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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

ALMA Observations of Molecular Complexity in the Large Magellanic Cloud: Probing the Star-forming Region N 160

Hot molecular cores represent one of the earliest stages of high mass star formation, yet the number of known extragalactic hot cores is currently very small (six). A typical Galactic hot core found around a forming massive star is small, dense, hot, and it is rich in complex organic molecules (COMs; six or more atoms including carbon). In this presentation, we report the results of 1.2 mm continuum and molecular line single-pointing observations with the Atacama Large Millimeter/submillimeter Array (ALMA) of the field in the Large Magellanic Cloud (LMC) we dubbed N160A–mm. The goal of our study is to investigate the chemical complexity in this region and search for hot cores. The LMC is an ideal location for studying hot core chemistry in an environment distinctly different from the Milky Way due to its lower metallicity and strong UV radiation. N160A–mm is located in the star-forming region N160 south of 30 Doradus. It hosts two dominant young stellar objects and water (H2O), methanol (CH3OH), and hydroxyl (OH) masers, indicating ongoing star formation. We detect six 1.2 mm continuum sources, five of which are associated with the CH3OH emission peaks and/or extended emission. Methyl cyanide (CH3CN), another COM, is found towards the brightest continuum source in N160A–mm (N160A–mm A), and smaller molecules typically associated with Galactic hot cores (e.g., SO2, SO) are detected in four sources. Using spectral modeling, we estimate the rotational temperatures and column densities of the continuum sources. Based on the derived temperature of above 100 K, we identify N160–mm A as a hot core candidate. Most of the sources in N160A–mm exhibit a complex kinematic structure, providing evidence for large scale motions in the region (e.g., outflows, rotation). We compare the molecular abundances measured for N160-mm A to those found in Galactic hot cores and other LMC hot cores to investigate the impact of the environment on hot core chemistry.

Amanda Broadmeadow↗
NASA NTRSDate not supplied

Approaching Complex Societal Problems Tied to Aviation

From climate change to health inequity, humankind faces complex societal challenges that aviation can both exacerbate and help to alleviate. In this paper we describe our approach to identifying and approaching complex societal challenges with existing or potential ties to aviation as part of the NASA Convergent Aeronautics Solutions (CAS) project. We detail three example challenges that we have done preliminary work on: enabling access to healthcare, supporting resilient rural communities, and ensuring supply chain wellness. Our approach to understanding and addressing such challenges involves iterative human-centered, systems-oriented, and futures-based design. We provide a discussion of cross-cutting characteristics of complex societal challenges that appear fruitful for aviation to address and detail the lessons we have learned thus far in approaching such challenges.

Elizabeth F. Rieken↗
NASA NTRSDate not supplied

Lithological Diversity of a C-Complex Asteroid Recorded in LON 94101

CMs are the most common carbonaceous chondrite type, providing a wealth of information about the formation and aqueous alteration of primitive asteroids. Owing to their brecciated nature and possible rubble pile heritage, CMs host many lithologies. Indeed, recent results from Hayabusa2 and OSIRIS-REx have revealed a plethora of boulder types on the surface of C-complex asteroids, from which most carbonaceous chondrites are likely derived, attesting to the complex history individual asteroids have experienced. Deciphering the relationships between lithologies, particularly when drawing upon multiple meteorites remains challenging, as C-complex asteroids are very common, and multiple asteroids could be providing similar materials.

R Findlay↗
NASA NTRSDate not supplied

Benchmarking Computational Tools for Calling SNPs and Indels in Complex Microbial Populations

