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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Measurement of forward-backward multiplicity correlations in lead-lead, proton-lead, and proton-proton collisions with the ATLAS detector

Two-particle pseudorapidity correlations are measured in √ s NN = 2.76TeV Pb + Pb, √ s NN = 5.02TeV p + Pb, and √s = 13 TeV pp collisions at the Large Hadron Collider (LHC), with total integrated luminosities of approximately 7μb –1 , 28 nb –1 , and 65 nb –1 , respectively. The correlation function C N (η 1 ,η 2 ) is measured as a function of event multiplicity using charged particles in the pseudorapidity range |η| < 2.4. The correlation function contains a significant short-range component, which is estimated and subtracted. After removal of the short-range component, the shape of the correlation function is described approximately by 1 + < a2 1 > 1/2 η 1 η 2 in all collision systems over the full multiplicity range. The values of < a 2 1 > 1/2 are consistent for the opposite-charge pairs and same-charge pairs, and for the three collision systems at similar multiplicity. The values of < a 2 1 > 1/2 and the magnitude of the short-range component both follow a power-law dependence on the event multiplicity. Here, the short-range component in p + Pb collisions, after symmetrizing the proton and lead directions, is found to be smaller at a given η than in pp collisions with comparable multiplicity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Interaction between deca-BDE and hepatic deiodinase in a highly PBDE-exposed bird

Highlights: • Ring-billed gulls breeding in Montreal area are highly exposed to deca-BDE. • We studied biotransformation of deca-BDE and interaction with deiodinases. • No in vitro degradation of deca-BDE was observed using liver microsomes. • Deca-BDE interacted with deiodinase activity at the medium concentration. • Liver deca-BDE concentrations were correlated with plasma thyroid hormone levels. Studies have shown that debromination of the major component in the deca-brominated diphenyl ether mixture (deca-BDE), BDE-209, occurs in vivo in birds. Recent work from our laboratory on breeding ring-billed gulls (Larus delawarensis) exposed to elevated PBDE concentrations in the densely-populated metropolis of Montreal (Canada) further suggests that BDE-209 debromination is potentially catalyzed by deiodinases in liver microsomes. The first objective of this study was to determine if type 1 deiodinase (D1) was involved in the in vitro debromination of BDE-209 in liver microsomes of ring-billed gulls. The second objective was to determine if there was an interaction between D1 and BDE-209 using an in vitro D1 activity assay. No depletion of BDE-209 was observed in gull liver microsomes. A significant 42% increase in total D1 activity was found in gull liver microsomes at the medium BDE-209 concentration (1.0 nM), although not at the low (0.5 nM) or high (2.5 nM) concentrations, suggesting potential non-dose related interaction with D1. Moreover, no correlation was found between total D1 activity in liver microsomes and plasma thyroid hormone levels, although there was a negative relationship between plasma BDE-209 concentrations and FT{sub 3} levels. Results from this study suggest that debromination of BDE-209 did not occur using present in vitro assay conditions, although indicated potential interaction with D1 that may have implication on circulating thyroid hormone status.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

ACTS Ka-band Propagation Research in a Spatially Diversified Network with Two USAT Ground Stations

