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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Biocatalytic control of site-selectivity and chain length-selectivity in radical amino acid halogenases

Biocatalytic C–H activation has the potential to merge enzymatic and synthetic strategies for bond formation. Fe II /αKG-dependent halogenases are particularly distinguished for their ability both to control selective C–H activation as well as to direct group transfer of a bound anion along a reaction axis separate from oxygen rebound, enabling the development of new transformations. In this context, we elucidate the basis for the selectivity of enzymes that perform selective halogenation to yield 4-Cl-lysine (BesD), 5-Cl-lysine (HalB), and 4-Cl-ornithine (HalD), allowing us to probe how site-selectivity and chain length selectivity are achieved. We now report the crystal structure of the HalB and HalD, revealing the key role of the substrate-binding lid in positioning the substrate for C 4 vs C 5 chlorination and recognition of lysine vs ornithine. Targeted engineering of the substrate-binding lid further demonstrates that these selectivities can be altered or switched, showcasing the potential to develop halogenases for biocatalytic applications.

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

The Integration and Mapping of an Open-Source National Well Resource to Inform Geologic Carbon Storage Site Selection and Risk Prevention: The CO2-Locate Database

Geologic carbon storage (GCS) offers a way to capture and permanently store CO₂ from fossil fuel operations in underground geologic structures, aiding in the transition to a carbon-neutral energy economy. However, CO₂ injection sites can experience gas leakage through existing wells that penetrate storage reservoirs, making knowledge of well locations and characteristics crucial for permitting, infrastructure reusability, and risk assessment in GCS. Currently, public wellbore data from state, federal, and tribal entities are inconsistent and fragmented, with gaps and redundancies. To address this, the National Energy Technology Laboratory (NETL) developed CO2-Locate, an open-source, geospatial database and online application. CO2-Locate integrates over 50 data sources from federal, state, and tribal entities, creating a standardized national well database. Funded by the Bipartisan Infrastructure Law, the database is publicly available through the Energy Data eXchange (EDX) and viewable via the CO2-Locate web mapping application. This tool allows users to query, filter, and visualize well data to support GCS planning, permitting, and risk assessments. This presentation covers the methods used to create CO2-Locate, including data acquisition, processing, attribute mapping, and integration, much of which is automated for future updates. The web mapping application and its role in GCS site selection will also be discussed.

Tetteh, Daniel A.↗
DOE OSTI2022

Site Selection and Cost Estimation of Pilot-Scale CO2 Saline Storage Study in the Gulf of Mexico

Presentation at NETL Carbon Management Project Review Meeting held in Pittsburgh, Pennsylvania, August 15–19, 2022. The presentation provides a high-level overview of initial conceptual analysis evaluating site selection, geologic assessment, infrastructure, and project cost considerations associated with the development of pilot-scale CO2 storage projects in the offshore Gulf of Mexico.

Wijaya, Nur↗
DOE OSTI2025

Time-resolved momentum imaging of UV photodynamics in structural isomers of iodopropane probed by site-selective XUV ionization

The photodynamics of 1- and 2-iodopropane (1 and 2-IP) were studied in a time-resolved scheme incorporating ultraviolet (UV) excitation and extreme ultraviolet (XUV) probing, which initiates photoionization selectively from the I 4d core orbital. UV absorption in the A-band of both isomers leads to prompt C–I bond fission, with significant disposal of internal energy into the propyl radical product. Site-selective ionization enables a range of charge transfer (CT) processes between the nascent highly charged iodine ions and neutral propyl radicals, dependent on the interfragment distance at the instant of ionization. Subtle differences in the dynamics of these CT processes between the two isomers are observed. In 1-IP, the kinetic energies of iodine ions produced by UV photodissociation and subsequent XUV multiple ionization increased notably over the first few hundred femtoseconds, which could be understood in terms of differing gradients along the photodissociation coordinates of the neutral and polycationic states involved in the pump and probe steps, respectively. Led by a recent report of HI elimination in UV photoexcited 2-IP [Todt et al., Phys. Chem. Chem. Phys., 22(46), 27338 (2020)], we also model the most likely signatures of this process in the present experiment, and can identify signal in the 2-IP data (that is absent or significantly weaker in the data from the unbranched 1-IP isomer) that is consistent with such a process occurring on ultrafast timescales.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗
DOE OSTI2021

