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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Advanced Algorithms and High-Performance Testbed for Large-Scale Site Characterization and Subsurface Target Detecting Using Airborne Ground Penetrating SAR

A team of US Army Corps of Engineers, Omaha District and Engineering and Support Center, Huntsville, let Propulsion Laboratory (JPL), Stanford Research Institute (SRI), and Montgomery Watson is currently in the process of planning and conducting the largest ever survey at the Former Buckley Field (60,000 acres), in Colorado, by using SRI airborne, ground penetrating, Synthetic Aperture Radar (SAR). The purpose of this survey is the detection of surface and subsurface Unexploded Ordnance (UXO) and in a broader sense the site characterization for identification of contaminated as well as clear areas. In preparation for such a large-scale survey, JPL has been developing advanced algorithms and a high-performance restbed for processing of massive amount of expected SAR data from this site. Two key requirements of this project are the accuracy (in terms of UXO detection) and speed of SAR data processing. The first key feature of this testbed is a large degree of automation and a minimum degree of the need for human perception in the processing to achieve an acceptable processing rate of several hundred acres per day. For accurate UXO detection, novel algorithms have been developed and implemented. These algorithms analyze dual polarized (HH and VV) SAR data. They are based on the correlation of HH and VV SAR data and involve a rather large set of parameters for accurate detection of UXO. For each specific site, this set of parameters can be optimized by using ground truth data (i.e., known surface and subsurface UXOs). In this paper, we discuss these algorithms and their successful application for detection of surface and subsurface anti-tank mines by using a data set from Yuma proving Ground, A7, acquired by SRI SAR.

Fijany, Amir↗
NASA NTRS2013

Pre-industrial to End 21st Century Projections of Tropospheric Ozone from the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP)

Present day tropospheric ozone and its changes between 1850 and 2100 are considered, analysing 15 global models that participated in the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP). The ensemble mean compares well against present day observations. The seasonal cycle correlates well, except for some locations in the tropical upper troposphere. Most (75 %) of the models are encompassed with a range of global mean tropospheric ozone column estimates from satellite data, but there is a suggestion of a high bias in the Northern Hemisphere and a low bias in the Southern Hemisphere, which could indicate deficiencies with the ozone precursor emissions. Compared to the present day ensemble mean tropospheric ozone burden of 337+/-23 Tg, the ensemble mean burden for 1850 time slice is approx. 30% lower. Future changes were modelled using emissions and climate projections from four Representative Concentration Pathways (RCPs). Compared to 2000, the relative changes in the ensemble mean tropospheric ozone burden in 2030 (2100) for the different RCPs are: −4% (−16 %) for RCP2.6, 2% (−7%) for RCP4.5, 1% (−9%) for RCP6.0, and 7% (18 %) for RCP8.5. Model agreement on the magnitude of the change is greatest for larger changes. Reductions in most precursor emissions are common across the RCPs and drive ozone decreases in all but RCP8.5, where doubled methane and a 40-150% greater stratospheric influx (estimated from a subset of models) increase ozone. While models with a high ozone burden for the present day also have high ozone burdens for the other time slices, no model consistently predicts large or small ozone changes; i.e. the magnitudes of the burdens and burden changes do not appear to be related simply, and the models are sensitive to emissions and climate changes in different ways. Spatial patterns of ozone changes are well correlated across most models, but are notably different for models without time evolving stratospheric ozone concentrations. A unified approach to ozone budget specifications and a rigorous investigation of the factors that drive tropospheric ozone is recommended to help future studies attribute ozone changes and inter-model differences more clearly.

Troposphere↗
NASA NTRS2016

Suited and Unsuited Hybrid III Impact Testing and Finite Element Model Characterization

