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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-Dependent Enzymes Revealed by Human Pyruvate Dehydrogenase

Thiamin pyrophosphate (TPP), the biologically active form of vitamin BI, is a cofactor of enzymes catalyzing reactions involving the cleavage of a carbon-carbon bond adjacent to an oxo group. TPP-dependent enzymes show a common mechanism of TPP activation by: (1) forming the ionic N-H...O(sup -) hydrogen bonding between the N1' atom of the aminopirymidine ring of the coenzyme and intrinsic gamma-carboxylate group of glutamate and (2) imposing an "active" V-conformation that brings the N4' atom of the aminopirymidine to the distance required for the intramolecular C-H.. .N hydrogen bonding with the thiazolium C2 atom. Within these two hydrogen bonds that rapidly exchange protons, protonation of the N1' atom is strictly coordinated with the deprotonation of the 4' -amino group and eventually abstraction of the proton from C2. The human pyruvate dehydrogenase Elp, component of human pyruvate dehydrogenase complex, catalyzes the irreversible decarboxylation of the pyruvate followed by the reductive acetylation of the lipoyl group of dihydrolipoyl acyltransferase. Elp is alpha(sub 2)beta(sub2)-heterotetrameric with a molecular mass of I54 kDa, which has two catalytic sites, each providing TPP and magnesium ion as cofactors and each formed on the interface between the PP and PYR domains. The dynamic nonequivalence of two otherwise chemically equivalent catalytic sites has been observed and the flip-flop mechanism was suggested, according to which two active sites affect each other and in which different steps of the catalytic reaction are performed in each of the sites at any given moment. Based on specific futures of human pyruvate dehydrogenase including rigid and flexible connections between domains that bind the cofactor we propose a mechanistic model for the flip-flop action of this enzyme. We postulate that the dynamic protein environment drives the exchange of tautomers in the 4' -aminopyrimidine ring of the cofactor through a concerted shuttl-like motion of tightly connected domains. The dynamic exchange of those tautomers, in turns, is required during the reactions of pyruvate decarboxylation and reductive acetylation of lipoamide. Thus the shuttle-like motion of the domains is coordinated with the reactions of decarboxylation and acetylation, which are carried out in each of the cofactor sites resulting in a flip-flop action of the enzyme. The structure-derived mechanism of action of human pyruvate dehydrogenase may be likely common for other TPP-dependent enzymes.

Dominiak, Paulina↗
NASA NTRS2019

Bringing Analysis Closer to Data: Developing a Visualization Tool for L2 Earth Science Satellite Data

Earth Science satellite missions provide a unique opportunity for scientists to visualize complex and multifaceted observations projected geospatially across maps of the Earth. While visualization tools can help scientists comprehend, analyze, and share data, visualizing Level-2 Earth Sciences data poses its own specific set of challenges. Since the geospatial information in Level-2 data files is stored as independent variables, the plotting process involves matching dimensional information from latitude and longitude with a desired variable. Variables are stored in different ways across various Earth Science data file formats, which complicates the process of extracting data and plotting variables from a given file without requiring extensive user input and prerequisite familiarity with the file type variable structure. In coordination with NASA’s Goddard Earth Sciences Data Information Services Center (GES DISC), the team developed a Level-2 Earth Science data visualization tool that aims to address some of the complexities associated with plotting Level-2 data. This tool offers command-line and user interface support for file and variable selection to accommodate varying use cases and degrees of user familiarity with the structure of a given file. The visualization tool is written in Python 3 and utilizes a modular approach to facilitate continued expansion and reuse. In addressing some common complications involved in plotting Level-2 Earth Sciences data, the tool aims to help to link the process of analysis more directly with data acquisition and visualization, bringing analysis closer to data across levels of processing.