The NASA BioNutrients missions seek to understand the suitability of microorganisms for bioproduction during space flight. One topic of interest is the stability of microbial genomes during long-term ambient storage and subsequent rehydration and growth. To address these questions, samples from 8 species were flown to ISS for 5 years of desiccated storage at ambient temperature (Stasis Packs) and 2 species were packaged along with powdered media inside a bioreactor system to allow hydration and growth in microgravity (Production Packs). For both systems, Whole Genome Sequencing (WGS) of the DNA extracted from the returned samples and paired ground controls will be conducted to identify changes in genome stability due to time, storage conditions and growth in space. Across the technical replicates, ground controls, 10 timepoints, and multiple experimental conditions, ~300 samples have been selected for initial analysis with WGS sequencing to 100x coverage. A flexible and resource efficient mutation calling pipeline is needed to process this large dataset and allow for comparisons between species. Many bioinformatics tools for calling Indels and Single Nucleotide Variants (SNVs) are designed for use with pure isolates, where true variations from the reference genome are expected to dominate the reads aligning to the location of mutation. In contrast, DNA from the Stasis Pack (SP) samples was collected directly after recovery from desiccated storage and the Production Pack (PP) samples were collected after fermentation. In this context, reads with mutations are expected to be less frequent than reads that align with the reference genome, as each sample will include multiple lines of cells. Thus, BioNutrients samples are expected to be similar to samples from cancer cell or “pooled” sequencing approaches. In preparation for the analysis of the BioNutrients samples, we have tested three mutation calling tools (GATK for Microbes, BreSeq and DiscoSNP) designed for complex samples. A challenge of validating mutation identification pipelines is a lack of “Ground Truth” datasets, especially for complex samples. To compare these three tools, we sought to identify mutations in pre-existing WGS data collected from populations of Chlamydomonas reinhardtii that were exposed to UV mutagenesis and growth in LEO as part of the Space Algae-1 mission. Here we present a summary of these tools against the analysis originally conducted using the CRISP tool. Critical metrics are compared such as runtime, the number of SNPs, the number and size of Indels, and patterns of transversion and transitions identified by each tool are reported. By sharing these benchmarking results collected in support of the BioNutrients mission, we aim to guide others seeking to identify SNVs in similarly complex microbial samples.

Biology↗
DOE OSTI2017

Catalytic hydrogenation using complexes of base metals with tridentate ligands

Complexes of cobalt and nickel with tridentate ligand PNHP.sup.R are effective for hydrogenation of unsaturated compounds. Cobalt complex [(PNHP.sup.Cy)Co(CH.sub.2SiMe.sub.3)]BAr.sup.F.sub.4 (PNHP.sup.Cy=bis[2-(dicyclohexylphosphino)ethyl]amine, BAr.sup.F.sub.4=B(3,5-(CF.sub.3).sub.2C.sub.6H.sub.3).sub.4)) was prepared and used with hydrogen for hydrogenation of alkenes, aldehydes, ketones, and imines under mild conditions (25-60.degree. C., 1-4 atm H.sub.2). Nickel complex [(PNHP.sup.Cy)Ni(H)]BPh.sub.4 was used for hydrogenation of styrene and 1-octene under mild conditions. (PNP.sup.Cy)Ni(H) was used for hydrogenating alkenes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Computational Complexity of Multidimensional Persistence

We present findings on the computational complexity of computing multidimensional persistent homology. We first show that the worst-case computational complexity of multidimensional persistence is exponential. We then present an algorithm for computing multidimensional persistence which extends the algorithm given by Zomorodian and Carlsson for computing one-dimensional persistence. The computational complexity of our algorithm is polynomial in the size of the persistence module and exponential in the persistence dimension.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Salen complexes with dianionic counterions

The present invention describes metal salen complexes having dianionic counterions. Such complexes can be readily precipitated and provide an economical method for the purification and isolation of the complexes, and are useful to prepare novel polymer compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polydentate ligands and their complexes for molecular catalysis

Embodiments of the present disclosure relate generally to novel achiral and chiral sulfur-, nitrogen- and phosphorus-containing ligands, designated as NNS-type, P(O)NS-type, PNS-type, SNNS-type, SNNP(O)-type, or SNNP-type polydentate ligands and transition metal complexes of these ligands, including iridium complexes having PNS-type and NNS-type ligands. The catalysts derived from these ligands and transition metal complexes may be used in a wide range of catalytic reactions, including hydrogenation and transfer hydrogenation of unsaturated organic compounds, dehydrogenation of alcohols and boranes, various dehydrogenative couplings, chemoselective hydrogenation of α,β-unsaturated alcohols, and other catalytic transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fifth-degree elastic energy for predictive continuum stress-strain relations and elastic instabilities under large strain and complex loading in silicon

