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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 NTRS2003

2002 Microgravity Materials Science Conference

The 2002 Microgravity Materials Science Conference was held June 25-26, 2002, at the Von Braun Center, Huntsville, Alabama. Organized by the Microgravity Materials Science Discipline Working Group, sponsored by the Physical Sciences Research Division, NASA Headquarters, and hosted by NASA Marshall Space Flight Center and member institutions under the Cooperative Research in Biology and Materials Science (CORBAMS) agreement, the conference provided a forum to review the current research and activities in materials science, discuss the envisioned long-term goals, highlight new crosscutting research areas of particular interest to the Physical Sciences Research Division, and inform the materials science community of research opportunities in reduced gravity. An abstracts book was published and distributed at the conference to the approximately 240 people attending, who represented industry, academia, and other NASA Centers. This CD-ROM proceedings is comprised of the research reports submitted by the Principal Investigators in the Microgravity Materials Science program.

Gillies, Donald↗
NASA NTRS2019

Analyzing the Ages of South Polar Craters on the Moon: Implications for the Sources and Evolution of Surface Water Ice

Surface water ice in the permanently shadowed polar regions of the Moon has a patchy surficial distribution and is not found within all available cold-trapping areas. To date it is not well understood when the ice was delivered, which has important implications for the surficial characteristics of the ice as well as for possible delivery mechanisms. Here we present absolute model ages for 20 south polar craters that host surface water ice, providing maximum estimates of the ages of surface ice contained within these craters. We quantify the amount of available cold-trapping surface area that is occupied by water ice in order to examine the relationship between the patchiness of ice within each crater and the age of each host crater. The majority of surface ice is contained in old craters ≥∼3.1 Gyr, where the majority of cold-trapping area on the pole exists. The ice is these ancient craters is very patchy in surficial distribution, occupying <11.5% of cold-trapping surface area available in individual craters. This patchy distribution of ice in old craters is likely to be due to impact bombardment and regolith overturn within the polar regions. Interestingly, surface ice is also located within smaller craters (<15 km in diameter), whose sharp crater rim crest morphologies suggest that they may be relatively young. Ice in fresh-looking craters suggests that ice has been delivered to the lunar surface more recently, perhaps from micrometeorites or through solar wind interactions with the lunar regolith. Finally, we also analyze a group of ancient craters that does not host surface water ice, even though these craters are present-day cold traps. These specific ancient craters would not have been thermally stable for the cold-trapping of water ice before the onset of true polar wander suggested by Siegler et al. (2016). If true polar wander did occur on the Moon, then the ages of ice-bearing craters presented here set an upper limit for the age of post-true polar wander hydrogen emplacement of 4.1 ± 0.1 Gyr.

Deutsch, Ariel N.↗
DOE OSTI2012

WPA Omnibus Award MT Wind Power Outreach

The objective of this grant was to further the development of Montana's vast wind resources for small, medium, and large scale benefits to Montana and the nation. This was accomplished through collaborative work with wind industry representatives, state and local governments, the agricultural community, and interested citizens. Through these efforts MT Dept Environmental Quality (DEQ) was able to identify development barriers, educate and inform citizens, as well as to participate in regional and national dialogue that will spur the development of wind resources. The scope of DEQ's wind outreach effort evolved over the course of this agreement from the development of the Montana Wind Working Group and traditional outreach efforts, to the current focus on working with the state's university system to deliver a workforce trained to enter the wind industry.