Oxygen vacancy induced site-selective Mott transition in LaNiO 3

While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum nickelate with oxygen vacancies, LaNiO 3 - x , exhibits the metal-to-insulator transition as the oxygen vacancy level x increases from the stoichiometric LaNiO 3 . In particular, LaNiO 2.5 exhibits a paramagnetic insulating phase, also stabilizing an antiferromagnetic state below T N ≃ 152 K . Here, we study the electronic structure and energetics of LaNiO 3 - x using first principles. We find that LaNiO 2.5 exhibits a “site-selective” paramagnetic Mott insulating state at T ≃ 290 K as obtained using density functional theory plus dynamical mean field theory ( DFT + DMFT ). The Ni octahedron site develops a Mott insulating state with strong correlations as the Ni e g orbital is half-filled while the Ni square-planar site with apical oxygen vacancies becomes a band insulator. Overall, our oxygen vacancy results cannot be explained by the pure change of the Ni oxidation state alone within the rigid band-shift approximation. Our DFT + DMFT density of states explains that the peak splitting of unoccupied states in LaNiO 3 - x measured by the experimental x-ray absorption spectra originates from two nonequivalent Ni ions in the vacancy-ordered structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2017

Evaluation of the Simple Safe Site Selection (S4) Hazard Detection Algorithm Using Helicopter Field Test Data

Small scale terrain hazards, such as rocks, slopes, and craters, can pose significant risk to landing spacecraft and rover or payload deployment. Onboard Hazard Detection and Avoidance (HDA) systems scan and analyze the landing area for these hazards in real time during descent, and divert the spacecraft to the safest touchdown site. The computationally efficient Simple Safe Site Selection (S4) algorithm combined with a flash LIDAR is an HDA system geared towards small robotic spacecraft. Rather than creating and analyzing a digital elevation map (DEM) from potentially many overlapping range images, S4 operates directly on a single flash LIDAR image. Extending prior work that has analyzed S4 performance for Mars landing using extensive simulations, this paper evaluates S4 performance using actual flash LIDAR images of an artificial hazard field acquired during a 2014 helicopter field test in Death Valley, CA. In particular, we describe LIDAR characterization and calibration, creation of ground truth elevation and safety maps, creation of ground truth sensor poses, actual S4 algorithm processing, and performance analysis. The results show that the safety cost images produced by S4 are remarkably close to the ground truth safety map (computed offline by an HDA algorithm developed under the Autonomous Landing and Hazard Avoidance (ALHAT) project) at significantly reduced computational cost, confirming S4 as a viable candidate algorithm for onboard spacecraft HDA.

Luna, Michael E.↗
DOE OSTI2022

Assembly and Evolution of Artificial Metalloenzymes within E. coli Nissle 1917 for Enantioselective and Site-Selective Functionalization of C–H and C=C Bonds

The potential applications afforded by the generation and reactivity of artificial metalloenzymes (ArMs) in microorganisms are vast. Here we show that a non-pathogenic E. coli strain, Nissle 1917 (EcN), is a suitable host for the creation of ArMs from cytochrome P450s and artificial heme cofactors. An outer-membrane receptor in EcN transports an iridium porphyrin into the cell, and the Ir-CYP119 (CYP119 containing iridium porphyrin) assembled in vivo catalyzes carbene insertions into benzylic C-H bonds enantioselectively and site-selectively. The application of EcN as a whole-cell screening platform eliminates the need for laborious processing procedures, drastically increases the ease and throughput of screening, and accelerates the development of Ir-CYP119 with improved catalytic properties. Studies to identify the transport machinery suggest that a transporter different from the previously assumed ChuA receptor serves to usher the iridium porphyrin into the cytoplasm.

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

Possible Mafic Patches at Mons Malapert and Scott Crater Highlight the Value of Site Selection studies

Possible areas of mafic material on the rim and floor of Scott crater (82.1 S, 48.5 E) and on the northeast flank of Mons Malapert (85.5 S, 0 E) are suggested by analysis of shadow-masked Clementine false-colorration images. Mafic materials can produce more oxygen than can highlands materials, and mafic materials close to the south pole may be important for propellant production for a future lunar mission. If the dark patches are confirmed as mafic materials, this finding would suggest that other mafic patches may also exist, perhaps even closer to the poles. These preliminary findings illustrate the need for additional site selection studies in the lunar polar regions, to improve our capability to "live off the land".