Congestion in the radio spectrum below 18 GHz is stimulating greater interest in the Ka (20/30 GHz) frequency band. Transmission at these shorter wavelengths is greatly influenced by rain resulting in signal attenuation and decreased link availability. The size and projected cost of Ultra Small Aperture Terminals (USATS) make site diversity methodology attractive for rain fade compensation. Separation distances between terminals must be small to be of interest commercially. This study measures diversity gain at a separation distance <5 km and investigates utilization of S-band weather radar reflectivity in predicting diversity gain. Two USAT ground stations, separated by 2.43 km for spatial diversity, received a continuous Ka-band tone sent from NASA Glenn Research Center via the Advanced Communications Technology Satellite (ACTS) steerable antenna beam. Received signal power and rainfall were measured, and Weather Surveillance Radar-1998 Doppler (WSR-88D) data were obtained as a measure of precipitation along the USAT-to-ACTS slant path. Signal attenuation was compared for the two sites, and diversity gain was calculated for fades measured on eleven days. Correlation of WSR-88D S-band reflectivity with measured Ka-band attenuation consisted of locating radar volume elements along each slant path, converting reflectivity to Ka-band attenuation with rain rate calculation as an intermediate step. Specific attenuation for each associated path segment was summed, resulting in total attenuation along the slant path. Derived Ka-band attenuation did not correlate closely with empirical data (r = 0.239), but a measured signal fade could be matched with an increase in radar reflectivity in all fade events. Applying a low pass filter to radar reflectivity prior to deriving Ka-band attenuation improved the correlation between measured and derived signal attenuation (r = 0.733). Results indicate that site diversity at small separation distances is a viable means of rain fade compensation, and that existing models underestimate diversity gain for a subtropical climate such as Florida. Also, filtered WSR-88D reflectivity can be used for optimizing diversity terminal placement by comparing derived Ka- band attenuation between the diversity sites.

Kalu, Alex↗
NASA NTRS1978

Trophic classification of Colorado lakes utilizing contact data, Landsat and aircraft-acquired multispectral scanner data

Multispectral scanner data, acquired over several Colorado lakes using Landsat-1 and aircraft, were used in conjunction with National Eutrophication Survey contact-sensed data to determine the feasibility of assessing lacustrine trophic levels. A trophic state index was developed using contact-sensed data for several trophic indicators (chlorophyll a, inverse of Secchi disk transparency, conductivity, total phosphorous, total organic nitrogen, algal assay yield). Relationships between the digitally processed multispectral scanner data, several trophic indicators, and the trophic index were examined using a supervised multispectral classification technique and regression techniques. Statistically significant correlations exist between spectral bands, several of the trophic indicators (chlorophyll a, Secchi disk transparency, total organic nitrogen), and the trophic state index. Color-coded photomaps were generated which depict the spectral aspects of trophic state. Multispectral scanner data acquired from satellite and aircraft platforms can be used to advantage in lake monitoring and survey programs.

Boland, D. H. P.↗
DOE OSTI2025

Helium Release During Fracture and Granular Fragmentation of Rocks

Geogenic Helium-4 ( 4 He) in-situ increases locally in regions of large deformation generated naturally or anthropogenically. This gas release by deformation is a potential geochemical precursor signal for subsurface deformation. To evaluate the applicability of 4 He degassing for correlating deformation in different lithologies, we conducted high force crush tests, up to 97,800 N axial load, to assess the total 4 He released during fragmentation of the rocks. We observed that the highest 4 He released occurred in the sedimentary rocks and that release correlated strongly with lithologic age and U/Th content. Microstructural changes of the pre- and post-test rocks indicate that the degree of grain size reduction relates directly to the total 4 He released during crushing. The range of in-place 4 He was calculated based XRF measurements of uranium and thorium in each lithology, with the results indicating that the majority of the trapped 4 He was not released. However, the 4 He released by deformation depended upon how the each rock deformed during deformation and the degree of grain size reduction. We postulate that 4 He precursor signals can be used to understand subsurface deformation only if geomechanical and geochemical conditions for 4 He enrichment in a lithology are met.