17 WIND ENERGY↗
DOE OSTI2014

High Conduction Neutron Absorber to Simulate Fast Reactor Environment in an Existing Test Reactor

A need was determined for a thermal neutron absorbing material that could be cooled in a gas reactor environment without using large amounts of a coolant that would thermalize the neutron flux. A new neutron absorbing material was developed that provided high conduction so a small amount of water would be sufficient for cooling thereby thermalizing the flux as little as possible. An irradiation experiment was performed to assess the effects of radiation and the performance of a new neutron absorbing material. Neutron fluence monitors were placed inside specially fabricated holders within a set of drop-in capsules and irradiated for up to four cycles in the Advanced Test Reactor. Following irradiation, the neutron fluence monitor wires were analyzed by gamma and x-ray spectrometry to determine the activities of the activation products. The adjusted neutron fluences were calculated and grouped into three bins – thermal, epithermal and fast to evaluate the spectral shift created by the new material. Fluence monitors were evaluated after four different irradiation periods to evaluate the effects of burn-up in the absorbing material. Additionally, activities of the three highest activity isotopes present in the specimens are given.

Reactor dosimetry, advanced test reactor, Al3Hf sh↗
DOE OSTI2023

Polyhedral Distortions and Unusual Magnetic Order in Spinel FeMn 2 O 4

Spinel compounds AB 2 X 4 consist of both tetrahedral (AX 4 ) and octahedral (BX 6) environments with the former forming a diamond lattice and the latter a geometrically frustrated pyrochlore lattice. Exploring the fascinating physical properties and their correlations with structural features is critical in understanding these materials. FeMn 2 O 4 has been reported to exhibit one structural transition and two successive magnetic transitions. In this work, we report the polyhedral distortions and their correlations to the structural and two magnetic transitions in FeMn 2 O 4 by employing the high-resolution neutron powder diffraction. The cation distribution is found to be ($Mn_{0.9}^{2+}Fe_{0.1}^{3+}$)$_{A}$($Mn^{3+}Fe_{0.9}^{3+}Mn_{0.1}^{2+}$)$_{B}$O 4 . While large trigonal distortion is found even in the high-temperature cubic phase, the first-order cubic-tetragonal structural transition associated with the elongation of both tetrahedra and octahedra with shared oxygen atoms along the c axis occurs at T S ≈ 750 K, driven by the Jahn–Teller effect of the orbital active B-site Mn 3+ cation. Strong magnetoelastic coupling is unveiled at T N1 ≈ 400 K as manifested by the appearance of Néel-type collinear ferrimagnetic order, an anomaly in both tetrahedral and octahedral distortions, as well as an anomalous decrease of the lattice constants c and a weak anomaly of a. Upon cooling to T N2 ≈ 65 K, it evolves to a noncollinear ferrimagnetic order accompanied by the different moments at the split magnetic sites B1 and B2. Only one-half of the B-site Mn 3+ /Fe 3+ spins, i.e., the B2-site spins in the pyrochlore lattice, are canted, which is a unique magnetic order among spinels. The canting angle between A-site and B2-site moments is ~25°, but the B1-site moment stays antiparallel to the A-site moment even at 10 K. This noncollinear order is accompanied by a modification of the O–B–O bond angles in the octahedra without significant change in lattice constants or tetrahedral/octahedral distortion parameters, indicating a distinct magnetoelastic coupling. We demonstrate distinct roles of the A-site and B-site magnetic cations in the structural and magnetic properties of FeMn 2 O 4 . Our study indicates that FeMn 2 O 4 is a wonderful platform to unveil interesting magnetic order and to investigate their correlations with polyhedral distortions and lattice.

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

A measurement of the group velocity of scintillation light in liquid argon

The propagation velocity of scintillation light in liquid argon vg at λ ∼ 128 nm wavelength, has been measured for the first time in a dedicated experimental setup at CERN. The obtained result 1/vg = 7.46 ± 0.08 ns/m, is then used to derive the value of the refractive index (n) and the Rayleigh scattering length (L) for liquid argon in the VUV region. For λ = 128 nm we found n= 1.358 ± 0.003 and L= 99.1 ± 2.3 cm. The measured values are of interest for a variety of experiments searching for rare events like neutrino and dark matter interactions. The derived quantities also represent key information for theoretical models describing the propagation of scintillation light in liquid argon.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Regioselective Arene C−H Alkylation Enabled by Organic Photoredox Catalysis