Li, Angela W.↗
DOE OSTI2024

Engineering Active Sites of Metal/Metal Oxide Catalysts by Oxide Ligand Overlayers

Abstract Engineering sites of supported metal catalysts is essential to enhancing activity and selectivity. Such enhancement is typically achieved by particle size modification, surface alloying, or attaching molecular ligands. Yet, control strategies for complex, multifunctional molecules and catalysts, where selectivity is crucial, are lacking. Here, we demonstrate that submonolayer WO x with tunable coverage preferentially decorates well‐coordinated Pt terrace sites as a stable ligand. By combining experimental kinetics with probe molecules, in situ spectroscopies, and first‐principles modeling, we show that the WO x coverage on Pt modifies the metal‐to‐acid site balance while retaining the acid strength intact and results in optimal reactivity for metal‐acid catalyzed reactions at a specific metal, size, and support‐dependent WO x coverage. The oxide can also alter the reactant adsorption mode, reversing selectivity and pathways from terrace‐ to step‐dominated, as evidenced in furfural decarbonylation and hydrogenation. The insights open avenues for improving metal/metal oxide catalysts beyond the specific system.

Zhou, Jiahua↗
DOE OSTI2025

Elucidating the Role of Hydrogen at c‐In 2 O 3 /a‐In 2 O 3− x Interface

Ab initio molecular dynamics simulations and hybrid functional electronic structure calculations are employed to determine the formation, the structural and electronic properties, and the dynamics of covalent (In—OH) and ionic (In—H—In) hydrogen defects at crystalline-In 2 O 3 /amorphous-In 2 O 3−x interface. This comprehensive computational study considers (i) various interstitial and substitutional hydrogen site locations within the crystalline, amorphous, and interfacial regions; (ii) several oxygen-to-hydrogen ratios; and (iii) possible defect charged states. The results reveal hydrogen's inability to fully passivate the undercoordinated under-shared in atoms in amorphous highly substoichiometric oxide, giving rise to the formation of deep electron traps even in net-charge neutral structures. These trap defects are found to be sensitive to photoexcitation, in contrast to In—OH with H's electronic states located below the valence band and to In—H—In, where H is found to maintain its charge state upon illumination. Nevertheless, H plays a critical role in photoinduced conductivity and its relaxation by promoting In—O coordination transformations at the interfacial region, including deterioration of the crystalline layer. Finally, the results help identify mobile H species and metastable H defect complexes (such as In—H—H—In, In—OH–H—In, and In—OH–O—In) that are responsible for long relaxation times of the conductivity decay.

H defects↗
DOE OSTI2023

An extensible vector toolkit and parts library for advanced engineering of plant genomes

Abstract Plant biotechnology is rife with new advances in transformation and genome engineering techniques. A common requirement for delivery and coordinated expression in plant cells, however, places the design and assembly of transformation constructs at a crucial juncture as desired reagent suites grow more complex. Modular cloning principles have simplified some aspects of vector design, yet many important components remain unavailable or poorly adapted for rapid implementation in biotechnology research. Here, we describe a universal Golden Gate cloning toolkit for vector construction. The toolkit chassis is compatible with the widely accepted Phytobrick standard for genetic parts, and supports assembly of arbitrarily complex T‐DNAs through improved capacity, positional flexibility, and extensibility in comparison to extant kits. We also provision a substantial library of newly adapted Phytobricks, including regulatory elements for monocot and dicot gene expression, and coding sequences for genes of interest such as reporters, developmental regulators, and site‐specific recombinases. Finally, we use a series of dual‐luciferase assays to measure contributions to expression from promoters, terminators, and from cross‐cassette interactions attributable to enhancer elements in certain promoters. Taken together, these publicly available cloning resources can greatly accelerate the testing and deployment of new tools for plant engineering.

42 ENGINEERING↗
DOE OSTI2023

Structural basis of DNA binding by the WhiB-like transcription factor WhiB3 in Mycobacterium tuberculosis

Mycobacterium tuberculosis (Mtb) WhiB3 is an iron–sulfur cluster-containing transcription factor belonging to a subclass of the WhiB-Like (Wbl) family that is widely distributed in the phylum Actinobacteria. WhiB3 plays a crucial role in the survival and pathogenesis of Mtb. It binds to the conserved region 4 of the principal sigma factor (σ A 4 ) in the RNA polymerase holoenzyme to regulate gene expression like other known Wbl proteins in Mtb. However, the structural basis of how WhiB3 coordinates with σ A 4 to bind DNA and regulate transcription is unclear. Here we determined crystal structures of the WhiB3:σ A 4 complex without and with DNA at 1.5 Å and 2.45 Å, respectively, to elucidate how WhiB3 interacts with DNA to regulate gene expression. These structures reveal that the WhiB3:σ A 4 complex shares a molecular interface similar to other structurally characterized Wbl proteins and also possesses a subclass-specific Arg-rich DNA-binding motif. We demonstrate that this newly defined Arg-rich motif is required for WhiB3 binding to DNA in vitro and transcriptional regulation in Mycobacterium smegmatis. Together, our study provides empirical evidence of how WhiB3 regulates gene expression in Mtb by partnering with σ A 4 and engaging with DNA via the subclass-specific structural motif, distinct from the modes of DNA interaction by WhiB1 and WhiB7.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Ligand-Functionalized Polymer Membranes for Selective Ion Separations

