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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

BONCAT-FACS-Seq reveals the active fraction of a biocrust community undergoing a wet-up event

Determining which microorganisms are active within soil communities remains a major technical endeavor in microbial ecology research. One promising method to accomplish this is coupling bioorthogonal non-canonical amino acid tagging (BONCAT) with fluorescence activated cell sorting (FACS) which sorts cells based on whether or not they are producing new proteins. Combined with shotgun metagenomic sequencing (Seq), we apply this method to profile the diversity and potential functional capabilities of both active and inactive microorganisms in a biocrust community after being resuscitated by a simulated rain event. We find that BONCAT-FACS-Seq is capable of discerning the pools of active and inactive microorganisms, especially within hours of applying the BONCAT probe. The active and inactive components of the biocrust community differed in species richness and composition at both 4 and 21 h after the wetting event. The active fraction of the biocrust community is marked by taxa commonly observed in other biocrust communities, many of which play important roles in species interactions and nutrient transformations. Among these, 11 families within the Firmicutes are enriched in the active fraction, supporting previous reports indicating that the Firmicutes are key early responders to biocrust wetting. We highlight the apparent inactivity of many Actinobacteria and Proteobacteria through 21 h after wetting, and note that members of the Chitinophagaceae, enriched in the active fraction, may play important ecological roles following wetting. Based on the enrichment of COGs in the active fraction, predation by phage and other bacterial members, as well as scavenging and recycling of labile nutrients, appear to be important ecological processes soon after wetting. To our knowledge, this is the first time BONCAT-FACS-Seq has been applied to biocrust samples, and therefore we discuss the potential advantages and shortcomings of coupling metagenomics to BONCAT to intact soil communities such as biocrust. In all, by pairing BONCAT-FACS and metagenomics, we are capable of highlighting the taxa and potential functions that typifies the microbes actively responding to a rain event.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Dicationic fac -Re(bpy)(CO) 3 Cl for CO 2 Electroreduction at a Reduced Overpotential

Here, a dicationic Re bipyridine-type complex, fac-Re(6,6'-(2-((trimethylammonio)-methyl)phenyl)-2,2'-bipyridine)(CO) 3 Cl hexafluorophosphate (1 2+ ), has been synthesized and its electrochemical behavior under Ar and CO 2 has been investigated. The presence of pendent tetra-alkylammonium cations induces an anodic shift in the electrocatalytic potential for CO 2 reduction relative to structurally similar model complexes. The electrochemical mechanisms in anhydrous CH 3 CN and in the presence of weak acids (water or trifluoroethanol) have been analyzed using cyclic voltammetry assisted by infrared spectroelectrochemistry and theoretical calculations. The dication enables catalysis at a diminished potential through coulombic stabilization of the doubly reduced pentacoordinate species, its CO 2 adduct, the hydroxide anion, and the conjugate base formed during acid-assisted C-OH bond cleavage of the metallocarboxylic acid to the metallocarbonyl and H 2 O. The major reduction product is CO, but in the presence of trifluoroethanol, formate is also produced with 14% Faradaic efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

A comparison of locally adaptive multigrid methods: LDC, FAC and FIC

This study is devoted to a comparative analysis of three 'Adaptive ZOOM' (ZOom Overlapping Multi-level) methods based on similar concepts of hierarchical multigrid local refinement: LDC (Local Defect Correction), FAC (Fast Adaptive Composite), and FIC (Flux Interface Correction)--which we proposed recently. These methods are tested on two examples of a bidimensional elliptic problem. We compare, for V-cycle procedures, the asymptotic evolution of the global error evaluated by discrete norms, the corresponding local errors, and the convergence rates of these algorithms.