Deformation signals↗
NASA NTRS2016

Polarized View of Supercooled Liquid Water Clouds

Supercooled liquid water (SLW) clouds, where liquid droplets exist at temperatures below 0 C present a well known aviation hazard through aircraft icing, in which SLW accretes on the airframe. SLW clouds are common over the Southern Ocean, and climate-induced changes in their occurrence is thought to constitute a strong cloud feedback on global climate. The two recent NASA field campaigns POlarimeter Definition EXperiment (PODEX, based in Palmdale, California, January-February 2013) and Studies of Emissions and Atmospheric Composition, Clouds and Climate Coupling by Regional Surveys (SEAC4RS, based in Houston, Texas in August- September 2013) provided a unique opportunity to observe SLW clouds from the high-altitude airborne platform of NASA's ER-2 aircraft. We present an analysis of measurements made by the Research Scanning Polarimeter (RSP) during these experiments accompanied by correlative retrievals from other sensors. The RSP measures both polarized and total reflectance in 9 spectral channels with wavelengths ranging from 410 to 2250 nm. It is a scanning sensor taking samples at 0.8deg intervals within 60deg from nadir in both forward and backward directions. This unique angular resolution allows for characterization of liquid water droplet size using the rainbow structure observed in the polarized reflectances in the scattering angle range between 135deg and 165deg. Simple parametric fitting algorithms applied to the polarized reflectance provide retrievals of the droplet effective radius and variance assuming a prescribed size distribution shape (gamma distribution). In addition to this, we use a non-parametric method, Rainbow Fourier Transform (RFT),which allows retrieval of the droplet size distribution without assuming a size distribution shape. We present an overview of the RSP campaign datasets available from the NASA GISS website, as well as two detailed examples of the retrievals. In these case studies we focus on cloud fields with spatial features varying between glaciated and liquid phases at altitudes as high as 10 km, which correspond to temperatures close to the homogeneous freezing temperature of pure water drops (about -35 C or colder). The multimodal droplet size distributions retrieved from RSP data in these cases are consistent with the multi-layer cloud structure observed by correlative Cloud Physics Lidar (CPL) measurements.

Clouds↗
DOE OSTI2023

Fast correlation heating in moderately coupled electron–ion plasmas

If the electrons in a plasma are suddenly heated, the resulting change in Debye shielding causes the ion kinetic energy to quickly increase. For the first time, this correlation heating , which is much faster than collisional energy exchange, is rigorously derived for a moderately coupled, electron–ion plasma. The electron–ion mass ratio is taken to be the smallest parameter in the Bogoliubov–Born–Green–Kirkwood–Yvon hierarchy, smaller even than the reciprocal of the plasma parameter. This ordering differs from conventional kinetic theory by making the electron collision rates faster than the ion plasma frequency, which allows stronger coupling and makes the ion heating a function only of the total energy supplied to the electrons. The calculation uses known formulae for correlations in a two-temperature plasma, for which a new, elementary derivation is presented. Suprathermal ions may be created more rapidly by this mechanism than by ion–electron Coulomb collisions. This means that the use of a femtosecond laser pulse could potentially help to achieve ignition in certain fast ignition approaches to inertial confinement fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Reliability, biological variability, and accuracy of multi-frequency bioelectrical impedance analysis for measuring body composition components

Introduction Bioelectrical impedance analysis (BIA) systems are gaining popularity for use in research and fitness assessments as the technology improves and becomes more affordable and easier to use. Multifrequency BIA (MF-BIA) may improve accuracy and precision using octopolar contacts for segmental analyses. Purpose Evaluate reliability, biological variability, and accuracy of component measures (total body water, mass, and composition) of commercially available MF-BIA system (InBody 770, Cerritos, California, USA). Methods Fourteen healthy military-age adults were assessed by MF-BIA in duplicate on five laboratory visits across 3 weeks (10 measures each). Participants were evaluated at the same time of day after refraining from strenuous exercise (> 48 h), alcohol consumption (> 24 h), and caffeine, nicotine, and food (> 10 h). Systematic error (test–retest reliability) and biological variability (day-to-day reliability) were summarized by intraclass correlation coefficient (ICC) values determined for body mass (fat, fat-free, total) and body water (extracellular, intracellular, total). Body composition measurements derived from BIA on the second visit were also tested for accuracy compared to dual-energy x-ray absorptiometry (DXA). Results Test–retest reliability was very high for all measurements of whole-body water and mass (ICC ≥ 0.999) and high for regional body water and mass (ICC 0.973–1.000). Biological variability was observable with very minor differences between tests (same day) for total and regional body water (0.0–0.2 L) and total and regional body mass measurements (0.0–0.2 kg); while between day differences were slightly higher (0.0–0.5 L and 0.1–0.7 kg). Compared to DXA, the MF-BIA whole-body measures showed an offset in %BF (Bias −4.0 ± 2.8%; Standard error of the estimate (SEE), 2.6%), an overprediction for total body fat-free mass (Bias 2.8 ± 2.1 kg; SEE 2.2 kg) and an underprediction of total body fat mass (Bias −2.9 ± 2.0 kg; SEE 1.9 kg). Conclusion Under controlled conditions with fit and healthy men and women, this MF-BIA system has high methodological reliability and demonstrates stable day-to-day measurements of major body composition components. Previously reported ~3% body fat offset compared to criterion methods was again confirmed. Precision of the InBody 770 shows consistency and supports further testing of this specific device as a new military standards method and suitability across a wider range of %BF.

