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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 217 records · Page 12

Deciphering Fingerprints of Stellar Nucleosynthesis Through Nuclear Reaction Rate Measurements and Isotopic Analyses of Stardust

Microscopic stardust grains, found in trace amounts in primitive meteorites, afford a unique opportunity to study stellar nucleosynthesis in the laboratory by measuring their heavy element isotopic compositions. Applying LLNL’s state-of-the art material characterization capabilities to these micrometer-sized grains yields large new datasets with unprecedented precision. However, the astrophysical models necessary to interpret the isotopic record require improved nuclear physics data to constrain stellar nucleosynthesis conditions. For example, the branch point in the s-process path at 95 Zr controls the relative amounts of heavier nuclides but is poorly understood. We conducted a coordinated effort across disciplines to combine a new determination of the neutron capture cross section of 95 Zr with the laboratory analysis of hundreds of stardust grains to yield a view into stellar interiors. We developed new methods to quantify multiple isotopic systems simultaneously (e.g., Zr, Ba, and W) in stardust grains and improved the determination of the neutron capture cross section of unstable 95 Zr via the surrogate reaction method. This interdisciplinary approach is allowing us to fill gaps in our understanding of the environments in which elements are produced while enhancing LLNL’s experimental and theoretical capabilities relevant to nuclear threat reduction missions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Deciphering Fingerprints of Stellar Nucleosynthesis Through Nuclear Reaction Rate Measurements and Isotopic Analyses of Stardust

Microscopic stardust grains, found in trace amounts in primitive meteorites, afford a unique opportunity to study stellar nucleosynthesis in the laboratory by measuring their heavy element isotopic compositions. Applying LLNL’s state-of-the art material characterization capabilities to these micrometer-sized grains yields large new datasets with unprecedented precision. However, the astrophysical models necessary to interpret the isotopic record require improved nuclear physics data to constrain stellar nucleosynthesis conditions. For example, the branch point in the s-process path at 95 Zr controls the relative amounts of heavier nuclides but is poorly understood. We conducted a coordinated effort across disciplines to combine a new determination of the neutron capture cross section of 95 Zr with the laboratory analysis of hundreds of stardust grains to yield a view into stellar interiors. We developed new methods to quantify multiple isotopic systems simultaneously (e.g., Zr, Ba, and W) in stardust grains and improved the determination of the neutron capture cross section of unstable 95 Zr via the surrogate reaction method. This interdisciplinary approach is allowing us to fill gaps in our understanding of the environments in which elements are produced while enhancing LLNL’s experimental and theoretical capabilities relevant to nuclear threat reduction missions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Surface-Enhanced Raman Spectroscopy Combined with Multivariate Analysis for Fingerprinting Clinically Similar Fibromyalgia and Long COVID Syndromes

Fibromyalgia (FM) is a chronic central sensitivity syndrome characterized by augmented pain processing at diffuse body sites and presents as a multimorbid clinical condition. Long COVID (LC) is a heterogenous clinical syndrome that affects 10–20% of individuals following COVID-19 infection. FM and LC share similarities with regard to the pain and other clinical symptoms experienced, thereby posing a challenge for accurate diagnosis. This research explores the feasibility of using surface-enhanced Raman spectroscopy (SERS) combined with soft independent modelling of class analogies (SIMCAs) to develop classification models differentiating LC and FM. Venous blood samples were collected using two supports, dried bloodspot cards (DBS, n = 48 FM and n = 46 LC) and volumetric absorptive micro-sampling tips (VAMS, n = 39 FM and n = 39 LC). A semi-permeable membrane (10 kDa) was used to extract low molecular fraction (LMF) from the blood samples, and Raman spectra were acquired using SERS with gold nanoparticles (AuNPs). Soft independent modelling of class analogy (SIMCA) models developed with spectral data of blood samples collected in VAMS tips showed superior performance with a validation performance of 100% accuracy, sensitivity, and specificity, achieving an excellent classification accuracy of 0.86 area under the curve (AUC). Amide groups, aromatic and acidic amino acids were responsible for the discrimination patterns among FM and LC syndromes, emphasizing the findings from our previous studies. Overall, our results demonstrate the ability of AuNP SERS to identify unique metabolites that can be potentially used as spectral biomarkers to differentiate FM and LC.