Abstract Expanding the toolbox of C−H functionalization reactions applicable to the late‐stage modification of complex molecules is of interest in medicinal chemistry, wherein the preparation of structural variants of known pharmacophores is a key strategy for drug development. One manifold for the functionalization of aromatic molecules utilizes diazo compounds and a transition‐metal catalyst to generate a metallocarbene species, which is capable of direct insertion into an aromatic C−H bond. However, these high‐energy intermediates can often require directing groups or a large excess of substrate to achieve efficient and selective reactivity. Herein, we report that arene cation radicals generated by organic photoredox catalysis engage in formal C−H functionalization reactions with diazoacetate derivatives, furnishing sp 2 –sp 3 coupled products with moderate‐to‐good regioselectivity. In contrast to previous methods utilizing metallocarbene intermediates, this transformation does not proceed via a carbene intermediate, nor does it require the presence of a transition‐metal catalyst.

Holmberg‐Douglas, Natalie↗
DOE OSTI2020

Regioselective Arene C−H Alkylation Enabled by Organic Photoredox Catalysis

Abstract Expanding the toolbox of C−H functionalization reactions applicable to the late‐stage modification of complex molecules is of interest in medicinal chemistry, wherein the preparation of structural variants of known pharmacophores is a key strategy for drug development. One manifold for the functionalization of aromatic molecules utilizes diazo compounds and a transition‐metal catalyst to generate a metallocarbene species, which is capable of direct insertion into an aromatic C−H bond. However, these high‐energy intermediates can often require directing groups or a large excess of substrate to achieve efficient and selective reactivity. Herein, we report that arene cation radicals generated by organic photoredox catalysis engage in formal C−H functionalization reactions with diazoacetate derivatives, furnishing sp 2 –sp 3 coupled products with moderate‐to‐good regioselectivity. In contrast to previous methods utilizing metallocarbene intermediates, this transformation does not proceed via a carbene intermediate, nor does it require the presence of a transition‐metal catalyst.

Holmberg‐Douglas, Natalie↗
DOE OSTI2021

Selective acetate recognition and sensing using SWCNTs functionalized with croconamides

Croconamides are a new class of dual-hydrogen bond donors that have attracted interest in anion recognition and sensing applications due to their strong H-bond donation capability. In this work, we report chemiresistive sensors for the detection of anions based on poly(4-vinylpyridine) (P4VP)-wrapped single-walled carbon nanotubes (SWCNTs) functionalized with croconamide-based selectors. Model structures of asymmetric N,N-substituted croconamide selectors with N,N-substitutional groups of alkyl cationic pyridinium and electron-withdrawing moieties such as aniline (6) and 3,5-bis(trifluoromethyl)phenyl (7) groups were synthesized and their binding affinities for various anions were characterized using UV–vis and 1 H NMR titrations. Switchable binding of oxoanions was observed with selector 7, wherein HSO 4 – formed hydrogen bonding interactions and acetate (AcO – ) induced deprotonation of the NH- protons of the croconamide. Large sensitivity transitions were obtained toward AcO – for both P4VP-6-SWCNT (S = 95.68 ± 2.11 %) and P4VP-7-SWCNT (S = 140.91 ± 3.68 %) at 83.33 mM, which was attributed to deprotonation of the croconamide selectors upon addition of AcO – . In conclusion, three serial sensors were assembled in a sensor array that rapid and selective screening of AcO – was demonstrated against other oxoanions such as HSO 4 – and H 2 PO 4 – in real-time.

