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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeling of Thermal Decomposition of TATB-Based Explosive for Safety Analysis

We investigate and model the cook-off behavior of LX-17 to understand the response of explosive systems in abnormal thermal environments. Decomposition has been explored via conventional ODTX (One-Dimensional Time-to-eXplosion), PODTX (ODTX with pressure-measurement), TGA (Thermo-Gravimetric Analysis), and DSC (Differential Scanning Calorimetry) experiments under isothermal and ramped temperature profiles. The data were used to fit reaction rate parameters for proposed schemes in an ALE3D computational model. This model includes chemical reactions, thermo- and hydro-dynamics, and material properties, including thermal expansion, compressibility, and strength. These parameterizations were carried out utilizing a Python evolutionary optimization method on LLNL’s high-performance computing clusters. Additional experiments are being developed to further characterize and monitor decomposition intermediates to improve the model. Once experimentally validated, this model will be scalable to several applications involving LX-17. Furthermore, the optimization methodology developed herein should be applicable to other high explosive materials.

Chemistry - Chemical explosives↗
DOE OSTI2023

A glimpse into the fungal metabolomic abyss: Novel network analysis reveals relationships between exogenous compounds and their outputs

Fungal specialized metabolites are a major source of beneficial compounds that are routinely isolated, characterized, and manufactured as pharmaceuticals, agrochemical agents, and industrial chemicals. The production of these metabolites is encoded by biosynthetic gene clusters that are often silent under standard growth conditions. There are limited resources for characterizing the direct link between abiotic stimuli and metabolite production. Herein, we introduce a network analysis-based, data-driven algorithm comprising two routes to characterize the production of specialized fungal metabolites triggered by different exogenous compounds: the direct route and the auxiliary route. Both routes elucidate the influence of treatments on the production of specialized metabolites from experimental data. The direct route determines known and putative metabolites induced by treatments and provides additional insight over traditional comparison methods. The auxiliary route is specific for discovering unknown analytes, and further identification can be curated through online bioinformatic resources. We validated our algorithm by applying chitooligosaccharides and lipids at two different temperatures to the fungal pathogen Aspergillus fumigatus. After liquid chromatography–mass spectrometry quantification of significantly produced analytes, we used network centrality measures to rank the treatments’ ability to elucidate these analytes and confirmed their identity through fragmentation patterns or in silico spiking with commercially available standards. Later, we examined the transcriptional regulation of these metabolites through real-time quantitative polymerase chain reaction. Our data-driven techniques can complement existing metabolomic network analysis by providing an approach to track the influence of any exogenous stimuli on metabolite production. Our experimental-based algorithm can overcome the bottlenecks in elucidating novel fungal compounds used in drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Discovering Hidden Geothermal Signatures using Unsupervised Machine Learning

Discovering hidden geothermal resources is a very challenging task. It requires the mining of large datasets, including various diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used Play Fairway Analysis (PFA) typically relies on subject-matter expertise to analyze site or regional data to estimate geothermal conditions and prospectivity. Here, we demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset of Southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. However, most of these systems are poorly characterized because of insufficient existing data and limited past explorative studies. This study aims to discover hidden patterns and relationships in the SWNM geothermal dataset to better understand regional hydrothermal conditions. This is achieved by applying an unsupervised machine learning algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden (latent) signatures characterizing datasets, (2) the optimal number of these signatures, (3) dominant data attributes associated with each signature, and (4) spatial distribution of the extracted signatures. Here, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, geothermal attributes at 44 locations in SWNM. NMFk successfully finds data patterns and identifies the spatial associations of hydrothermal signatures with the four physiographic provinces in SWNM (Colorado Plateau, Volcanic Field, Basin and Range, and the Rio Grande rift). The algorithm identified up to 5 hydrothermal signatures in the SWNM datasets that differentiate between low- and medium-temperature hydrothermal systems in different provinces. Also, the algorithm identifies two medium-temperature hydrothermal systems in SWNM that require further exploration for geothermal resource development. Based on our analyses, 12 of the attributes are important to identify medium-temperature hydrothermal systems, and the remaining six attributes are critical to characterize low-temperature hydrothermal systems. Based on the obtained results, we identify potential physiographic provinces for further exploration to characterize them as geothermal resources. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored areas.