60 APPLIED LIFE SCIENCES↗

Fingerprint Oxygen Redox Reactions in Batteries through High-Efficiency Mapping of Resonant Inelastic X-ray Scattering

Realizing reversible reduction-oxidation (redox) reactions of lattice oxygen in batteries is a promising way to improve the energy and power density. However, conventional oxygen absorption spectroscopy fails to distinguish the critical oxygen chemistry in oxide-based battery electrodes. Therefore, high-efficiency full-range mapping of resonant inelastic X-ray scattering (mRIXS) has been developed as a reliable probe of oxygen redox reactions. Here, based on mRIXS results collected from a series of Li1.17Ni0.21Co0.08Mn0.54O2 electrodes at different electrochemical states and its comparison with peroxides, we provide a comprehensive analysis of five components observed in the mRIXS results. While all the five components evolve upon electrochemical cycling, only two of them correspond to the critical states associated with oxygen redox reactions. One is a specific feature at 531.0 eV excitation and 523.7 eV emission energy, the other is a low-energy loss feature. We show that both features evolve with electrochemical cycling of Li1.17Ni0.21Co0.08Mn0.54O2 electrodes, and could be used for characterizing oxidized oxygen states in the lattice of battery electrodes. This work provides an important benchmark for a complete assignment of all mRIXS features collected from battery materials, which sets a general foundation for future studies in characterization, analysis, and theoretical calculation for probing and understanding oxygen redox reactions.

25 ENERGY STORAGE↗

Thermal Expansion and Magnetostriction of Laves-Phase Alloys: Fingerprints of Ferrimagnetic Phase Transitions

The magneto–elastic coupling effect correlates to the changes of moment and lattice upon magnetic phase transition. Here, we report that, in the pseudo-binary Laves-phase Tb 1-x Dy x Co 2 system (x = 0.0, 0.7, and 1.0), thermal expansion and magnetostriction can probe the ferrimagnetic transitions from cubic to rhombohedral phase (in TbCo 2 ), from cubic to tetragonal phase (in DyCo 2 ), and from cubic to rhombohedral then to tetragonal phase (in Tb 0.3 Dy 0.7 Co 2 ). Furthermore, a Landau polynomial approach is employed to qualitatively investigate the thermal expansion upon the paramagnetic (cubic) to ferrimagnetic (rhombohedral or tetragonal) transition, and the calculated thermal expansion curves agree with the experimental curves. Our work illustrates the correlation between crystal symmetry, magnetostriction, and thermal expansion in ferrimagnetic Laves-phase alloys and provides a new perspective to investigate ferrimagnetic transitions.

36 MATERIALS SCIENCE↗

What Sets the Star Formation Rate of Molecular Clouds? The Density Distribution as a Fingerprint of Compression and Expansion Rates

We use a suite of 3D simulations of star-forming molecular clouds, with and without stellar feedback, magnetic fields, and driven turbulence, to study the compression and expansion rates of the gas as functions of density. We show that, around the mean density, supersonic turbulence promotes rough equilibrium between the amounts of compressing and expanding gas, consistent with continuous gas cycling between high- and low-density states. We find that the inclusion of protostellar jets produces rapidly expanding and compressing low-density gas. We find that the gas mass flux peaks at the transition between the lognormal and power-law forms of the density probability distribution function (PDF). This is consistent with the transition density tracking the post-shock density, which promotes an enhancement of mass at this density (i.e., shock compression and filament formation). At high densities, the gas dynamics are dominated by self-gravity: the compression rate in all of our runs matches the rate of the run with only gravity, suggesting that processes other than self-gravity have little effect at these densities. The net gas mass flux becomes constant at a density below the sink formation threshold, where it equals the star formation rate. The density at which the net gas mass flux equals the star formation rate is one order of magnitude lower than our sink threshold density, corresponds to the formation of the second power-law tail in the density PDF, and sets the overall star formation rates of these simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Fingerprints of a riming event on cloud radar Doppler spectra: observations and modeling