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

The Nature of Hololignin

Acid chlorite delignification is frequently used to obtain a mixture of cellulose and hemicellulose known as holocellulose from biomass. While a majority of lignin is removed after holocellulose pulping, there appears to be a minor fraction of lignin that is more resistant to acid chlorite treatment and remains in the holocellulose even after repeated delignification treatment. This type of lignin, defined as hololignin, has not been characterized, is likely to contribute to biomass recalcitrance and is clearly of fundamental interest to understand its structural characteristics. In this study, hololignin isolated from poplar holocellulose was characterized with a wide array of techniques including GPC, quantitative 13 C, DEPT-135, HSQC, and 31 P NMR. The results were then compared to those from milled wood lignin (MWL), the representative native lignin isolated from poplar. NMR analysis demonstrated a depletion of cinnamyl aldehyde, acetyl group, and decrease of p-hydroxybenzoate structural units in hololignin. An enrichment of condensed structures in hololignin was observed. Hololignin also had a significantly lower molecular weight than MWL. Finally, hololignin is relatively enriched in guaiacyl units and has a lower S/G ratio, lower β-O-4 ether linkages, fewer aliphatic and phenolic hydroxyl groups, and more carboxylic acid groups than MWL.

09 BIOMASS FUELS↗
DOE OSTI2020

Topological and thermoelectric properties of double antiperovskite pnictides

Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X 6 AA'B 2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an 'extended s' state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Embedded ensemble propagation for improving performance, portability, and scalability of uncertainty quantification on emerging computational architectures

In this study, quantifying simulation uncertainties is a critical component of rigorous predictive simulation. A key component of this is forward propagation of uncertainties in simulation input data to output quantities of interest. Typical approaches involve repeated sampling of the simulation over the uncertain input data, and can require numerous samples when accurately propagating uncertainties from large numbers of sources. Often simulation processes from sample to sample are similar and much of the data generated from each sample evaluation could be reused. We explore a new method for implementing sampling methods that simultaneously propagates groups of samples together in an embedded fashion, which we call embedded ensemble propagation. We show how this approach takes advantage of properties of modern computer architectures to improve performance by enabling reuse between samples, reducing memory bandwidth requirements, improving memory access patterns, improving opportunities for fine-grained parallelization, and reducing communication costs. We describe a software technique for implementing embedded ensemble propagation based on the use of C++ templates and describe its integration with various scientific computing libraries within Trilinos. We demonstrate improved performance, portability and scalability for the approach applied to the simulation of partial differential equations on a variety of CPU, GPU, and accelerator architectures, including up to 131,072 cores on a Cray XK7 (Titan).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Anaerobic Psychrophiles from Alaska, Antarctica, and Patagonia: Implications to Possible Life on Mars and Europa

Microorganisms preserved within the permafrost, glaciers, and polar ice sheets of planet Earth provide analogs for microbial life forms that may be encountered in ice or permafrost of Mars, Europa, Callisto, Ganymede, asteroids, comets or other frozen worlds in the Cosmos. The psychrophilic and psychrotolerant microbes of the terrestrial cryosphere help establish the thermal and temporal limitations of life on Earth and provide clues to where and how we should search for evidence of life elsewhere in the Universe. For this reason, the cold-loving microorganisms are directly relevant to Astrobiology. Cryo-preserved microorganisms can remain viable (in deep anabiosis) in permafrost and ice for millions of years. Permafrost, ice wedges, pingos, glaciers, and polar ice sheets may contain intact ancient DNA, lipids, enzymes, proteins, genes, and even frozen and yet viable ancient microbiota. Some microorganisms carry out metabolic processes in water films and brine, acidic, or alkaline channels in permafrost or ice at temperatures far below 0 T. Complex microbial communities live in snow, ice-bubbles, cryoconite holes on glaciers and ancient microbial ecosystems are cryopreserved within the permafrost, glaciers, and polar caps. In the Astrobiology group of the NASA Marshall Space Flight Center and the University of Alabama at Huntsville, we have employed advanced techniques for the isolation, culture, and phylogenetic analysis of many types of microbial extremophiles. We have also used the Environmental Scanning Electron Microscope to study the morphology, ultra-microstructure and chemical composition of microorganisms in ancient permafrost and ice. We discuss several interesting and novel anaerobic microorganisms that we have isolated and cultured from the Pleistocene ice of the Fox Tunnel of Alaska, guano of the Magellanic Penguin, deep sea sediments from the vicinity of the Rainbow Hydrothermal Vent and enrichment cultures from ice of the Patriot Hills of Antarctica. The microbial extremophiles recovered from permafrost, ice, cold pools and deep sea sediments may provide information relevant to the question of how and where we should search for evidence of extant or extinct microbial life elsewhere in the Cosmos.

