversed-phase chromatography column. The column effluent is monitored by diode array detection (DAD) at 354 nm. The characteristic UV-Vis response and retention time identify the individual components when compared to pure compound standards. The chemical structures of compounds with no pure standards available have been determined by high-resolution mass spectrometry (MS) and MS/MS. The major component, TATB, along with 1-chloro-3,5-dinitro-2,4,6-triaminobenzene (T4A) and mono-benzofuroxan (FX1) were quantitated directly from pure compound standards. Several trace concentration components, mono-benzofurazan (F1), 1-bromo-3,5-dinitro-2,4,6-triaminobenzene (Br-T4A), 2,4,6-triamino-1-nitroso-3,5-dinitrobenzene (MN-TATB), 2,4,6-triamino-1-hydroxyl-3,5-dinitrobenzene (HO-TATB), and 2,4,6-triamino-1-nitrile-3,5-dinitrobenzene (Nitrile-TATB) were also detected and structures verified via MS/MS. Approximate concentrations were determined using calibrations from standards of similar structures. Additional trace components were also detected by MS. Contained herein are the results of analyses of TATB-based materials characterized for polymer-bonded formulations compared to different preparations of TATB. The accuracy, details, and process of developing this method are reported here.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A robust measure of event isotropy at colliders

We introduce a new event shape observable — event isotropy — that quantifies how close the radiation pattern of a collider event is to a uniform distribution. This observable is based on a normalized version of the energy mover’s distance, which is the minimum “work” needed to rearrange one radiation pattern into another of equal energy. We investigate the utility of event isotropy both at electron-positron colliders, where events are compared to a perfectly spherical radiation pattern, as well as at proton-proton colliders, where the natural comparison is to either cylindrical or ring-like patterns. Compared to traditional event shape observables like sphericity and thrust, event isotropy exhibits a larger dynamic range for high-multiplicity events. This enables event isotropy to not only distinguish between dijet and multijet processes but also separate uniform N-body phase space configurations for different values of N. As a key application of this new observable, we study its performance to characterize strongly-coupled new physics scenarios with isotropic collider signatures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Modelling the complex evaporated gas flow and its impact on particle spattering during laser powder bed fusion

The additive manufacturing (AM) of metals is becoming an increasingly important production process with the potential to replace traditional techniques such as casting. Laser Powder Bed Fusion (LPBF) is used in many applications to print metal parts from powder. The metal powder is heated locally with sufficient laser radiation that the liquid melt easily reaches its boiling temperature, which leads to a metallic vapour jet that can entrain both powder bed particles and molten droplets. The small size of laser-matter interaction site makes a detailed experimental analysis of the process challenging. Synchrotron X-ray imaging experiments are one of the few methods which can capture the dynamic melting and solidification processes. Comparing such experiments with computer simulations of the process is an important approach in order to better understand the manufacturing process and to analyse the influence of process parameters on the evaporated gas jet and the subsequent impact on particle ejection, leading to potentially reduced AM component quality. The melting and solidification of the metal powder is simulated using an Eulerian multiphase approach based on a control volume discretization of powder bed and substrate and a volume of liquid separation from melt and gas phase. The gas phase modelled as an ideal gas reaches velocities up to 100 m/s. Lagrangian particle tracking in the simulation demonstrates that the velocity fields calculated by the Eulerian multi-phase approach in combination with a standard drag-force model lead to particle accelerations in good agreement with those measured experimentally. In order to avoid numerical laborious Lagrangian calculations, a direct method to compare an Eulerian multiphase simulation with synchrotron X-ray experiments was introduced and validated. This approach is used to analyse the influence of process parameters including laser power and laser speed on the maximal acceleration of particles from the melt pool area. While the particle acceleration increases linearly with line energy in the conduction mode, a linear decrease of the acceleration with increasing line energy can be found in the transition mode before the accel-eration increases again with line energy in the keyhole mode.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Visualizing electrode assembly movement and lithiation heterogeneity in lithium-metal batteries using operando energy dispersive X-ray diffraction

There is renewed interest in Li-metal anodes in order to increase the energy density of battery cells. Here, we demonstrate an operando X-ray crystallography method to visualize lithiation gradients and electrode assembly movement during electrochemical cycling of a Li-metal cell containing a Ni-Mn-Co layered oxide cathode (NMC811). During charge, deposition of Li + ions from the cathode increases the Li foil thickness; during discharge, the thickness decreases as Li + ions are stripped off the foil. Additionally, the resulting periodic movement is observed through tracking of Bragg peaks from the ordered phases of the cathode and separator. In addition to this 3.6 μm/mAh displacement, continuous mossy Li build-up on the anode causes an irreversible drift of the assembly, which is similar to 11.3 μm/cycle. Furthermore, our data indicate significant lithiation gradients in the NMC811 cathode during the oxide relithiation, which is not observed during the delithiation.

25 ENERGY STORAGE↗