In this paper, Radar Doppler spectra measurements are exploited to study a riming event when precipitating ice from a seeder cloud sediment through a supercooled liquid water (SLW) layer. The focus is on the "golden sample" case study for this type of analysis based on observations collected during the deployment of the Atmospheric Radiation Measurement Program's (ARM) mobile facility AMF2 at Hyytiälä, Finland, during the Biogenic Aerosols – Effects on Clouds and Climate (BAECC) field campaign. The presented analysis of the height evolution of the radar Doppler spectra is a state-of-the-art retrieval with profiling cloud radars in SLW layers beyond the traditional use of spectral moments. Dynamical effects are considered by following the particle population evolution along slanted tracks that are caused by horizontal advection of the cloud under wind shear conditions. In the SLW layer, the identified liquid peak is used as an air motion tracer to correct the Doppler spectra for vertical air motion and the ice peak is used to study the radar profiles of rimed particles. A 1-D steady-state bin microphysical model is constrained using the SLW and air motion profiles and cloud top radar observations. The observed radar moment profiles of the rimed snow can be simulated reasonably well by the model, but not without making several assumptions about the ice particle concentration and the relative role of deposition and aggregation. In conclusion, this suggests that in situ observations of key ice properties are needed to complement the profiling radar observations before process-oriented studies can effectively evaluate ice microphysical parameterizations.

54 ENVIRONMENTAL SCIENCES↗

Characterizing source fingerprints and ageing processes in laboratory-generated secondary organic aerosols using proton-nuclear magnetic resonance ( 1 H-NMR) analysis and HPLC HULIS determination

The study of secondary organic aerosol (SOA) in laboratory settings has greatly increased our knowledge of the diverse chemical processes and environmental conditions responsible for the formation of particulate matter starting from biogenic and anthropogenic volatile compounds. However, characteristics of the different experimental setups and the way they impact the composition and the timescale of formation of SOA are still subject to debate. In this study, SOA samples were generated using a potential aerosol mass (PAM) oxidation flow reactor using α -pinene, naphthalene and isoprene as precursors. The PAM reactor facilitated exploration of SOA composition over atmospherically relevant photochemical ageing timescales that are unattainable in environmental chambers. The SOA samples were analyzed using two state-of-the-art analytical techniques for SOA characterization – proton nuclear magnetic resonance ( 1 H-NMR) spectroscopy and HPLC determination of humic-like substances (HULIS). Results were compared with previous Aerodyne aerosol mass spectrometer (AMS) measurements. The combined 1 H-NMR, HPLC, and AMS datasets show that the composition of the studied SOA systems tend to converge to highly oxidized organic compounds upon prolonged OH exposures. Further, our 1 H-NMR findings show that only α -pinene SOA acquires spectroscopic features comparable to those of ambient OA when exposed to at least 1×10 12 molec OH cm -3 × s OH exposure, or multiple days of equivalent atmospheric OH oxidation. Over multiple days of equivalent OH exposure, the formation of HULIS is observed in both α -pinene SOA and in naphthalene SOA (maximum yields: 16 and 30 %, respectively, of total analyzed water-soluble organic carbon, WSOC), providing evidence of the formation of humic-like polycarboxylic acids in unseeded SOA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prediction of bacterial E3 ubiquitin ligase effectors using reduced amino acid peptide fingerprinting

Background Although pathogenic Gram-negative bacteria lack their own ubiquitination machinery, they have evolved or acquired virulence effectors that can manipulate the host ubiquitination process through structural and/or functional mimicry of host machinery. Many such effectors have been identified in a wide variety of bacterial pathogens that share little sequence similarity amongst themselves or with eukaryotic ubiquitin E3 ligases. Methods To allow identification of novel bacterial E3 ubiquitin ligase effectors from protein sequences we have developed a machine learning approach, the SVM-based Identification and Evaluation of Virulence Effector Ubiquitin ligases (SIEVE-Ub). We extend the string kernel approach used previously to sequence classification by introducing reduced amino acid (RED) alphabet encoding for protein sequences. Results We found that 14mer peptides with amino acids represented as simply either hydrophobic or hydrophilic provided the best models for discrimination of E3 ligases from other effector proteins with a receiver-operator characteristic area under the curve (AUC) of 0.90. When considering a subset of E3 ubiquitin ligase effectors that do not fall into known sequence based families we found that the AUC was 0.82, demonstrating the effectiveness of our method at identifying novel functional family members. Feature selection was used to identify a parsimonious set of 10 RED peptides that provided good discrimination, and these peptides were found to be located in functionally important regions of the proteins involved in E2 and host target protein binding. Our general approach enables construction of models based on other effector functions. We used SIEVE-Ub to predict nine potential novel E3 ligases from a large set of bacterial genomes. SIEVE-Ub is available for download at https://doi.org/10.6084/m9.figshare.7766984.v1 or https://github.com/biodataganache/SIEVE-Ub for the most current version.