NASA spacecraft design requirements for occupant protection are a combination of the Brinkley Dynamic Response Criteria and injury assessment reference values (IARV) extracted from anthropomorphic test devices (ATD). For the ATD IARVs, the requirements specify the use of the 5th percentile female Hybrid III and the 95th percentile male Hybrid III. Each of these ATDs is required to be fitted with an articulating pelvis (also known as the aerospace pelvis) and a straight spine. The articulating pelvis is necessary for the ATD to fit into spacecraft seats, while the straight spine is required as injury metrics for vertical accelerations are better defined for this configuration. Sled testing of the Hybrid III 5th Percentile Female Anthropomorphic Test Device (ATD) was performed at Wright-Patterson Air Force Base (WAPFB). Two 5th Percentile ATDs were tested, the Air Force Research Lab (AFRL) and NASA owned Hybrid III ATDs with aerospace pelvises. Testing was also conducted with a NASA-owned 95th Percentile Male Hybrid III with aerospace pelvis at WPAFB. Testing was performed using an Orion seat prototype provided by Johnson Space Center (JSC). A 5-point harness comprised of 2 inch webbing was also provided by JSC. For suited runs, a small and extra-large Advanced Crew Escape System (ACES) suit and helmet were also provided by JSC. Impact vectors were combined frontal/spinal and rear/lateral. Some pure spinal and rear axis testing was also performed for model validation. Peak accelerations ranged between 15 and 20-g. This range was targeted because the ATD responses fell close to the IARV defined in the Human-Systems Integration Requirements (HSIR) document. Rise times varied between 70 and 110 ms to assess differences in ATD responses and model correlation for different impact energies. The purpose of the test series was to evaluate the Hybrid III ATD models in Orion-specific landing orientations both with and without a spacesuit. The results of these tests were used by the NASA Engineering and Safety Center (NESC) to validate the finite element model (FEM) of the Hybrid III 5th Percentile Female ATD. Physical test data was compared to analytical predictions from simulations, and modelling uncertainty factors have been determined for each injury metric. Additionally, the test data has been used to further improve the FEM, particularly in the areas of the ATD preload, harness, and suit and helmet effects.

Lawrence, C.↗
NASA NTRSDate not supplied

Effects of Heat Transfer Coefficient Variation on Nuclear Thermal Propulsion Engine Performance

A physics-based Nuclear Thermal Propulsion (NTP) Testing Reference Design (TRD) power balance model was coded in Simulink to investigate engine performance for various design and parameter modifications. Since the primary mode of heat transfer in NTP engines is convective, the convective heat transfer coefficient (HTC) is a key parameter that requires accurate representation. The industry standard Westinghouse correlation has an uncertainty of ±20% which was investigated in this study. The results showed that a 20% decrease in the HTC led to a 4.14% increase in maximum fuel temperature while a 20% decrease in the HTC led to a 1.81% decrease in maximum fuel temperature suggesting that narrowing the uncertainty of this correlation through experimental work would be a critical step in the development of NTP engines. Furthermore, a maximum fuel temperature relationship with specific impulse was developed for the TRD engine which showed potential engine operation between specific impulse values of 715 and 900 seconds with minimal changes to the engine design. This graph could be useful for high level vehicle performance estimations for fuel types with different maximum operating temperatures.

Heat Transfer Coefficient↗
NASA NTRSDate not supplied

Effects of Varying the Heat Transfer Coefficient on Engine Performance

A physics-based Nuclear Thermal Propulsion (NTP) Testing Reference Design (TRD) power balance model was coded in Simulink to investigate engine performance for various design and parameter modifications. Since the primary mode of heat transfer in NTP engines is convective, the convective heat transfer coefficient (HTC) is a key parameter that requires accurate representation. The industry standard Westinghouse correlation has an uncertainty of ±20% which was investigated in this study. The results showed that a 20% decrease in the HTC led to a 4.14% increase in maximum fuel temperature while a 20% decrease in the HTC led to a 1.81% decrease in maximum fuel temperature suggesting that narrowing the uncertainty of this correlation through experimental work would be a critical step in the development of NTP engines. Furthermore, a maximum fuel temperature relationship with specific impulse was developed for the TRD engine which showed potential engine operation between specific impulse values of 715 and 900 seconds with minimal changes to the engine design. This graph could be useful for high level vehicle performance estimations for fuel types with different maximum operating temperatures.

Heat Transfer Coefficient↗
DOE OSTI2016

Local Doppler broadening effects from thermal neutrons during transient testing

Doppler broadening refers to the changing of a nuclear cross-section as a response to kinetic energy changes from interaction on a single-nucleus level. Interactions between irradiated particles causes a change in vibration of the nucleus, which is commonly correlated to the overall material's temperature, affecting how irradiate materials interact with additional incident particles. This phenomenon poses unique problems when specifically addressing transient conditions in the Transient Reactor Test Facility (TREAT) at Idaho National Laboratories (INL) because the facility is mainly concerned with in the thermal energy range (velocities beneath 2200 m/s) interacting with a plethora of alloyed metals inserted into the experimental test train slot of the facility. This work investigates the past validation of codes for on-the-fly (OTF) Doppler broadening programs and cross references them with experiments to determine the thermal range and limitations of the TREAT facility for transient conditions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Investigating the Theranostic Potential of Elementally Matched [ 43 Sc]Sc-PSMA-617 and [ 47 Sc]Sc-PSMA-617