Nutrition & Dietetics↗
NASA NTRS1987

Overview of crew member energy expenditure during Shuttle Flight 61-8 EASE/ACCESS task performance

The energy expenditure of the Shuttle Flight 61-B crewmembers during the extravehicular performance of Experimental Assembly of Structures in EVA (EASE) and Assembly Concept of Construction of Space Structures (ACCESS) construction system tasks are reported. These data consist of metabolic rate time profiles correlated with specific EASE and ACCESS tasks and crew comments. Average extravehicular activity metabolic rates are computed and compared with those reported from previous Apollo, Shylab, and Shuttle flights. These data reflect total energy expenditure and not that of individual muscle groups such as hand and forearm. When correlated with specific EVA tasks and subtasks, the metabolic profile data is expected to be useful in planning future EVA protocols. For example, after experiencing high work rates and apparent overheating during some Gemini EVAs, it was found useful to carefully monitor work rates in subsequent flights to assess the adequacy of cooling garments and as an aid to preplanning EVA procedures. This presentation is represented by graphs and charts.

Horrigan, D. J.↗
DOE OSTI2023

tih_vqe [SWR-23-32]

This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Graf, Peter↗
DOE OSTI2021

Negative Ion Formation in Complex Heavy Systems

The project’s primary objective is to gain a fundamental theoretical understanding of the near-threshold electron attachment mechanism in low energy electron elastic scattering from complex heavy systems through the calculation of integral and differential cross sections and extract reliable electron affinities (EAs). The complex angular momentum (CAM), also known as Regge-pole methodology wherein is fully embedded the crucial electron-electron correlations and the core polarization interaction, is used for the investigations. Regge trajectories allow us to probe electron attachment at the fundamental level near threshold, thereby uncovering new manifestations, including the mechanism of nanocatalysis, and determine reliable EAs. Low-energy electron elastic scattering total cross sections (TCSs) for the lanthanide and actinide atoms and the fullerene molecules are calculated. From the TCSs ground, metastable and excited states anionic binding energies (BEs) are extracted and compared with the available measured and/or calculated EAs. Significantly, our calculated ground state anionic BEs correspond to the theoretically challenging to calculate EAs and they are used to assess the reliability of existing EAs. Doubly charged negative ions of atoms and molecules are proposed as novel tunable catalysts and demonstrated in the oxidation of water into peroxide. Negatively charged fullerene molecules are used to catalyze water oxidation to peroxide and water synthesis from H 2 and O 2 as well. Violation of time-reversal and particle-hole symmetries in strongly correlated Fermi systems are reviewed with the collaboration involving the International Laboratory of Fermi Condensation.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

Northwest Airlines flight experiments

An experiment was conducted in which real-time Total Ozone Mapping Spectrometer (TOMS) data was compared with Northwest Airlines upper air charts. It was demonstrated that the regions of steep gradient in total ozone corresponded with fronts in the upper troposphere, specifically breaks in the tropopause associated with jet streams. Other small scale structures in the ozone could be related to minor trough and ridge lines. This suggests that the relation between total ozone and tropopause height might apply even on relatively small scales, and an analysis produced high correlation coefficients provided that the air mass origin was considered. In a second test, cabin ozone mixing at 37,000 ft. varied from less than 100 ppb (300 DU total ozone) to greater than 300 ppb in a trough (400 DU total ozone). A third analysis showed that clear air turbulence was located where upper air fronts were in rapid motion as suggested by comparison of the 1200 UT synoptic charts and the ozone map taken about six hours later.