59 BASIC BIOLOGICAL SCIENCES↗

FBI fingerprint identification automation study. AIDS 3 evaluation report. Volume 2: Technical feasibility

The results of this effort are presented in a manner for use by both the AIDS 3 Operational and Economic Feasibility subtasks as well as the Development of Alternative subtask. The approach taken was to identify the major functions that appear in AIDS 3 and then to determine which technologies would be needed for support. The technologies were then examined from the point of view of reliability, throughput, security, availability, cost and possible future trends. Whenever possible graphs are given to indicate projected costs of rapidly changing technologies.

Mulhall, B. D. L.↗

FBI fingerprint identification automation study. AIDS 3 evaluation report. Volume 3: Operational feasibility

An evaluation is presented which is defined as the adequacy of system design with known functional and performance requirements. The proposed Rockwell International AIDS 3 card, document and data flow are presented to summarize the concepts involved and the relationships between functions. The analysis and evaluation includes a study of system capability, processing rates, search requirements and response accuracy as well as a consideration of operational components and hardware integration. Results indicate that the AIDS 3 System concept is operationally feasible if production capacity is slightly enhanced but that operational complexity, hardware integration and a lack of conceptual data pertinent to some of the functions are areas of concern.

Mulhall, B. D. L.↗

FBI fingerprint identification automation study: AIDS 3 evaluation report. Volume 5: Current system evaluation

The performance, costs, organization and other characteristics of both the manual system and AIDS 2 were used to establish a baseline case. The results of the evaluation are to be used to determine the feasibility of the AIDS 3 System, as well as provide a basis for ranking alternative systems during the second phase of the JPL study. The results of the study were tabulated by subject, scope and methods, providing a descriptive, quantitative and qualitative analysis of the current operating systems employed by the FBI Identification Division.

Mulhall, B. D. L.↗

FBI fingerprint identification automation study: AIDS 3 evaluation report. Volume 7: Top down functional analysis

The functions are identified and described in chart form as a tree in which the basic functions, to 'Provide National Identification Service,' are shown at the top. The lower levels of the tree branch out to indicate functions and sub-functions. Symbols are used to indicate whether or not a function was automated in the AIDS 1 or 2 system or is planned to be automated in the AIDS 3 system. The tree chart is shown in detail.

Mulhall, B. D. L.↗

FBI fingerprint identification automation study: AIDS 3 evaluation report. Volume 8: Measures of effectiveness

The development of both quantitative criteria that were used to evaluate conceptional systems for automating the functions for the FBI Identification Division is described. Specific alternative systems for automation were compared by using these developed criteria, defined as Measures of Effectiveness (MOE), to gauge system's performance in attempting to achieve certain goals. The MOE, essentially measurement tools that were developed through the combination of suitable parameters, pertain to each conceivable area of system operation. The methods and approaches used, both in selecting the parameters and in using the resulting MOE, are described.

Mulhall, B. D. L.↗

FBI fingerprint identification automation study: AIDS 3 evaluation report. Volume 9: Functional requirements

The current system and subsystem used by the Identification Division are described. System constraints that dictate the system environment are discussed and boundaries within which solutions must be found are described. The functional requirements were related to the performance requirements. These performance requirements were then related to their applicable subsystems. The flow of data, documents, or other pieces of information from one subsystem to another or from the external world into the identification system is described. Requirements and design standards for a computer based system are presented.

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