Hoover, Richard B.↗
NASA NTRS2002

Anaerobic Psychrophiles from Alaska, Antarctica, and Patagonia: Implications to Possible Life on Mars and Europa

Microorganisms preserved within the permafrost, glaciers, and polar ice sheets of planet Earth provide analogs for microbial life forms that may be encountered in ice or permafrost of Mars, Europa, Callisto, Ganymede, asteroids, comets or other frozen worlds in the Cosmos. The psychrophilic and psychrotolerant microbes of the terrestrial cryosphere help establish the thermal and temporal limitations of life on Earth and provide clues to where and how we should search for evidence of life elsewhere in the Universe. For this reason, the cold-loving microorganisms are directly relevant to Astrobiology. Cryopreserved microorganisms can remain viable (in deep anabiosis) in permafrost and ice for millions of years. Permafrost, ice wedges, pingos, glaciers, and polar ice sheets may contain intact ancient DNA, lipids, enzymes, proteins, genes, and even frozen and yet viable ancient microbiota. Some microorganisms carry out metabolic processes in water films and brine, acidic, or alkaline channels in permafrost or ice at temperatures far below 0 C. Complex microbial communities live in snow, ice-bubbles, cryoconite holes on glaciers and ancient microbial ecosystems are cryopreserved within the permafrost, glaciers, and polar caps. In the Astrobiology group of the NASA Marshall Space Flight Center and the University of Alabama at Huntsville, we have employed advanced techniques for the isolation, culture, and phylogenetic analysis of many types of microbial extremophiles. We have also used the Environmental Scanning Electron Microscope to study the morphology, ultra-microstructure and chemical composition of microorganisms in ancient permafrost and ice. We discuss several interesting and novel anaerobic microorganisms that we have isolated and cultured from the Pleistocene ice of the Fox Tunnel of Alaska, guano of the Magellanic Penguin, deep-sea sediments from the vicinity of the Rainbow Hydrothermal Vent and enrichment cultures from ice of the Patriot Hills of Antarctica. The microbial extremophiles recovered from permafrost, ice, cold pools and deep-sea sediments may provide information relevant to the question of how and where we should search for evidence of extant or extinct microbial life elsewhere in the Cosmos.