Selective ion separations are central to technologies spanning water purification, resource recovery, and clean energy. Conventional polymer membranes, which rely on steric hindrance or Donnan exclusion, struggle to discriminate between chemically similar ions in high-ionic-strength environments. Ligand-functionalized membranes offer a transformative strategy by embedding molecular recognition directly into polymer matrices, enabling selective complexation and transport. Here, this Viewpoint highlights the structure–function relationships underlying ligand-mediated ion separation, emphasizing the interplay of dehydration penalties, ligand coordination, and nanoscale confinement. We discuss design principles, denticity, donor identity, rigidity, and spatial organization, alongside the permeability–selectivity trade-off, multicomponent effects, and stability challenges. Finally, we outline emerging strategies, from bioinspired ligands to computationally guided design, that chart a path toward next-generation membranes for precise and energy-efficient ion separations.

ions↗
DOE OSTI2025

Room temperature crystal field splitting of curium resolved by circularly polarized luminescence spectroscopy

Coordination of Cm(III) with a chiral decadentate ligand N,N,N',N'-tetrakis[(6-carboxypyridin-2-yl)methyl]-1,2-diaminocyclohexane (tpadac) generated complexes with strong luminescence allowing for the unprecedented measurement of well-resolved Cm(III) circularly polarized luminescence spectra. Quantitative resolution of the electronic structure of the [Cm(tpadac)][K] complexes was achieved at room temperature, highlighting the strength of the combination of luminescence and circularly polarized luminescence spectroscopies to unravel the fundamental electronic structure of Cm(III). These results are a clear demonstration that these spectroscopies are powerful yet simple tools for the fundamental understanding of electronic structure, which opens the door to future investigations of other Cm(III) complexes in geometries relevant to nuclear applications, and even other 5f-elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Influence of Heat Treatments in H 2 and Ar on the E 1 center in β -Gs 2 O 3

In this report the influence of heat treating n-type bulk β-Ga 2 O 3 in hydrogen (H2) and argon (Ar) gases on the presence of the defect level commonly labeled as E 1 was studied. Fourier transform-infrared spectroscopy confirms that hydrogen (H) is incorporated into β-Ga 2 O 3 during H 2 annealing at 900 °C. Deep-level transient spectroscopy measurements reveal that the concentration of the E 1 level is promoted by the introduction of H, in contrast to what is observed in samples heat-treated in an Ar flow. We further find the E 1 level to be stable against heat treatments at 650 K, both with and without an applied reverse-bias voltage. Potential candidates for the defect origin of E 1 are investigated using hybrid-functional calculations, and three types of defect complexes involving H are found to exhibit charge-state transition levels compatible with E 1 , including substitutional H at one of the threefold coordinated O sites, Ga-substitutional shallow donor impurities passivated by H, and certain configurations of singly hydrogenated Ga–O divacancies. Among these types, only the latter exhibit H binding energies that are consistent with the observed thermal stability of E 1 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ratchet, swivel, tilt and roll: a complete description of subunit rotation in the ribosome

Protein synthesis by the ribosome requires large-scale rearrangements of the ‘small’ subunit (SSU; ~1 MDa), including inter- and intra-subunit rotational motions. However, with nearly 2000 structures of ribosomes and ribosomal subunits now publicly available, it is exceedingly difficult to design experiments based on analysis of all known rotation states. To overcome this, we developed an approach where the orientation of each SSU head and body is described in terms of three angular coordinates (rotation, tilt and tilt direction) and a single translation. By considering the entire RCSB PDB database, we describe 1208 fully-assembled ribosome complexes and 334 isolated small subunits, which span >50 species. This reveals aspects of subunit rearrangements that are universal, and others that are organism/domain-specific. For example, we show that tilt-like rearrangements of the SSU body (i.e. ‘rolling’) are pervasive in both prokaryotic and eukaryotic (cytosolic and mitochondrial) ribosomes. As another example, domain orientations associated with frameshifting in bacteria are similar to those found in eukaryotic ribosomes. Together, this study establishes a common foundation with which structural, simulation, single-molecule and biochemical efforts can more precisely interrogate the dynamics of this prototypical molecular machine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