Materials under complex loading develop large strains and often phase transformation via an elastic instability, as observed in both simple and complex systems. Here, we represent a material (exemplified for Si I) under large Lagrangian strains within a continuum description by a 5th-order elastic energy found by minimizing error relative to density functional theory (DFT) results. The Cauchy stress—Lagrangian strain curves for arbitrary complex loadings are in excellent correspondence with DFT results, including the elastic instability driving the Si I → II phase transformation (PT) and the shear instabilities. PT conditions for Si I → II under action of cubic axial stresses are linear in Cauchy stresses in agreement with DFT predictions. Such continuum elastic energy permits study of elastic instabilities and orientational dependence leading to different PTs, slip, twinning, or fracture, providing a fundamental basis for continuum physics simulations of crystal behavior under extreme loading.

Levitas, Valery↗
DOE OSTI2021

Nuclear Materials Process Modeling at the Y-12 National Security Complex

The Y-12 National Security Complex (Y-12) has implemented process modeling for various accountable nuclear materials operations that are performed throughout the plant. Using a discrete, event-based dynamic simulation program, key nuclear material streams are modeled, allowing Y-12 to effectively manage numerous points of interest within the plant’s production operations. Integration of the various material processes into a single, interdependent supply and demand model is one of the ongoing focuses within Y-12’s process modeling effort. The primary purpose of using dynamic simulation modeling is to allow for analysis of the nuclear materials inventories and forecasted supplies based on future demands. Analysis of these inventories includes capacity evaluation, bottleneck mitigation, and assessments of individual pieces of equipment to inform future facility investment decisions and associated project schedules. Modeling of the nuclear materials processes throughout the complex also allows for incorporation of changes relevant to production capabilities such as the upcoming transition of specific operations to the new Uranium Processing Facility. Prior to implementation of process modeling, Y-12 forecasted supply and demand of accountable nuclear materials streams using Microsoft Excel. With deterministic models such as Microsoft Excel, the annual forecasts, generated within data input condition parameters, can only provide a fixed point of data. Fixed data cannot simulate integrated material streams and account for the possibility of occurrences and other changes that dynamic simulations take into consideration. Y-12’s dynamic process modeling allows integrated simulations of multiple accountable nuclear materials processes, including supply and demand forecasting and analysis, and is a coordinated effort involving many steps of verification and validation (V&V), site briefings, testing, reporting, data mining, planning, and documentation that spans various programs throughout the Y-12 complex.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Processing of perovskite films using inks with complexing agents

A method can comprise providing an ink comprising reactants, a complexing agent, and a solvent, depositing the ink onto a substrate to form a wet film, drying the wet film to form a precursor layer, and annealing the precursor layer to form a perovskite film. The reactants can comprise a first and a second cation, a first metal, and a first and a second anion, wherein the first and second cations are different from each other, and the first and second anions are different from each other. The complexing agent can comprise a heterocyclic donor material. The perovskite film can comprise a mixed-cation mixed-halide perovskite material, and less than 5% by mass of the complexing agent. The perovskite film can also be formed using a one-step process.

Bailie, Colin David↗
DOE OSTI2022

Au(III) complexes for [18F] Trifluoromethylation and methods for producing the same

Au(III) complexes for [18F] trifluoromethylation and methods for producing the same are disclosed. A gold complex comprises Au(CF3)2LR, wherein L comprises a solubility supporting ligand and R comprises an organic substituent. The Au(III) complex can be used to prepare a positron emitting isotope that can be used as tracers for positron emitting tomography (PET) scans.

Toste, F. Dean↗
DOE OSTI2023

Metal complexes and methods of making the same

Disclosed herein are embodiments of metal complexes and methods of making the same. The disclosed method embodiments provide a one-step approach to making metal complexes, such as complexes comprising lanthanide metals, rare earth metals, transition metals, main group metals, and/or actinide metals that can be used various applications, such as in separations technology, catalysis (e.g., catalysts for pharmaceutical synthesis and/or catalysts for biomass conversion), nuclear chemistry, LED phosphors, scintillator materials, magnetic materials, and nuclear fuels.