The theranostic approach, which employs diagnostic radiopharmaceuticals to select patients who would benefit from targeted radiotherapy agents, has become an invaluable strategy for effective medical care. Scandium radionuclides offer the advantage of forming elementally matched and chemically identical diagnostic and therapeutic compounds, making them ideal candidates for this strategy. PSMA-617 is an established prostate-specific membrane antigen targeting agent and can be used as a proof of concept to investigate 43 Sc, the diagnostic nuclide, and 47 Sc, the therapeutic nuclide, as a theranostic pair. Methods: Cellular uptake, competitive binding assays, and internalization studies were carried out using LNCaP or PC-3 cell lines. [ 43 Sc]Sc-PSMA-617 was used in PET imaging studies in LNCaP or PC-3 tumor models, with time points ranging from 1–9 h. LNCaP tumor-bearing mice injected with [ 47 Sc]Sc-PSMA-617 were imaged using SPECT up to 48 h. A longitudinal study was carried out using LNCaP tumor-bearing mice imaged with [ 43 Sc]Sc-PSMA-617 prior to receiving a therapeutic dose of [ 47 Sc]Sc-PSMA-617. Results: 43 Sc and 47 Sc were incorporated into PSMA-617 at radiochemical yields of >99%. Cellular uptake studies demonstrated high uptake and specificity to PSMA receptors for [ 47 Sc]Sc-PSMA-617. In vivo PET studies showed specificity of [ 43 Sc]Sc-PSMA-617 while SPECT studies demonstrated tumor retention of [ 47 Sc]Sc-PSMA-617 up to 48 h. [ 47 Sc]Sc-PSMA-617 demonstrated therapeutic efficacy by delaying tumor growth and increasing survival rates from a single administered dose in xenograft models. More importantly, the PET results from [ 43 Sc]Sc-PSMA-617 PET were highly correlated with the therapeutic response from [ 47 Sc]Sc-PSMA-617, showing that 43 Sc PET data can predict therapeutic outcomes in individual animals from 47 Sc agents, even in animals sharing a genetic background and implanted with tumors from the same cell line. Conclusions: Two chemically identical, PSMA-targeting radioscandium pharmaceuticals demonstrated in vivo stability, specificity and retention in PSMA+ tumor models. A theranostic study showed that a higher 43 Sc PET SUVmean was strongly correlated to therapeutic response from the 47 Sc agent, demonstrating that 43 Sc and 47 Sc can be used as an elementally matched theranostic pair.

Biodistribution↗
DOE OSTI2020

Mechanical and Thermophysical Properties of 3D-Printed SiC-FY20

In the Transformational Challenge Reactor (TCR), the fuel blocks consist of an additively-manufactured silicon carbide (SiC) matrix and uranium nitride tristructural isotropic (UN TRISO) fuel particles, which are stacked to form fuel columns. The SiC matrix is manufactured using binderjet 3D printing followed by loading the TRISO fuel particles and the chemical vapor infiltration (CVI) process. Because the fuel matrix is a primary component of the TCR core and its response to mechanical and thermal loads during operation is one of the most influential factors on the integrity of TCR core, testing and evaluation have focused on producing mechanical and thermophysical properties data for the binderjet/CVI SiC. Mechanical and thermophysical properties were measured from various types of specimens printed for two or three orientations, which included equibiaxial flexural failure strength, elastic constants, thermal diffusivity and conductivity, density, and the coefficient of thermal expansion. Flexural failure strength datasets showed similar Weibull distributions regardless of sample variants including different orientations. The mean failure strengths of the 3D-printed SiC variants were in the range of 286–306 MPa, which are 22–27% lower than that of the CVD SiC. Thermophysical test results showed that specific heat and thermal expansion are not sensitive to the build directions of SiC samples, while thermal diffusivity is highly dependent on the build direction and can be correlated to the anisotropic character of the 3D-printed SiC. This report also includes discussions on the uniaxial tensile properties of the as-printed SiC before CVI and on ongoing efforts for irradiation effects studies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Predicting Patient-specific Dosimetric Benefits of Proton Therapy for Skull-base Tumors Using a Geometric Knowledge-based Method