First-generation college student forges ahead, now key to Lab's mission

Fatima Woody was just 17 and a student at Pojoaque Valley High School when she first started her career as a Los Alamos Neutron Science Center receptionist. Now she's in a crucial role that keeps plutonium pit production and other mission processes operating with as little interruption as possible. Over nearly four decades, Fatima has gradually advanced from her initial positions as a receptionist and administrative secretary to become a computer technician, then a computer system professional who specializes in project management. Today, she coordinates the workflow for nearly two dozen deployed information technology technicians who keep the computer systems and networks operating at the high-tech complex that houses the Lab's Plutonium Facility.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1970

Dynamics and Control of Flexible Space Vehicles

The purpose of this report is twofold: (1) to survey the established analytic procedures for the simulation of controlled flexible space vehicles, and (2) to develop in detail methods that employ a combination of discrete and distributed ("modal") coordinates, i.e., the hybrid-coordinate methods. Analytic procedures are described in three categories: (1) discrete-coordinate methods, (2) hybrid-coordinate methods, and (3) vehicle normal-coordinate methods. Each of these approaches is described and analyzed for its advantages and disadvantages, and each is found to have an area of applicability. The hybrid-coordinate method combines the efficiency of the vehicle normal-coordinate method with the versatility of the discrete-coordinate method, and appears to have the widest range of practical application. The results in this report have practical utility in two areas: (1) complex digital computer simulation of flexible space vehicles of arbitrary configuration subject to realistic control laws, and (2) preliminary control system design based on transfer functions for linearized models of dynamics and control laws.

Likins, P. W.↗
NASA NTRS1989

Three-dimensional multigrid Navier-Stokes computations for turbomachinery applications

The fully three-dimensional, time-dependent compressible Navier-Stokes equations in cylindrical coordinates are presently used, in conjunction with the multistage Runge-Kutta numerical integration scheme for solution of the governing flow equations, to simulate complex flowfields within turbomechanical components whose pertinent effects encompass those of viscosity, compressibility, blade rotation, and tip clearance. Computed results are presented for selected cascades, emphasizing the code's capabilities in the accurate prediction of such features as airfoil loadings, exit flow angles, shocks, and secondary flows. Computations for several test cases have been performed on a Cray-YMP, using nearly 90,000 grid points.

Subramanian, S. V.↗
NASA NTRS1994

Teams and teamwork at NASA Langley Research Center

The recent reorganization and shift to managing total quality at the NASA Langley Research Center (LaRC) has placed an increasing emphasis on teams and teamwork in accomplishing day-to-day work activities and long-term projects. The purpose of this research was to review the nature of teams and teamwork at LaRC. Models of team performance and teamwork guided the gathering of information. Current and former team members served as participants; their collective experience reflected membership in over 200 teams at LaRC. The participants responded to a survey of open-ended questions which assessed various aspects of teams and teamwork. The participants also met in a workshop to clarify and elaborate on their responses. The work accomplished by the teams ranged from high-level managerial decision making (e.g., developing plans for LaRC reorganization) to creating scientific proposals (e.g., describing spaceflight projects to be designed, sold, and built). Teams typically had nine members who remained together for six months. Member turnover was around 20 percent; this turnover was attributed to heavy loads of other work assignments and little formal recognition and reward for team membership. Team members usually shared a common and valued goal, but there was not a clear standard (except delivery of a document) for knowing when the goal was achieved. However, members viewed their teams as successful. A major factor in team success was the setting of explicit a priori rules for communication. Task interdependencies between members were not complex (e.g., sharing of meeting notes and ideas about issues), except between members of scientific teams (i.e., reliance on the expertise of others). Thus, coordination of activities usually involved scheduling and attendance of team meetings. The team leader was designated by the team's sponsor. This leader usually shared power and responsibilities with other members, such that team members established their own operating procedures for decision making. Sponsors followed a hands-off policy during team operations, but they approved and reviewed team products. Most teams, particularly high-level decision-making teams, had little or no authority to carry out their decisions. Team members had few interpersonal conflicts. They monitored each other respectfully about meeting deadlines. Feedback and backup behaviors were seen as desirable aspects of teamwork, wanted by the members, and done appropriately.