Krueger, Arlin J.↗
NASA NTRS1994

Energy budget measurements using eddy correlation and Bowen ratio techniques at the Kinosheo Lake tower site during the Northern Wetlands Study

Fluxes of heat and water vapor were measured on a 20-m tower at Kinosheo Lake in the Hudson Bay lowlands using eddy correlation and Bowen ratio energy balance techniques. The study period was June 25 to July 28, 1990. Measurements were made over a peat bog consisting of a mixture of sphagnum moss and lichen hummocks and black pools. About 200 m west of the tower were several shallow ponds. The hummocks had a dry, insulating surface and were underlain by an ice layer near 50 cm depth until mid-July. At the beginning of the period the black pools were covered with water, and although the free water gradually disappeared over the study period, they remained saturated to the end of July. The depth of peat near the tower was about 3 m. Despite the ice layer under the hummocks, their daytime surface temperatures were high, near 35 C, and after the middle of July, above 40 C. Inspection of temperature, precipitation, and radiation data showed that the midsummer period of 1990 was warmer, drier, and sunnier than usual at Moosonee and so by influence at Lake Kinosheo. When all the data were combined to yield average diurnal energy balance components, the eddy correlation fluxes accounted for 90% of the available energy. Latent heat flux averaged 46% of the total available energy and the sensible heat flux averaged 34%. Daytime Bowen ratios were near 1 for the experimental period, suggesting that the bog behaved more like a dryland than a wetland. Eddy correlation measurements of sensible heat and latent heat flux were less than those measured using the Bowen ratio energy balance technique, the average ratios being 0.81 and 0.86 respectively. These differences were possibly due to the difficulty in measuring energy balance components of net radiation and ground heat flux over the mosaic surface.

Den Hartog, G.↗
DOE OSTI2016

Rare‐Earth Dopant Effects on the Structural, Energetic, and Magnetic Properties of Alumina from First Principles

Density functional theory was used to study the effect of rare‐earth dopants on the structure, phase stability, and magnetic properties of α‐ and θ‐Al 2 O 3 . Lanthanide series rare‐earth dopants (Pr, Nd, Gd, Er, and Yb) were considered at a doping concentration of 0.83 at.%. Incorporation of rare‐earth dopants was found to increase the lattice parameters and exaggerate the local structural distortion around the dopant. The extent of local lattice distortion was correlated with the dopant ionic radii. The phase stability of rare‐earth‐doped Al 2 O 3 was assessed by comparing cohesive and defect formation energies for doped and undoped α‐ and θ‐Al 2 O 3 . Rare‐earth dopants increased the relative stability of the metastable θ‐Al 2 O 3 , although doped α‐Al 2 O 3 remained more stable. The total magnetic moment of the doped Al 2 O 3 was shown to correlate with the number of unpaired electrons. The magnetic moment was also found to be strongly localized on the rare‐earth dopant for Er, Gd, Nd, and Pr‐doped Al 2 O 3 . In contrast, the Yb dopant induced a delocalized magnetic moment on ~80% of the oxygen atoms. These results further the understanding of dopant incorporation mechanisms, as well as the doping effect on phase stability and magnetic properties that may be applied to advanced field‐assisted material synthesis and processing for enhanced properties.