Purpose: To predict the organ at risk (OAR) dose levels achievable with proton beam therapy (PBT), solely based on the geometric arrangement of the target volume in relation to the OARs. A comparison with an alternative therapy yields a prediction of the patient-specific benefits offered by PBT. This could enable physicians at hospitals without proton capabilities to make a better-informed referral decision or aid patient selection in model-based clinical trials. Methods and Materials: Skull-base tumors were chosen to test the method, owing to their geometric complexity and multitude of nearby OARs. By exploiting the correlations between the dose and distance-to-target in existing PBT plans, the models were independently trained for 6 types of OARs: brainstem, cochlea, optic chiasm, optic nerve, parotid gland, and spinal cord. Once trained, the models could estimate the feasible dose–volume histogram and generalized equivalent uniform dose (gEUD) for OAR structures of new patients. The models were trained using 20 patients and validated using an additional 21 patients. Validation was achieved by comparing the predicted gEUD to that of the actual PBT plan. Results: The predicted and planned gEUD were in good agreement. Considering all OARs, the prediction error was +1.4 ± 5.1 Gy (mean ± standard deviation), and Pearson's correlation coefficient was 93%. By comparing with an intensity modulated photon treatment plan, the model could classify whether an OAR structure would experience a gain, with a sensitivity of 93% (95% confidence interval: 87%-97%) and specificity of 63% (95% confidence interval: 38%-84%). Conclusions: We trained and validated models that could quickly and accurately predict the patient-specific benefits of PBT for skull-base tumors. Similar models could be developed for other tumor sites. Such models will be useful when an estimation of the feasible benefits of PBT is desired but the experience and/or resources required for treatment planning are unavailable.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1999

The Special Sensor Microwave Imager Wind Dataset: A Source of Quantitative Information for the Ocean-to-Land Advection

It is well recognized that advection from the North Atlantic has a profound effect on the climatic conditions in central Europe. A new dataset of the ocean-surface winds, derived from the Special Sensor Microwave Imager, SSM/1, is now available. This satellite instrument measures the wind speed, but not the direction. However, variational analysis developed at the Data Assimilation Office, NASA Goddard Space Flight Center, by combining the SSM/I measurements with wind vectors measured from ships, etc., produced global maps of the ocean surface winds suitable for climate analysis. From this SSM/I dataset, a specific index I(sub na) of the North Atlantic surface winds has been developed, which pertinently quantifies the low-level advection into central Europe. For a selected time-period, the index I(sub na) reports the average of the amplitude of the wind, averaging only the speed when the direction is from the southwest (when the wind is from another direction, the contribution counts to the average as zero speed). Strong correlations were found between February I(sub na) and the surface air temperatures in Europe 50-60 deg N. In the present study, we present the correlations between I(sub na) and temperature I(sub s), and also the sensitivity of T(sub s), to an increase in I(sub na), in various seasons and various regions. We specifically analyze the flow of maritime-air from the North Atlantic that produced two extraordinary warm periods: February 1990, and early-winter 2000/2001. The very cold December 2001 was clearly due to a northerly flow. Our conclusion is that the SSM/I dataset is very useful for providing insight to the forcing of climatic fluctuations in Europe.

Otterman, J.↗
DOE OSTI2016

CASL COBRA-TF improvements for PWR DNB analysis

COBRA-TF (CTF) is a thermal hydraulic (T/H) subchannel code using either three-dimensional (3D) Cartesian or subchannel coordinate formulations for two-phase fluid flow and heat transfer solutions. CTF has been improved under the Consortium for Advanced Simulation of Light Water Reactors (CASL) program for Pressurized Water Reactor (PWR) applications, including software optimization, new closure models, pre- and post-processing and parallelization for modeling full reactor core T/H responses under normal operating and accident conditions. As a result of collaboration among CASL partners including the Westinghouse Electric Company, the Oak Ridge National Laboratory (ORNL), and the Sandia National Laboratories, additional modeling improvements were made to CTF specifically for PWR Departure from Nucleate Boiling (DNB) analysis, including a code option to evaluate fuel thermal margin in terms of DNB Ratio (DNBR) and an axial shape factor to account for effect of non-uniform axial power distribution on DNB. Multiple DNB correlations are now linked with CTF for different applications, including the Westinghouse proprietary WRB-1 correlation for fuel designs containing mixing vane grid spacers. The improved CTF code with the WRB-1 correlation (CTF/WRB-1) was validated using the DNB data from the PWR Subchannel Bundle Tests (PSBT). In addition to the comparison with the test data, the CTF/WRB-1 DNBR results and the associated local fluid conditions were compared to the results of the Westinghouse T/H design code, VIPRE-W, which is an enhanced version of the VIPRE-01 code originally developed by the Electric Power Research Institute (EPRI). The comparisons showed that CTF/WRB-1 DNBR predictions are in good agreement with the VIPRE-W results within the applicable range of the DNB correlation. A model sensitivity study was performed to confirm that the CTF void drift model had an insignificant effect on DNBR under the steam line break (SLB) low pressure condition. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Effects of chemical composition and physicochemical properties of poplar biomass on the performance of 3D printed poplar-reinforced PLA materials