Hoover, Richard B.↗
NASA NTRS2003

Foam on Tile Impact Modeling for the Space Shuttle Program

Following the breakup of the Space Shuttle Columbia during reentry a NASA-wide investigation team was formed to examine the probable damage inflicted on Orbiter Thermal Protection System (TPS) elements by impact of External Tank insulating foam projectiles. Our team was to apply rigorous, physics-based analysis techniques to help determine parameters of interest for an experimental test program, utilize validated codes to investigate the full range of impact scenarios, and use analysis derived models to predict aero-thermal-structural responses to entry conditions. We were to operate on a non-interference basis with the j Team, and were to supply significant findings to that team and to the Orbiter Vehicle Engineering Working Group, being responsive to any solicitations for support from these entities. The authors formed a working sub-group within the larger team to apply the Smooth Particle Hydrodynamics code SPHC to the damage estimation problem. Numerical models of the LI-900 TPS tiles and of the BX-250 foam were constructed and used as inputs into the code. Material properties needed to properly model the tiles and foam were obtained from other working sub-groups who performed tests on these items for this purpose. Two- and three- dimensional models of the tiles were constructed, including the glass outer layer, the densified lower layer of LI-900 insulation, the Nomex felt Strain Isolation Pad (SIP) mounting layer, and the underlying aluminum 2024 vehicle skin. A model for the BX-250 foam including porous compression, elastic rebound, and surface erosion was developed. Code results for the tile damage and foam behavior were extensively validated through comparison with the Southwest Research Institute (SwRI) foam-on-tile impact experiments carried out in 1999. These tests involved small projectiles striking individual tiles and small tile arrays. Following code and model validation we simulated impacts of larger ET foam projectiles on the TPS tile systems used on the wings of the orbiter. Tiles used on the Wing Acreage, the Main Landing Gear Door, and the Carrier Panels near the front edge of the wing were modeled. Foam impacts shot for the CAB investigation were modeled, as well as impacts at larger angles, including rapid rotation of the projectile, and with varying foam properties. General results suggest that foam impacts on tiles at about 500 mph could cause appreciable damage if the impact angle is greater than about 20 degrees. Some variations of the foam properties, such as increased brittleness or increased density could increase damage in some cases. Rapid (17 rps) rotation failed to increase the damage for the two cases considered. This does not rule out other cases in which the rotational energy might lead to an increase in tile damage, but suggests that in most cases rotation will not be an important factor. Similar models will be applied for other impacting materials, other velocities, and other geometries as part of the Return to Flight process.

Stellingwerf, R. F.↗
NASA NTRS2011

A Model of Reduced Kinetics for Alkane Oxidation Using Constituents and Species for N-Heptane

The reduction of elementary or skeletal oxidation kinetics to a subgroup of tractable reactions for inclusion in turbulent combustion codes has been the subject of numerous studies. The skeletal mechanism is obtained from the elementary mechanism by removing from it reactions that are considered negligible for the intent of the specific study considered. As of now, there are many chemical reduction methodologies. A methodology for deriving a reduced kinetic mechanism for alkane oxidation is described and applied to n-heptane. The model is based on partitioning the species of the skeletal kinetic mechanism into lights, defined as those having a carbon number smaller than 3, and heavies, which are the complement of the species ensemble. For modeling purposes, the heavy species are mathematically decomposed into constituents, which are similar but not identical to groups in the group additivity theory. From analysis of the LLNL (Lawrence Livermore National Laboratory) skeletal mechanism in conjunction with CHEMKIN II, it is shown that a similarity variable can be formed such that the appropriately non-dimensionalized global constituent molar density exhibits a self-similar behavior over a very wide range of equivalence ratios, initial pressures and initial temperatures that is of interest for predicting n-heptane oxidation. Furthermore, the oxygen and water molar densities are shown to display a quasi-linear behavior with respect to the similarity variable. The light species ensemble is partitioned into quasi-steady and unsteady species. The reduced model is based on concepts consistent with those of Large Eddy Simulation (LES) in which functional forms are used to replace the small scales eliminated through filtering of the governing equations; in LES, these small scales are unimportant as far as the overwhelming part of dynamic energy is concerned. Here, the scales thought unimportant for recovering the thermodynamic energy are removed. The concept is tested by using tabular information from the LLNL skeletal mechanism in conjunction with CHEMKIN II utilized as surrogate ideal functions replacing the necessary functional forms. The test reveals that the similarity concept is indeed justified and that the combustion temperature is well predicted, but that the ignition time is over-predicted, a fact traced to neglecting a detailed description of the processes leading to the heavies chemical decomposition. To palliate this deficiency, functional modeling is incorporated into this conceptual reduction in addition to the modeling the evolution of the global constituent molar density, the enthalpy evolution of the heavies, the contribution to the reaction rate of the unsteady lights from other light species and from the heavies, the molar density evolution of oxygen and water, and the mole fractions of the quasisteady light species. The model is compact in that there are only nine species-related progress variables. Results are presented showing the performance of the model for predicting the temperature and species evolution. The model reproduces the ignition time over a wide range of equivalence ratios, initial pressure, and initial temperature.