Khadra, Khodor↗
NASA NTRS1996

Towards and FVE-FAC Method for Determining Thermocapillary Effects on Weld Pool Shape

Several practical materials processes, e.g., welding, float-zone purification, and Czochralski crystal growth, involve a pool of molten metal with a free surface, with strong temperature gradients along the surface. In some cases, the resulting thermocapillary flow is vigorous enough to convect heat toward the edges of the pool, increasing the driving force in a sort of positive feedback. In this work we examine this mechanism and its effect on the solid-liquid interface through a model problem: a half space of pure substance with concentrated axisymmetric surface heating, where surface tension is strong enough to keep the liquid free surface flat. The numerical method proposed for this problem utilizes a finite volume element (FVE) discretization in cylindrical coordinates. Because of the axisymmetric nature of the model problem, the control volumes used are torroidal prisms, formed by taking a polygonal cross-section in the (r, z) plane and sweeping it completely around the z-axis. Conservation of energy (in the solid), and conservation of energy, momentum, and mass (in the liquid) are enforced globally by integrating these quantities and enforcing conservation over each control volume. Judicious application of the Divergence Theorem and Stokes' Theorem, combined with a Crank-Nicolson time-stepping scheme leads to an implicit algebraic system to be solved at each time step. It is known that near the boundary of the pool, that is, near the solid-liquid interface, the full conduction-convection solution will require extremely fine length scales to resolve the physical behavior of the system. Furthermore, this boundary moves as a function of time. Accordingly, we develop the foundation of an adaptive refinement scheme based on the principles of Fast Adaptive Composite Grid methods (FAC). Implementation of the method and numerical results will appear in a later report.

Canright, David↗
NASA NTRS2013

Microwave Sinterator Freeform Additive Construction System (MS-FACS)

The harmful properties of lunar dust, such as small size, glass composition, abnormal surface area, and coatings of imbedded nanophase iron, lead to a unique coupling of the dust with microwave radiation. This coupling can be exploited for rapid sintering of lunar soil for use as a construction material that can be formed to take on an infinite number of shapes and sizes. This work describes a system concept for building structures on the lunar surface using lunar regolith (soil). This system uses the ATHLETE (All-Terrain Hex- Limbed Extra-Terrestrial Explorer) mobility system as a positioning system with a microwave print head (similar to that of a smaller-scale 3D printer). A processing system delivers the lunar regolith to the microwave print head, where the microwave print head/chamber lays down a layer of melted regolith. An arm on the ATHLETE system positions the layer depending on the desired structure.

Howe, Alan S.↗
NASA NTRS2013

Faxing Structures to the Moon: Freeform Additive Construction System (FACS)

Using the highly articulated All-Terrain Hex-Limbed Extra-Terrestrial Explorer (ATHLETE) robotic mobility system as a precision positioning tool, a variety of print head technologies can be used to 3D print large-scale in-situ structures on planetary surfaces such as the moon or Mars. In effect, in the same way CAD models can be printed in a 3D printer, large-scale structures such as walls, vaults, domes, berms, paving, trench walls, and other insitu derived elements can be FAXed to the planetary surface and built in advance of the arrival of crews, supplementing equipment and materials brought from earth. This paper discusses the ATHLETE system as a mobility / positioning platform, and presents several options for large-scale additive print head technologies, including tunable microwave "sinterator" approaches and in-situ concrete deposition. The paper also discusses potential applications, such as sintered-in-place habitat shells, radiation shielding, road paving, modular bricks, and prefabricated construction components.