Dickinson, Terry L.↗
NASA NTRS1994

Low Cost Mission Operations Workshop

The presentations given at the Low Cost (Space) Mission Operations (LCMO) Workshop are outlined. The LCMO concepts are covered in four introductory sections: Definition of Mission Operations (OPS); Mission Operations (MOS) Elements; The Operations Concept; and Mission Operations for Two Classes of Missions (operationally simple and complex). Individual presentations cover the following topics: Science Data Processing and Analysis; Mis sion Design, Planning, and Sequencing; Data Transport and Delivery, and Mission Coordination and Engineering Analysis. A list of panelists who participated in the conference is included along with a listing of the contact persons for obtaining more information concerning LCMO at JPL. The presentation of this document is in outline and graphic form.

Source record↗
NASA NTRS2012

Integrated Data Modeling and Simulation on the Joint Polar Satellite System Program

The Joint Polar Satellite System is a modern, large-scale, complex, multi-mission aerospace program, and presents a variety of design, testing and operational challenges due to: (1) System Scope: multi-mission coordination, role, responsibility and accountability challenges stemming from porous/ill-defined system and organizational boundaries (including foreign policy interactions) (2) Degree of Concurrency: design, implementation, integration, verification and operation occurring simultaneously, at multiple scales in the system hierarchy (3) Multi-Decadal Lifecycle: technical obsolesce, reliability and sustainment concerns, including those related to organizational and industrial base. Additionally, these systems tend to become embedded in the broader societal infrastructure, resulting in new system stakeholders with perhaps different preferences (4) Barriers to Effective Communications: process and cultural issues that emerge due to geographic dispersion and as one spans boundaries including gov./contractor, NASA/Other USG, and international relationships.

Roberts, Christopher J.↗
DOE OSTI2026

Selective CO 2 Reduction by Bis(bipyridine)cobalt(II) Catalysts: The Role of Pendant Pyridine as a Proton Acceptor

Electrochemical CO 2 reduction reaction (CO 2 RR) catalyzed by molecular earth-abundant metal catalysts is a promising strategy to convert CO 2 into value-added products. One recent trend in this field has been focusing on the rational design of catalysts by incorporating redox-active ligands and modifying the secondary coordination sphere (SCS) to achieve efficient and selective CO 2 RR. Herein, we report a series of Co bis­(bipyridine) catalysts featuring various dangling groups, such as pyridine, tertiary amine, or butyl, in the secondary coordination sphere (Co-PyMe, Co-Py, Co-PrN, and Co-Bu). Efficient, selective electrocatalytic CO 2 RR was achieved by the complexes after the generation of triply reduced intermediate consisting of a Co I center and a dianionic ligand, producing CO as the major product and trace amount of H 2 . Strong correlations with the identity of dangling groups and turnover frequency (TOF) have been observed, in which Co-PyMe displayed the highest TOF (1086 s –1 in MeCN/H 2 O). Mechanistic studies indicated that the acceleration of CO 2 RR with pyridine-functionalized catalysts were derived from the protonation of pyridine dangling groups which participated as weak acids in the H-bonding network with exogenous proton sources, stabilizing CO 2 -bound intermediates and facilitating proton transfer. In addition, precatalytic CO 2 binding and activation at the third reduction (−2.1 V) was revealed by CV and SEC-IR studies. The resultant doubly reduced CO-bound species acted as a trapping state which inhibited CO 2 RR electrocatalysis. Regeneration of active species was accessed via reductive dissociation of CO at a more negative potential. In conclusion, this study highlights the combined effects of redox-active ligands and pyridine/pyridinium as SCS groups on CO 2 RR catalysis and provides design principles for future development of CO 2 RR catalysts utilizing pyridine/pyridiniums as SCS functional groups to fine-tune the catalytic activity.

CO2 reduction↗