58 GEOSCIENCES↗
DOE OSTI2023

The genetics of aerotolerant growth in an alphaproteobacterium with a naturally reduced genome

Reduced genome bacteria are genetically simplified systems that facilitate biological study and industrial use. The free-living alphaproteobacterium Zymomonas mobilis has a naturally reduced genome containing fewer than 2,000 protein-coding genes. Despite its small genome, Z. mobilis thrives in diverse conditions including the presence or absence of atmospheric oxygen. However, insufficient characterization of essential and conditionally essential genes has limited broader adoption of Z. mobilis as a model alphaproteobacterium. Here, we use genome-scale CRISPRi-seq (clustered regularly interspaced short palindromic repeats interference sequencing) to systematically identify and characterize Z. mobilis genes that are conditionally essential for aerotolerant or anaerobic growth or are generally essential across both conditions. Comparative genomics revealed that the essentiality of most “generally essential” genes was shared between Z. mobilis and other Alphaproteobacteria, validating Z. mobilis as a reduced genome model. Among conditionally essential genes, we found that the DNA repair gene, recJ, was critical only for aerobic growth but reduced the mutation rate under both conditions. Further, we show that genes encoding the F1FO ATP synthase and Rhodobacter nitrogen fixation (Rnf) respiratory complex are required for the anaerobic growth of Z. mobilis. Combining CRISPRi partial knockdowns with metabolomics and membrane potential measurements, we determined that the ATP synthase generates membrane potential that is consumed by Rnf to power downstream processes. Rnf knockdown strains accumulated isoprenoid biosynthesis intermediates, suggesting a key role for Rnf in powering essential biosynthetic reactions. Our work establishes Z. mobilis as a streamlined model for alphaproteobacterial genetics, has broad implications in bacterial energy coupling, and informs Z. mobilis genome manipulation for optimized production of valuable isoprenoid-based bioproducts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Optical/X-ray/radio view of Abell 1213: A galaxy cluster with anomalous diffuse radio emission

Context. Abell 1213, a low-richness galaxy system, is known to host an anomalous radio halo detected in data of the Very Large Array (VLA). It is an outlier with regard to the relation between the radio halo power and the X-ray luminosity of the parent clusters. Aims. Our aim is to analyze the cluster in the optical, X-ray, and radio bands to characterize the environment of its diffuse radio emission and to shed new light on its nature. Methods. We used optical data from the Sloan Digital Sky Survey to study the internal dynamics of the cluster. We also analyzed archival XMM-Newton X-ray data to unveil the properties of its hot intracluster medium. Finally, we used recent data from the LOw Frequency ARray (LOFAR) at 144 MHz, together with VLA data at 1.4 GHz, to study the spectral behavior of the diffuse radio source. Results. Both our optical and X-ray analysis reveal that this low-mass cluster exhibits disturbed dynamics. In fact, it is composed of several galaxy groups in the peripheral regions and, in particular, in the core, where we find evidence of substructures oriented in the NE–SW direction, with hints of a merger nearly along the line of sight. The analysis of the X-ray emission adds further evidence that the cluster is in an unrelaxed dynamical state. At radio wavelengths, the LOFAR data show that the diffuse emission is ~510 kpc in size. Moreover, there are hints of low-surface-brightness emission permeating the cluster center. Conclusions. The environment of the diffuse radio emission is not what we would expect for a classical halo. The spectral index map of the radio source is compatible with a relic interpretation, possibly due to a merger in the N–S or NE–SW directions, in agreement with the substructures detected through the optical analysis. The fragmented, diffuse radio emissions at the cluster center could be attributed to the surface brightness peaks of a faint central radio halo.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2007

Radio Sources toward Galaxy Clusters at 30 GHz

Extragalactic radio sources are a significant contaminant in cosmic microwave background and Sunyaev-Zel'dovich effect experiments. Deep interferometric observations with the BIMA and OVRO arrays are used to characterize the spatial, spectral, and flux distributions of radio sources toward massive galaxy clusters at 28.5 GHz. We compute counts of millijansky source fluxes from 89 fields centered on known massive galaxy clusters and 8 noncluster fields. We find that source counts in the inner regions of the cluster fields (within 0.5' of the cluster center) are a factor of 8.9 (sup +4.3)(sub -2.8) times higher than counts in the outer regions of the cluster fields (radius greater than 0.5'). Counts in the outer regions of the cluster fields are, in turn, a factor of 3.3 (sup +4.1) (sub -1.8) greater than those in the noncluster fields. Counts in the noncluster fields are consistent with extrapolations from the results of other surveys. We compute the spectral indices of millijansky sources in the cluster fields between 1.4 and 28.5 GHz and find a mean spectral index of alpha = 0.66 with an rms dispersion of 0.36, where flux S proportional to nu(sup -alpha). The distribution is skewed, with a median spectral index of 0.72 and 25th and 75th percentiles of 0.51 and 0.92, respectively. This is steeper than the spectral indices of stronger field sources measured by other surveys.