Apollo Lunar Module↗
NASA NTRS1994

Electrodynamic parameters in the nighttime sector during auroral substorms

The characteristics of the large-scale electrodynamic parameters, field-aligned currents (FACs), electric fields, and electron precipitation, which are associated with auroral substorm events in the nighttime sector, have been obtained through a unique analysis which places the ionospheric measurements of these parameters into the context of a generic substorm determined from global auroral images. A generic bulge-type auroral emission region has been deduced from auroral images taken by the Dynamics Explorer 1 (DE 1) satellite during a number of isolated substorms, and the form has been divided into six sectors, based on the peculiar emission characteristics in each sector: west of bulge, surge horn, surge, middle surge, eastern bulge, and east of bulge. By comparing the location of passes of the Dynamics Explorer 2 (DE 2) satellite to the simultaneously obtained auroral images, each pass is placed onto the generic aurora. The organization of DE 2 data in this way has systematically clarified peculiar characteristics in the electrodynamic parameters. An upward net current mainly appears in the surge, with little net current in the surge horn and the west of bulge. The downward net current is distributed over wide longitudinal regions from the eastern bulge to the east of bulge. Near the poleward boundary of the expanding auroral bulge, a pair of oppositely directed FAC sheets is observed, with the downward FAC on the poleward side. This downward FAC and most of the upward FAC in the surge and the middle surge are assoc iated with narrow, intense antisunwqard convection, corresponding to an equatorward directed spikelike electric field. This pair of currents decreases in amplitude and latitudinal width toward dusk in the surge and the west of bulge, and the region 1 and 2 FACs become embedded in the sunward convection region. The upward FAC region associated with the spikelike field on the poleward edge of the bulge coincides well with intense electron precipitation and aurora appearing in this western and poleward protion of the bulge. The convection reversal is sharp in the west of bulge and surge horn sectors, and near the high-latitude boundary of the upward region 1, with a near stagnation region often extending over a large interval of latitude. In the eastern bulge and east of bulge sectors, the region 1 and 2 FACs are located in the sunward convection region, while a spikelike electric field occasionally appears poleward of the aurora but usually not associated with a pair of FAC sheets. In the eastern bulge, magnetic field data show complicated FAC distributions which correspond to current segments and filamentary currents.

Fujii, R.↗
NASA NTRS1995

Four large-scale field-aligned current systmes in the dayside high-latitude region

A system of four current sheets of large-scale field-aligned currents (FACs) was discovered in the data set of simultaneous Viking and Defense Meteorological Satellire Program-F7 (DMSP-F7) crossing of the dayside high-latitude region. This paper reports four examples of this system that were observed in the prenoon sector. The flow polarities of FACs are upward, downward, upward, and downward, from equatorward to poleward. The lowest-latitude upward current is flowing mostly in the central plasma sheet (CPS) precipitation region, often overlapping with the boundary plasma sheet (BPS) at its poleward edge, andis interpreted as a region 2 current. The pair of downward and upward FACs in the middle of te structure are collocated with structured electron precipitation. The precipitation of high-energy (greater than 1 keV) electrons is more intense in the lower-latitude downward current sheet. The highest-latitude downward flowing current sheet is located in a weak, low-energy particle precipitation region, suggesting that this current is flowing on open field lines. Simulaneous observations in the postnoon local time sector reveal the standard three-sheet structure of FACs, sometimes described as region 2, region 1, and mantle (referred to the midday region O) currents. A high correlation was found between the occurrence of the four FAC sheet structure and negative interplanetary magnetic field (IMF) B(sub Y). We discuss the FAC structurein terms of three types of convection cells: the merging, viscous, andlobe cells. During strongly negative IMF B(sub Y), two convection reversals exist in the prenoon sector; one is inside the viscous cell, and the other is between the viscous cell and the lobe cell. This structure of convection flow is supported by the Viking electric field and auroral UV image data. Based on the convection pattern, the four FAC sheet structure is interpreted as the latitude overlap of midday and morning FAC systems. We suggest that the for-current sheet structure is common in a certain prenoon localtime sector during strongly negative IMF B(sub Y).

Ohtani, S.↗
DOE OSTI2025

Selective Hydrogenation of Furfural Acetone over a Cu Catalyst: Combined Theoretical and Experimental Study