Limmer, Krista R.↗
DOE OSTI2024

Local spin structure in the layered van der Waals materials MnPS 𝑥 ⁢Se 3−𝑥

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies in gaining a comprehensive understanding of the spin behavior in 2D materials. The low dimensionality motivates an understanding of the spin correlations over a wide length scale, from local to long-range order. In this context, we focus on the magnetism in bulk MnPSe 3 and MnPS 3 , 2D layered van der Waals antiferromagnetic semiconductors. These materials have similar honeycomb Mn layers and magnetic ordering temperatures, but distinct spin orientations and exchange interactions. Here, we utilize neutron scattering to gain deeper insights into the local magnetic structures and spin correlations in the paramagnetic and ordered phases by systematically investigating a MnPS 𝑥 ⁢Se 3−𝑥 (𝑥 = 0, 1, 1.5, 2, 3) series of powder samples using total neutron scattering measurements. By employing magnetic pair distribution function analysis, we unraveled the short-range magnetic correlations in these materials and explored how the nonmagnetic anion S/Se mixing impacts the magnetic correlations. The results reveal that the magnetism can be gradually tuned through alteration of the nonmagnetic S/Se content, which tunes the atomic structure. The change in magnetic structure is also accompanied by a control of the magnetic correlation length within the 2D honeycomb layers. Complimentary inelastic neutron scattering measurements allowed a quantification of the change in the magnetic exchange interactions for the series and further highlighted the gradual evolution of spin interactions in the series MnPS 𝑥 ⁢Se 3−𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Ultraviolet extinction and diffuse band strength correlations

Correlations between UV extinction parameters and diffuse band strengths are south, using a data base of 50 stars with recently measured extinction curves. A novel aspect of this study is that the basic dependence of most interstellar parameters on E(B-V) (or, nearly equivalently, on the total hydrogen column density) has been largely canceled out. After this cancellation, a weak correlation is found between the 4430 A diffuse band and the 2175 A extinction feature. No other correlations are found. These results support a molecular origin for the 5780 A and 6284 A bands. It is speculated that the correlation pattern found for the 4430 A band can be explained if this band originates in reactions on disordered grain surfaces.

Seab, C. G.↗
DOE OSTI2017

Oxygen-storage behavior and local structure in Ti-substituted YMnO{sub 3}

Hexagonal manganates RMnO{sub 3} (R=Y, Ho, Dy) have been recently shown to exhibit oxygen-storage capacities promising for three-way catalysts, air-separation, and related technologies. Here, we demonstrate that Ti substitution for Mn can be used to chemically tune the oxygen-breathing properties of these materials towards practical applications. Specifically, Y(Mn{sub 1−x}Ti{sub x})O{sub 3} solid solutions exhibit facile oxygen absorption/desorption via reversible Ti{sup 3+}↔Ti{sup 4+} and Mn{sup 3+}↔Mn{sup 4+} reactions already in ambient air at ≈400 °C and ≈250 °C, respectively. On cooling, the oxidation of both cations is accompanied by oxygen uptake yielding a formula YMn{sup 3+}{sub 1−x-y}Mn{sup 4+}{sub y}Ti{sup 4+}{sub x}O{sub 3+δ}. The presence of Ti promotes the oxidation of Mn{sup 3+} to Mn{sup 4+}, which is almost negligible for YMnO{sub 3} in air, thereby increasing the uptake of oxygen beyond that required for a given Ti{sup 4+} concentration. The reversibility of the redox reactions is limited by sluggish kinetics; however, the oxidation process continues, if slowly, even at room temperature. The extra oxygen atoms are accommodated by the large interstices within a triangular lattice formed by the [MnO{sub 5}] trigonal bipyramids. According to bond distances from Rietveld refinements using the neutron diffraction data, the YMnO{sub 3} structure features under-bonded Mn and even more severely under-bonded oxygen atoms that form the trigonal bases of the [MnO{sub 5}] bipyramids. The tensile bond strain around the 5-fold coordinated Mn site and the strong preference of Ti{sup 4+}(and Mn{sup 4+}) for higher coordination numbers likely provide driving forces for the oxidation reaction. Reverse Monte Carlo refinements of the local atomic displacements using neutron total scattering revealed how the excess oxygen atoms are accommodated in the structure by correlated local displacements of the host atoms. Large displacements of the under-bonded host oxygen atoms play a key part in this lattice-relaxation process, facilitating reversible exchange of significant amounts of oxygen with atmosphere. - Graphical abstract: Concurrent redox reactions involving Ti and Mn yield facile absorption/desorption of excess oxygen. - Highlights: • Concurrent redox reactions involving Ti and Mn yield oxygen absorption/desorption. • Excess oxygen is accommodated as interstitials via correlated atomic shifts. • Oxygen breathing is facilitated by the under-bonding of host Mn and O atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