Coble, K.↗
DOE OSTI2023

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

Catalytic condensers composed of ion gels separating a metal electrode from a platinum-on-carbon active layer were fabricated and characterized to achieve more powerful, high surface area dynamic heterogeneous catalyst surfaces. Ion gels comprised of poly(vinylidene difluoride)/1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide were spin coated as a 3.8 μm film on a Au surface, after which carbon sputtering of a 1.8 nm carbon film and electron-beam evaporation of 2 nm Pt clusters created an active surface exposed to reactant gases. Electronic characterization indicated that most charge condensed within the Pt nanoclusters upon application of a potential bias, with the condenser device achieving a capacitance of ∼20 μF/cm 2 at applied frequencies of up to 120 Hz. The maximum charge of ∼10 14 |e – | cm –2 was condensed under stable device conditions at 200 °C on catalytic films with ∼10 15 sites cm –2 . Grazing incidence infrared spectroscopy measured carbon monoxide adsorption isobars, indicating a change in the CO* binding energy of ∼19 kJ mol –1 over an applied potential bias of only 1.25 V. Condensers were also fabricated on flexible, large area Kapton substrates allowing stacked or tubular form factors that facilitate high volumetric active site densities, ultimately enabling a fast and powerful catalytic condenser that can be fabricated for programmable catalysis applications.

Catalysis↗
DOE OSTI2020

Integrating the Fields of Catalysis: Active Site Engineering in Metal Cluster, Metal Organic Framework and Metal Single Site

Research evolved using nanoparticles synthesized and characterized under reaction conditions opened the door to study all three fields of catalysis: heterogeneous, homogenous, and enzyme. Fundamental studies of catalytic reactions ranging from hydrogenation to understand Fischer-Tropsch synthesis and isomerization ultimately led to the integration of three fields of catalysis. Our recent work on bridging heterogeneous, homogenous, and enzymatic catalysis was present including functionalization of dendrimer encapsulated metal clusters surface for lactonization, active site engineering in metal organic framework catalysts for methanol production and oligomerization, and single site catalyst for hydrogen production. We envision that the combination of active site engineering and unifying fields of catalysis could be applied to solve practical issues of science-based technology and develop new fields useful in energy research.

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

Unique Aluminum Clusters Stabilized by Cation‐Ligand Cooperativity

Abstract Two novel cyclic Al 3 clusters, Li 2 [Al 3 (PR 2 ) 6 ] ⋅ 2(Et 2 O) [R=Ph ( 1 ), Cy ( 2 )] were synthesized through salt metathesis of metastable AlCl ⋅ (Et 2 O) n solutions with LiPR 2 . Both complexes were characterized by single crystal X‐Ray diffraction and their solid state and electronic structures are compared to previously reported cyclic Al 3 clusters. Compounds 1 and 2 were further characterized using density functional theory (DFT) methods to understand the nature of the free electron and the three‐center two‐electron Al−Al bonds. Calculations revealed that both clusters are influenced by pseudo Jahn‐Teller distortion and are likely in equilibrium between two low energy bonding states. The solid‐state structures of 1 and 2 are unique among Al 3 clusters, while the electronic structure is similar to the previously reported [Si t 4 Al 3 ]. In aluminum chemistry, 1 and 2 are rare examples of clusters containing isoelectronic cores in different ligand environments. The effects of the phosphide ligand sphere and strongly coordinated lithium atoms are discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Radio Sources Toward Galaxy Clusters at 30 GHz