Harstad, Kenneth G.↗
DOE OSTI2018

Differences in fecal microbial metabolites and microbiota of children with autism spectrum disorders

Evidence supporting that gut problems are linked to ASD symptoms has been accumulating both in humans and animal models of ASD. Gut microbes and their metabolites may be linked not only to GI problems but also to ASD behavior symptoms. Despite this high interest, most previous studies have looked mainly at microbial structure, and studies on fecal metabolites are rare in the context of ASD. Thus, we aimed to detect fecal metabolites that may be present at significantly different concentrations between 21 children with ASD and 23 neurotypical children and to investigate its possible link to human gut microbiome. Using NMR spectroscopy and 16S rRNA gene amplicon sequencing, we examined metabolite profiles and microbial compositions in fecal samples, respectively. Of the 59 metabolites detected, isopropanol concentrations were significantly higher in feces of children with ASD after multiple testing corrections. We also observed similar trends of fecal metabolites to previous studies; children with ASD have higher fecal p-cresol and possibly lower GABA concentrations. In addition, Fisher Discriminant Analysis (FDA) with leave-out-validation suggested that a group of metabolites- caprate, nicotinate, glutamine, thymine, and aspartate- may potentially function as a biomarker to separate ASD participants from the neurotypical group (78% sensitivity and 81% specificity). Consistent with our previous Arizona cohort study, we also confirmed lower gut microbial diversity and reduced relative abundances of Prevotella copri in children with ASD. After multiple testing corrections, we also learned that relative abundances of Feacalibacterium prausnitzii and Haemophilus parainfluenzae were lower in feces of children with ASD. Despite a relatively short list of fecal metabolites, the data in this study support that children with ASD have altered metabolite profiles in feces when compared with neurotypical children and warrant further investigation of metabolites in larger cohorts.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Enhancement of magnetoresistance and ferromagnetic coupling in the complex perovskites CaCu{sub 3}(Mn{sub 4−x}Al{sub x})O{sub 12} (x = 0, 0.2, 0.4, and 0.6): A neutron diffraction study

New compounds of the series CaCu{sub 3}(Mn{sub 4−x}Al{sub x})O{sub 12} have been prepared under high pressure conditions (2 GPa), in the presence of KClO{sub 4} as oxidizing agent to stabilize Mn{sup 3+,4+} mixed valence. The polycrystalline samples have been characterized by x-ray diffraction, neutron powder diffraction (NPD), magnetic, and magnetotransport measurements. All the samples are cubic, space group Im-3. These oxides adopt a superstructure of ABO{sub 3} perovskite given by the long-range 1:3 ordering of Ca{sup 2+} and Cu{sup 2+} ions at the A sublattice. The NPD study for x = 0.4 shows that Al{sup 3+} ions are statistically distributed at the octahedral positions, being the (Mn,Al)O{sub 6} octahedra strongly tilted, with superexchange (Mn,Al)-O-(Mn,Al) angles of 142.1°. Also, neutron data clearly show that some Mn{sup 3+} ions (0.65(2) per formula) are located together with Cu{sup 2+} at the square-planar 6b positions. Regarding the magnetic properties, all the compounds present a spontaneous increase of the magnetization below T{sub C}, typical of ferro-or ferrimagnetic materials, with T{sub C} decreasing upon Al introduction. The magnetic structure determined from low-temperature NPD data unveils a ferromagnetic coupling between (Cu{sup 2+}, Mn{sup 3+}){sub 6b} spins and Mn{sub 8c} spins at octahedral positions; this is in contrast with the ferrimagnetic structure observed for RCu{sub 3}Mn{sub 4}O{sub 12} and CaCu{sub 3}Mn{sub 4}O{sub 12}, where an AFM coupling is observed between both magnetic sublattices. Interestingly, an enhancement of the magnetoresistance effect is observed for x = 0.2, well beyond that found for the parent compound. This effect, in materials subtly doped with non-magnetic elements at the Mn positions, may be of interest for applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