Kiplinger, Jaqueline↗
DOE OSTI2020

The Challenge of Achieving Site Closure of a Complex Groundwater Plume - 20531

Over the last three decades, DOE has made substantial progress in nearly every area of nuclear waste cleanup and has closed and transitioned 91 of the 107 sites in the EM complex. Several of the remaining groundwater plumes at Hanford, Los Alamos, Paducah, Oak Ridge, and Savannah River are complex and tend to have unique site or contaminant characteristics which provide an almost impossible challenge to remediate to regulatory levels. As a result, these complex sites will require a large investment to remediate. In order for DOE to achieve regulatory closure, a technically sound case must be developed and presented to regulators and stakeholders that clearly demonstrates that remedial goals have been or will be irreversibly achieved or that there is an alternate acceptable end-state. Five lines of evidence are required: - A conceptual site model that is as complete as possible, with the knowledge that it may continue to evolve with time; - Demonstration that trends in contaminant concentrations, or flux, versus time indicate that remedial goals will be achieved on schedule or within a reasonable time thereafter and that trends that deviate from this path are explainable by the conceptual model; - Demonstration that remobilization of attenuated contaminants is unlikely to occur in the future; - Explicit consideration of remedial contingencies, should deviations in the path toward remedial goals occur; - Development of an effective long-term monitoring plan to detect any conditions that might alter the path toward remedial goals. SRS has made significant progress in the remediation of contamination associated with the F-area and H-Area Seepage Basins, and it is currently developing a strategic closure path that addresses each of these lines of evidence and identifies both basic and applied scientific issues that will need to be addressed in order to obtain regulatory closure. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Surface complexation model of rare earth element adsorption onto bacterial surfaces with lanthanide binding tags

© 2019 Elsevier Ltd Lanthanide binding tags (LBTs) have been engineered onto the cell surface of E. coli to enhance biosorption and recovery of rare earth elements (REEs). The protonation behavior of the bacterial surfaces before and after LBT-display was compared by modeling acid-base titration data. A multiple discrete site, constant capacitance surface complexation model was constructed to examine rare earth (Tb) binding to cell surface functional groups, comparing wild type and LBT-engineered surfaces. Our acid-base titrations show similar pKa values between the two strains, suggesting induction of LBTs does not significantly alter cell surface protonation behavior. Tb sorption onto the wild type cell surface can be captured by a one-site carboxyl model. The LBT strain exhibited a higher metal loading that can be explained by the increase of sorption sites in the form of lanthanide binding tags. Furthermore, carboxyl site concentrations between wild type and LBT-induced cells were statistically indistinguishable. We thus attribute the engineered strains’ increase in Tb adsorption capacity and affinity to the addition of lanthanide binding tags to the cell surface. The Tb stability constant with the LBT site is two orders of magnitude higher than that with the carboxyl functional group. As a result, at low metal loading <10 μM, the Tb binding to the cell surface of the LBT-strain is controlled by the presence of high-affinity, but lower capacity, LBT sites. At higher metal loadings >10 μM, a more abundant but low affinity functional group becomes the main source of adsorption that results in an overall higher sorption capacity. This work demonstrates how surface complexation modeling can be implemented for bacterial surfaces engineered with a known protein tag to optimize REE recovery from fluids with variable pH and metal loadings.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Selectivity of tris complexation for Ni(II), Co(II), and Fe(II) and its effect on carbonate precipitation under alkaline conditions