Extra-galactic radio sources are a significant contaminant in cosmic microwave background and Sunyaev-Zeldovich effect experiments. Deep interferometric observations with the BIMA and OVRO arrays are used to characterize the spatial, spectral, and flux distributions of radio sources toward massive galaxy clusters at 28.5 GHz. We compute counts of mJy source fluxes from 89 fields centered on known massive galaxy clusters and 8 non-cluster fields. We find that source counts in the inner regions of the cluster fields (within 0.5 arcmin of the cluster center) are a factor of 8.9 (+4.2 to -3.8) times higher than counts in the outer regions of the cluster fields (radius greater than 0.5 arcmin). Counts in the outer regions of the cluster fields are in turn a factor of 3.3 (+4.1 -1.8) greater than those in the noncluster fields. Counts in the non-cluster fields are consistent with extrapolations from the results of other surveys. We compute spectral indices of mJy sources in cluster fields between 1.4 and 28.5 GHz and find a mean spectral index of al[ja = 0.66 with an rms dispersion of 0.36, where flux S varies as upsilon(sup -alpha). The distribution is skewed, with a median spectral index of 0.72 and 25th and 75th percentiles of 0.51 and 0.92, respectively. This is steeper than the spectral indices of stronger field sources measured by other surveys.

Coble, K.↗
NASA NTRS2006

Radio Point Sources Toward Galaxy Clusters at 30 GHz

Extra-galactic point sources are a significant contaminant in cosmic microwave background and Sunyaev-Zel'dovich effect experiments. Deep interferometric observations with the BIMA and OVRO arrays are used to characterize the spatial, spectral, and flux distributions of radio point sources toward galaxy clusters at 28.5 GHz. We compute counts of mJy point source fluxes from 90 fields centered on known massive galaxy clusters and 8 non-cluster fields. Counts in the non-cluster fields are consistent with extrapolations from the results of other surveys. We also compute counts towards clusters as a function of luminosity in three redshift bins out to z = 1.0 and see no clear evidence for evolution with redshift. We compute spectral indices of mJy sources in cluster fields between 1.4 and 28.5 GHz. The distribution is skewed, with a median spectral index of 0.76 and 25th and 75th percentiles of 0.55 and 0.95, respectively. This is steeper than the spectral indices of brighter field point sources measured by other surveys.

Coble, K.↗
NASA NTRS1976

Encounters of spherical galaxies. I - Galaxy models with one stellar population. II - Galaxy models with two stellar populations

Close encounters between two spherical galaxies of equal size and consisting of only one stellar population are calculated using models of elliptical galaxies constructed according to King's (1966) method. The mass loss and the change in internal energy are computed under the assumption that the stars do not change their velocity or density distributions during the encounters. The results for a specific case are compared with the calculations of Gallagher and Ostriker (1972), who employed the observed brightness distribution and the derived density distribution of the E1 galaxy NGC 3379. For models with one stellar population, the results suggest that the radius of a galactic halo would have to be at least 200 kpc for appreciable mass loss to occur over the history of a galaxy in a rich cluster. The calculations are then extended to include a halo population characterized by a high central velocity dispersion. In this case, it is found that the halo population of sufficiently large galaxies can be dispersed without appreciably affecting the main population. It is suggested that the missing mass of many clusters of galaxies may be located in an intergalactic sea of faint stars making up an envelope for the centrally located gE galaxies.

Biermann, P.↗
DOE OSTI2020

Reactivity, Mechanism, and Assembly of the Alternative Nitrogenases

Biological nitrogen fixation is catalyzed by the enzyme nitrogenase, which facilitates the cleavage of the relatively inert triple bond of N 2 . Nitrogenase is most commonly associated with the molybdenum–iron cofactor called FeMoco or the M-cluster, and it has been the subject of extensive structural and spectroscopic characterization over the past 60 years. In the late 1980s and early 1990s, two “alternative nitrogenase” systems were discovered, isolated, and found to incorporate V or Fe in place of Mo. These systems are regulated by separate gene clusters; however, there is a high degree of structural and functional similarity between each nitrogenase. Limited studies with the V- and Fe-nitrogenases initially demonstrated that these enzymes were analogously active as the Mo-nitrogenase, but more recent investigations have found capabilities that are unique to the alternative systems. In this review, we will discuss the reactivity, biosynthetic, and mechanistic proposals for the alternative nitrogenases as well as their electronic and structural properties in comparison to the well-characterized Mo-dependent system. Studies over the past 10 years have been particularly fruitful, though key aspects about V- and Fe-nitrogenases remain unexplored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Deterministic Multivariate Clustering Method for Drive Cycle Generation from In-Use Vehicle Data