The selective hydrogenation of biomass-derived hydroxymethyl furfural (HMF)-acetone-HMF (HAH) presents an alternative route to producing highly functionalized polyesters and polyurethanes. While HAH undergoes furan ring hydrogenation over Pd, Ru, and Ni catalysts, furan ring hydrogenation is not observed over Cu. Herein, we combine reaction kinetics experiments and density functional theory calculations to elucidate the selective hydrogenation behavior of HAH over Cu catalysts. We identified furfural acetone (FAc) as a suitable surrogate for modeling HAH hydrogenation over Cu surfaces and performed reaction kinetics experiments between temperatures of 313–393 K and a H 2 partial pressure of 55 bar. Similar to the behavior of HAH, hydrogenation of FAc follows a consecutive two-step hydrogenation pathway over Cu and does not undergo furan ring hydrogenation. The apparent activation energy barriers for hydrogenation of the aliphatic double bond (0.58 eV) and carbonyl (0.43 eV) of FAc measured in a continuous flow reactor setup are consistent with those reported in prior studies for batch HAH hydrogenation. Reaction orders with respect to each reactant, including H 2 and FAc, were determined to be nearly one. Density functional theory (DFT; GGA-PBE-D3) calculations on Cu(111) showed that the hydrogenation of the aliphatic double bond of FAc is more facile than the hydrogenation of the furan ring, which displays weak interactions with the Cu surface. We determined an apparent activation energy barrier for FAc hydrogenation (0.58 eV) that agreed with our DFT predictions (highest barrier for FAc hydrogenation of 0.57 eV). Finally, our DFT calculations further show that weak interactions between the furan ring and Cu surface are responsible for the selective hydrogenation behavior.

Biomass↗
NASA NTRS2002

Ionospheric Convection in the Postnoon Auroral Oval: SuperDARN and Polar UVI Observations

Super Dual Auroral Radar Network (SuperDARN) observations, ultraviolet imaging from the Polar satellite (UVI), and particle precipitation data from DMSP satellites have been used to investigate the electrodynamics of the postnoon auroral oval in the Northern hemisphere. We show that: (1) For negative IMF By, the convection reversal (CR) was co-located with the maximum of auroral luminosity, but during positive IMF By the convection reversal was poleward of the auroral oval up to several degrees in latitude; (2) Postnoon auroral oval was associated with a large-scale upward field-aligned current (FAC) of the order of 6x10(exp -7). A m(exp -2) in magnitude (the FAC was inferred from the SuperDARN and UVI data). For negative IMF By, maximum of the auroral intensity coincides in latitude with the maximum of the upward field-aligned current. However, for positive IMF By. the maximum of the upward FAC was shifted to the poleward edge of the auroral oval; (3) In response to the IMF By turning from positive to negative, the maximum of the auroral luminosity did not change its position noticeably, but the position of the convection reversal changed considerably from 80-81 degs to about 76 degs MLAT, and the maximum of FAC moved from 77-78 degs to about 76 degs MLAT. Thus, after IMF By turns negative, both the FAC maximum and CR tend to coincide with the auroral maximum; (4) The IMF Bz positive deflection was followed by a decrease in both field-aligned current intensity and auroral luminosity. However, the decrease in the auroral luminosity lags behind the FAC decrease by about 12 min. Firstly, these observations allow us to suggest that the IMF By-related electric field can penetrate into the closed magnetosphere and produce convection and FAC changes in the region of the postnoon auroral oval. Secondly, we suggest that the interchange instability is a promising mechanism for the postnoon auroras.

Kozlovsky, A.↗
NASA NTRS2023

An Evaluation of A Physics-Based Firn Model and A Semi-Empirical Firn Model Across the Greenland Ice Sheet (1980–2020)