Cooper, B. L.↗
DOE OSTI2025

Site-selective correlations in interacting flat-band quasicrystals

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the noninteracting density of states of several of them displays the typical signature of a flat band pinned at the Fermi level: a delta-function zero-energy peak. Here, we employ quantum Monte Carlo simulations to determine the effect of onsite repulsion on these quasicrystals. While global properties such as the antiferromagnetic structure factor and the specific heat behave similarly as in the case of periodic lattices undergoing a Mott transition, the behavior of the local density of states depends on the coordination number of the site. In particular, sites with the smallest coordination number, which give the dominant spectral-weight contribution to the zero-energy peak, are the ones most strongly impacted by the interaction. Besides establishing site-selective correlations in quasicrystals, our work also points to the importance of the real-space structure of flat bands in interacting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Frequency and site selection criteria for MST radars, part 5.1A

The majority of mesosphere-stratosphere-troposphere (MST) and ST radars are located in or near mountainous terrain. When measuring horizontal velocities, the terrain is a small factor, but when measuring vertical velocities, the meteorological noise induced by rough terrain can severely limit the usefulness of the observations. When the variance of the vertical velocity is too large, it is not possible to suitably filter the data to detect the small synoptic-scale signal with reasonable statistical confidence. The variance of vertical velocity at all tropospheric levels is directly related to the low level wind speed during flow over rough terrain. It is suggested that the synoptic-scale vertical velocity can be measured by ST radars where the terrain is smooth. The large-scale vertical velocity cannot always be reliably determined from MST radar data when the underlying terrain is rough. The vertical velocity is potentially on of future radar site selections, taking into account the desired meteorological applications of the data and engineering design factors. If the synoptic-scale vertical velocity is a desired variable, the radar should not be located near mountains.

Nastrom, G. D.↗
NASA NTRS1986

Site selection for manned Mars landings: A geological perspective

Issues relating to the selection of initial landing sites for manned Mars missions are discussed from a geological viewpoint. The two prime objectives for initial manned exploration should be the youngest unambiguous lava flows (to tie down the late end of the cratering history curve for Mars) and old highland crust, which is best sampled and studied through the use of large impact basins as natural, planetary drill-holes. Exploration of these two sites will provide data on Martian chronology, volcanism, impact processes and gross chemical structure that will enable a first-order global synthesis through integration of these results with the global remote-sensing data already in hand from Viking and that to be provided by the Mars Observer Mission.

Spudis, Paul D.↗
NASA NTRS2001

Broad Perspectives on Mars Landing Site Selection: Geological Factors from Centimeter to Kilometer Scales

Selection of a landing site for the '03 and later Mars surface missions represents a balance between potential science results and landing site safety. Although safety has to be the prime consideration, it is the melding together of spacecraft hazard analysis with science analysis that provides the key to understanding the nature of the surface for determining both its safety for landing and its scientific potential. Our goal here is to discuss the geological factors that go into a determination of site safety, at scales from centimeters up to kilometers, and to understand the implications for the resulting scientific return that can be expected.

Jakosky, B. M.↗
NASA NTRS1973

Apollo 17 site selection

The scientific arguments and recommendations concerning the selection of the Apollo 17 landing site are presented. The final selection was influenced by the accomplishments and circumstances of previous Apollo flights and by the proposed experiments for Apollo 17. The decisive factors in selecting the Taurus-Littrow landing area were: (1) certainty of acquiring highlands lunar samples, (2) superior orbital coverage, and (3) better use of the lunar roving vehicle capabilities.

Hinners, N. W.↗
NASA NTRS1997

Mars Delay-Doppler Radar Observations With GSSR: Global Analysis for Landing Site Selection and Characterization

Earth-based radar data remain an important part of the information set used to select and certify spacecraft landing sites on Mars. Constraints on robotic landings on Mars include: terrain elevation, radar reflectivity. regional and local slopes, rock distribution and coverage, and surface roughness, all of which are addressed by radar data. Indeed, the usefulness of radar data for Mars exploration has been demonstrated in the past. Radar data were critical in assessing the Viking Lander I site, and more recently, the Mars Pathfinder landing site.

Haldemann, A. F. C.↗
NASA NTRS1992

Measurement of volatile organic chemicals at selected sites in California

Urban air concentrations of 24 selected volatile organic chemicals that may be potentially hazardous to human health and environment were measured during field experiments conducted at two California locations, at Houston, and at Denver. Chemicals measured included chlorofluorocarbons, halomethanes, haloethanes, halopropanes, chloroethylenes, and aromatic hydrocarbons. With emphasis on California sites, data from these studies are analyzed and interpreted with respect to variabilities in ambient air concentrations, diurnal changes, relation to prevailing meteorology, sources and trends. Except in a few instances, mean concentrations are typically between 0 and 5 ppb. Significant variabilities in atmospheric concentrations associated with intense sources and adverse meteorological conditions are shown to exist. In addition to short-term variability, there is evidence of systematic diurnal and seasonal trends. In some instances it is possible to detect declining trends resulting from the effectiveness of control strategies.

Singh, Hanwant B.↗