Accurately characterizing vehicle drive cycles plays a fundamental role in assessing the performance of new vehicle technologies. Repeatable, short duration representative drive cycles facilitate more informed decision making, resulting in improved test procedures and more successful vehicle designs. With continued growth in the deployment of onboard telematics systems employing global positioning systems (GPS), large scale, low cost collection of real-world vehicle drive cycle data has become a reality. As a result of these technological advances, researchers, designers, and engineers are no longer constrained by lack of operating data when developing and optimizing technology, but rather by resources available for testing and simulation. Experimental testing is expensive and time consuming, therefore the need exists for a fast and accurate means of generating representative cycles from large volumes of real-world driving data. This paper explores the development and initial validation of a method of generating representative drive cycles from large collections of real-world vehicle data using a deterministic multivariate clustering approach. Starting with theory and diving into the methodology behind representative cycle generation, the paper aims to also present graphical and tabular results of initial validation via vehicle simulation and chassis dynamometer testing. Additional topics for further research and areas for ongoing development will also be presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Data used in Wainwright, H.M. et al. 2021, “Watershed zonation through hillslope clustering for tractably quantifying above- and belowground watershed heterogeneity and functions”

This data package contains spatial data layers and processing scripts used in Wainwright, H.M. et al. 2021, “Watershed zonation approach for tractably quantifying above-and- belowground watershed heterogeneity and functions”. The purpose of the data and paper is to develop a watershed zonation approach for characterizing watershed organization and function in a tractable manner by applying clustering methods to multiple spatial data layers. The data package contains the geotiff files of spatial data layers, and the processed data values corresponding to the figures in the paper. The Data_description file describe each file in details. The spatial data sets (geotiff) are included in the zip files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Direct Experimental Observation of the Tetrabromine Cluster Br 4 by Synchrotron Photoionization Mass Spectrometry

We present a first spectroscopic characterization of the homoatomic polyhalogen tetrabromine, Br 4 , in the gas phase. Photolysis of CHBr 3 at 248 nm is used to generate atomic bromine radicals in a flow tube reactor. Resulting combination products are detected by photoionization mass spectrometry at the Advanced Light Source of the Lawrence Berkeley National Laboratory. Interpretation of the experimental mass spectra is informed by calculated adiabatic ionization energies carried out at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ//cam-B3LYP/6-311++g** levels of theory. Tunable VUV synchrotron radiation enables the collection of the mass-selected photoionization spectra by which Br 4 is assigned using Franck-Condon simulations of a Br 2 dimer with a stretched tetrahedral geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

The Athena/X-IFU, from Detector Development to Scientific Feasibility Studies via Simulations

The investigation of the physical hot and energetic phenomena in the Universe will further improve our understanding of the assembly of the largest structures and massive halos of galaxies, and of the role of black holes in shaping the Universe as we see it. Spatially resolved X-ray high-resolution spectroscopy will be a crucial tool to achieve these scientific goals. The X-IFU instrument onboard the Athena observatory will provide us with these capabilities through the use of arrays of Transition edge microcalorimeters detectors. These superconducting devices will deliver the required exquisite spectral resolution needed to achieve the core science objectives, such as the characterization of turbulence and bulk motions in the hot gaseous atmospheres of groups and clusters of galaxies in order to unveil the process of large scale structures assembly. I will present the Transition Edge Sensors principle, the status of the instrumental development for the X-IFU instrument, and discuss their performance in view of the scientific objectives of the Athena mission. I will further present the case of a feasibility study and optimisation of the observing strategy for the characterization of the internal dynamics of the intra-cluster medium, through the use of mock simulations of observations with the X-IFU instrument.

Sophie Beaumont↗
DOE OSTI2022

Synthesis and structural properties of a 2D Zn( II ) dodecahydroxy- closo -dodecaborate coordination polymer

Here, in this work, we discuss the synthesis and characterization of a 2D coordination polymer composed of a dianionic perhydroxylated boron cluster, [B 12 (OH) 12 2– ], coordinated to Zn( II )—the first example of a transition metal-coordinated [B 12 (OH) 12 ] 2– compound. This material was synthesized via cation exchange from the starting cesium salt and then subjected to rigorous characterization prior to and after thermal activation. Numerous techniques, including XRD, FTIR, SEM, TGA, and solid-state NMR revealed a 2D coordination polymer composed of sheets of Zn( II ) ions intercalated between planes of boron clusters. The as-synthesized material was then evacuated of solvent via thermal treatment, and atomic-level changes from this transformation were elucidated through a combination of 1D and 2D solid-state NMR analyses of 11 B and 1 H nuclei, suggesting the full removal of coordinated solvent molecules. Evidence also suggested that [B 12 (OH) 12 2– ] can adjust its coordination to Zn( II ) in the solid-state through hemilability of its numerous –OH ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