The Greenland Ice Sheet's (GrIS) firn layer buffers the ice sheet's contribution to sea level rise by storing meltwater in its pore space. However, available pore space and meltwater retention capability is lost due to ablation of the firn layer and refreezing of meltwater as near-surface ice slabs in the firn. Understanding how firn properties respond to climate is important for constraining the GrIS's future contribution to sea level rise in a warming climate. Observations of firn density provide detailed information about firn properties, but they are spatially and temporally limited. Here we use two firn models, the physics-based SNOWPACK model and the Community Firn Model configured with a semi-empirical densification equation (CFM-GSFC), to quantify firn properties across the GrIS from 1980 through 2020. We use an identical forcing (Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) atmospheric reanalysis) for SNOWPACK and the CFM-GSFC in order to isolate firn model differences. To evaluate the models, we compare simulated firn properties, including firn air content (FAC), to measurements from the Surface Mass Balance and Snow on Sea Ice Working Group (SUMup) dataset of snow and firn density. Both models perform well (mean absolute percentage errors of 14 % in SNOWPACK and 16 % in the CFM-GSFC), though their performance is hindered by the spatial resolution of the atmospheric forcing. In the ice-sheet-wide simulations, the 1980–1995 average spatially integrated FAC (i.e., air volume in the firn) for the upper 100 m is 34 645 km 3 from SNOWPACK and 28 581 km 3 from the CFM-GSFC. The discrepancy in the magnitude of the modeled FAC stems from differences in densification with depth and variations in the sensitivity of the models to atmospheric forcing. In more recent years (2005–2020), both models simulate substantial depletion of pore space. During this period, the spatially integrated FAC across the entire GrIS decreases by 3.2 % (−66.6 km 3 yr −1 ) in SNOWPACK and 1.5 % (−17.4 km 3 yr −1 ) in the CFM-GSFC. These differing magnitudes demonstrate how model differences propagate throughout the FAC record. Over the full modeled record (1980–2020), SNOWPACK simulates a loss of pore space equivalent to 3 mm of sea level rise buffering, while the CFM-GSFC simulates a loss of 1 mm. The greatest depletion in FAC is along the margins and especially along the western margin where observations and models show the formation of near-surface, low-permeability ice slabs that may inhibit meltwater storage.

Megan Thompson-Munson↗
NASA NTRS2012

A High-resolution Model of Field-aligned Currents Through Empirical Orthogonal Functions Analysis (MFACE)

Ten years of CHAMP magnetic field measurements are integrated into MFACE, a model of field-aligned currents (FACs) using empirical orthogonal functions (EOFs). EOF1 gives the basic Region-1/Region-2 pattern varying mainly with the interplanetary magnetic field Bz component. EOF2 captures separately the cusp current signature and By-related variability. Compared to existing models, MFACE yields significantly better spatial resolution, reproduces typically observed FAC thickness and intensity, improves on the magnetic local time (MLT) distribution, and gives the seasonal dependence of FAC latitudes and the NBZ current signature. MFACE further reveals systematic dependences on By, including 1) Region-1/Region-2 topology modifications around noon; 2) imbalance between upward and downward maximum current density; 3) MLT location of the Harang discontinuity. Furthermore, our procedure allows quantifying response times of FACs to solar wind driving at the bow shock nose: we obtain 20 minutes and 35-40 minutes lags for the FAC density and latitude, respectively.

CHAMP↗
DOE OSTI2023

Kinetic study of the azo – Hydrazone photoinduced mechanism in complexes with a -Re(CO) 3 L 0/+ core by flash photolysis

The photoprocesses of three rhenium(I) tricarbonyl complexes, fac-Re(NN)(CO) 3 L 0/+ , bearing an azo/hydrazone ligand, NN, and L = Cl, Br or CH 3 CN as axial ligand, were studied by time-resolved spectroscopic techniques. Flash irradiation of deaerated solutions of the complexes in acetonitrile photogenerated intermediates with intense optical absorptions in the UV–vis spectral region of the hydrazone ligand. The decay of the intermediates photogenerated with the Cl, Br and CH 3 CN ligands in the axial position proceeds by three different mechanisms. For the fac-Re(NN)(CO) 3 Cl, a three-step mechanism involving isomerization, tautomerization and rotation accounts for the spectroscopic transformations. In contrast to the flash photolysis result, the continuous photolysis of the complex in acetonitrile does not show spectroscopic changes associated with the generation of a stable product, i.e., the complex exhibits a photoreversible behavior. The first step observed in the flash irradiation of fac-Re(NN)(CO) 3 Cl, is missing in the decay of the photogenerated intermediates with fac-Re(NN)(CO) 3 Br and fac-[Re(NN)(CO) 3 CH 3 CN] + . A possible reason for this absence is that the process is too fast for the time-response of the flash photolysis set-up. Time-resolved spectra and associated reaction rate data for the Re(I) complexes are communicated and discussed. Finally, DFT calculations support a plausible E → Z mechanism with thermal back-isomerization mediated by tautomerization.