Simultaneous critical element recovery and ex-situ carbon mineralization of low-grade ultramafic deposits have garnered increasing interest. Understanding the selectivity of metal complexing organic ligands for various divalent metals present in ultramafic rocks during carbonate mineralization is required to optimize this process. Here we evaluate 2-amino-2-(hydroxymethyl)-1,3-propanediol (i.e., Tris) as a model for bidentate ligands that bind divalent metals with both amine and alcohol groups in alkaline conditions (pH 8–10.5) at 25 °C and 80 °C in carbonate-buffered solutions. Protonated Tris forms a stronger complex with metal ions and is selective for trace metals with Ni(II) > Co(II) > Fe(II) during carbonate precipitation, with the rates decreasing but selectivity increasing at lower temperature and lower pH. At 25 °C, metastable amorphous hydrated carbonates form, regardless of the amount of Tris present or pH values. At 80 °C and pH 8, the Co and Fe carbonates that form are a mixture of rosasite-group minerals (Co 2 CO 3 (OH) 2 (H 2 O) and Fe 2 CO 3 (OH) 2 ) and pure carbonates (sphaerocobaltite: CoCO 3 and siderite: FeCO 3 ), with the latter more stabilized with increasing Tris concentration. In mixed metal solutions without Tris at 25 °C where Fe:Ni or Fe:Co is 2:1, Fe increases the rates of Ni or Co carbonate precipitation. However, with increasing Tris concentration the presence of Ni or Co inhibits Fe carbonate precipitation. At 80 °C without Tris, Ni or Co substitute into the iron chukanovite (Fe 2 CO 3 (OH) 2 ) lattice, increasing Ni or Co carbonate precipitation rates. Increasing Tris concentration only slightly inhibits Fe and Co precipitation, but slows Ni precipitation up to 10 times, with Fe progressively partitioning into more pure carbonate phases with distinct crystalline morphologies. These findings suggest bidentate amine-bearing ligands may be effective at Ni and Co recovery during carbon mineralization of Fe-bearing ultramafic deposits at relatively low temperatures and slightly alkaline pH.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

From high-entropy ceramics to compositionally complex ceramics and beyond

Over the past decade, the field of high-entropy ceramics (HECs) has expanded rapidly to encompass a broad range of oxides, borides, silicides, and other ceramic solid solutions. In 2020, we proposed extending HECs to compositionally complex ceramics (CCCs), where non-equimolar compositions and the presence of long- or short-range order, although reducing configurational entropy, create new opportunities to tailor and enhance properties, often surpassing those of higher-entropy counterparts. Along these lines, several fundamental scientific questions arise. Is the entropy in HECs truly high? Is maximizing entropy always desirable? In this perspective article, I revisit key concepts and terminologies and highlight emerging directions, including dual-phase CCCs, ultrahigh-entropy phases, and novel processing routes such as ultrafast reactive sintering. I propose that exploring compositional complexity across vast non-equimolar spaces, together with exploiting correlated disorder (coupled chemical and structural short-range order), represents a transformative strategy for designing ceramics with superior performance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Type III-A CRISPR-Cas Csm Complexes: Assembly, Periodic RNA Cleavage, DNase Activity Regulation, and Autoimmunity

Type ΙΙΙ CRISPR-Cas systems provide robust immunity against foreign RNA and DNA by sequence-specific RNase and target RNA-activated sequence-nonspecific DNase and RNase activities. We report on cryo-EM structures of Thermococcus onnurineus Csm crRNA binary, Csm crRNA -target RNA and Csm crRNA -target RNA anti-tag ternary complexes in the 3.1 Å range. The topological features of the crRNA 5'-repeat tag explains the 5'-ruler mechanism for defining target cleavage sites, with accessibility of positions -2 to -5 within the 5'-repeat serving as sensors for avoidance of autoimmunity. The Csm3 thumb elements introduce periodic kinks in the crRNA-target RNA duplex, facilitating cleavage of the target RNA with 6-nt periodicity. Key Glu residues within a Csm1 loop segment of Csm crRNA adopt a proposed autoinhibitory conformation suggestive of DNase activity regulation. Finally, these structural findings, complemented by mutational studies of key intermolecular contacts, provide insights into Csm crRNA complex assembly, mechanisms underlying RNA targeting and site-specific periodic cleavage, regulation of DNase cleavage activity, and autoimmunity suppression.

59 BASIC BIOLOGICAL SCIENCES↗

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