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

Surface Immobilization of a Re(I) Tricarbonyl Phenanthroline Complex to Si(111) through Sonochemical Hydrosilylation

A sonochemical-based hydrosilylation method was employed to covalently attach a rhenium tricarbonyl phenanthroline complex to silicon(111). fac-Re(5-(p-Styrene)-phen)(CO) 3 Cl (5-(p-styrene)-phen = 5-(4-vinylphenyl)-1,10-phenanthroline) was reacted with hydrogen-terminated silicon(111) in an ultrasonic bath to generate a hybrid photoelectrode. Subsequent reaction with 1-hexene enabled functionalization of remaining atop Si sites. Attenuated total reflectance–Fourier transform infrared spectroscopy confirms attachment of the organometallic complex to silicon without degradation of the organometallic core, supporting hydrosilylation as a strategy for installing coordination complexes that retain their molecular integrity. Detection of Re(I) and nitrogen by X-ray photoelectron spectroscopy (XPS) further support immobilization of fac-Re(5-(p-styrene)-phen)(CO) 3 Cl. Cyclic voltammetry and electrochemical impedance spectroscopy under white light illumination indicate that fac-Re(5-(p-styrene)-phen)(CO) 3 Cl undergoes two electron reductions. Mott–Schottky analysis indicates that the flat band potential is 239 mV more positive for p-Si(111) co-functionalized with both fac-Re(5-(p-styrene)-phen)(CO) 3 Cl and 1-hexene than when functionalized with 1-hexene alone. XPS, ultraviolet photoelectron spectroscopy, and Mott–Schottky analysis show that functionalization with fac-Re(5-(p-styrene)-phen)(CO) 3 Cl and 1-hexene introduces a negative interfacial dipole, facilitating reductive photoelectrochemistry.

X-ray photoelectron spectroscopy↗
DOE OSTI2024

Neutral rhenium( i ) tricarbonyl complexes with sulfur-donor ligands: anti-proliferative activity and cellular localization

Rhenium(I) tricarbonyl complexes are widely studied for their cell imaging properties and anti-cancer and anti-microbial activities, but the complexes with S-donor ligands remain relatively unexplored. A series of six fac-[Re(NN)(CO) 3 (SR)] complexes, where (NN) is 2,2'-bipyridyl (bipy) or 1,10-phenanthroline (phen), and RSH is a series of thiocarboxylic acid methyl esters, have been synthesized and characterized. Cellular uptake and anti-proliferative activities of these complexes in human breast cancer cell lines (MDA-MB-231 and MCF-7) were generally lower than those of the previously described fac-[Re(NN)(CO) 3 (OH 2 )]+ complexes; however, one of the complexes, fac-[Re(CO) 3 (phen)(SC(Ph)CH 2 C(O)OMe)] (3b), was active (IC 50 ~ 10 μM at 72 h treatment) in thiol-depleted MDA-MB-231 cells. Moreover, unlike fac-[Re(CO) 3 (phen)(OH 2 )]+, this complex did not lose activity in the presence of extracellular glutathione. Taken together these properties show promise for further development of 3b and its analogues as potential anti-cancer drugs for co-treatment with thiol-depleting agents. Conversely, the stable and non-toxic complex, fac-[Re(bipy)(CO) 3 (SC(Me)C(O)OMe)] (1a), predominantly localized in the lysosomes of MDA-MB-231 cells, as shown by live cell confocal microscopy (λ ex = 405 nm, λ em = 470–570 nm). It is strongly localized in a subset of lysosomes (25 μM Re, 4 h treatment), as shown by co-localization with a Lysotracker dye. Longer treatment times with 1a (25 μM Re for 48 h) resulted in partial migration of the probe into the mitochondria, as shown by co-localization with a Mitotracker dye. These properties make complex 1a an attractive target for further development as an organelle probe for multimodal imaging, including phosphorescence, carbonyl tag for vibrational spectroscopy, and Re tag for X-ray fluorescence microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