Lignocellulosic biomass has been well-acknowledged as a filler for making 3D printed composites. The technical performances of composites were influenced by the characteristics of the components. The correlations between poplar biomass properties and the mechanical and thermal performances of the 3D printed poplar-plastic composites were investigated. The characteristics of poplar were modified by different pretreatment methods, including using hot water, dilute acid, and organic solvent (organosolv), and each treated poplar biomass was applied as a filler in a polylactic acid (PLA) polymer matrix to produce eco-friendly materials. These solvent pretreatments increased the hydrophobicity and surface area of poplar. Organosolv treated poplar showed the highest cellulose content and significantly increased Young's modulus of its biocomposites. Principal component analysis revealed that the specific surface area and water contact angle of biomass contributed to the thermal stability of biocomposites. Additionally, the degree of polymerization of cellulose and xylan content within the biomass correlated with the biocomposites' break stress. Notably, the crystallinity of biocomposites impacted the modulus of these materials. The reported relationships between biomass characteristics and 3D printed composite behaviors provide guidance for optimizing biomass processing in biocomposite applications.

Ji, Anqi [State Univ. of New York (SUNY), Syracuse↗
DOE OSTI2019

Pathological variants of hepatocellular carcinoma on MRI: emphasis on histopathologic correlation

Hepatocellular carcinoma (HCC) is a unique tumor because it is one of the few cancers which can be treated based on imaging alone. Magnetic resonance imaging (MRI) carries higher sensitivity and specificity for the diagnosis of HCC than either computed tomography (CT) or ultrasound. MRI is imaging modality of choice for the evaluation of complex liver lesions and HCC because of its inherent ability to depict cellularity, fat, and hepatocyte composition with high soft tissue contrast. The imaging features of progressed HCC are well described. However, many HCC tumors do not demonstrate classical imaging features, posing a diagnostic dilemma to radiologists. Some of these can be attributed to variations in tumor biology and histology, which result in radiological features that differ from the typical progressed HCC. This pictorial review seeks to demonstrate the appearance of different variants of HCC on MRI imaging, in relation to their histopathologic features.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Bump-and-Hole Engineering Identifies Specific Substrates of Glycosyltransferases in Living Cells

Studying posttranslational modifications classically relies on experimental strategies that oversimplify the complex biosynthetic machineries of living cells. Protein glycosylation contributes to essential biological processes, but correlating glycan structure, underlying protein, and disease-relevant biosynthetic regulation is currently elusive. Here, we engineer living cells to tag glycans with editable chemical functionalities while providing information on biosynthesis, physiological context, and glycan fine structure. We introduce a non-natural substrate biosynthetic pathway and use engineered glycosyltransferases to incorporate chemically tagged sugars into the cell surface glycome of the living cell. We apply the strategy to a particularly redundant yet disease-relevant human glycosyltransferase family, the polypeptide N-acetylgalactosaminyl transferases. This approach bestows a gain-of-chemical-functionality modification on cells, where the products of individual glycosyltransferases can be selectively characterized or manipulated to understand glycan contribution to major physiological processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Thermodynamics of a dilute XX chain in a field

Gapless phases in ground states of low-dimensional quantum spin systems are rather ubiquitous. Their peculiarity is a remarkable sensitivity to external perturbations due to permanent criticality of such phases manifested by a slow (power-low) decay of pair correlations and the divergence of the corresponding susceptibility. A strong influence of various defects on the properties of the system in such a phase can then be expected. Here, we consider the influence of vacancies on the thermodynamics of the simplest quantum model with a gapless phase, the isotropic spin-1/2 XX chain. The existence of the exact solution of this model gives a unique opportunity to describe in detail the dramatic effect of dilution on the gapless phase—the appearance of an infinite series of quantum phase transitions resulting from level crossing under the variation of a longitudinal magnetic field. We calculate the jumps in the field dependences of the ground-state longitudinal magnetization, susceptibility, entropy, and specific heat appearing at these transitions and show that they result in a highly nonlinear temperature dependence of these parameters at low T. Also, the effect of enhancement of the magnetization and longitudinal correlations in the dilute chain is established. The changes of the pair spin correlators under dilution are also analyzed. The universality of the mechanism of the quantum transition generation suggests that similar effects of dilution can also be expected in gapless phases of other low-dimensional quantum spin systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Correlated metals and unconventional superconductivity in rhombohedral trilayer graphene: A renormalization group analysis

Here, motivated by recent experimental observations of correlated metallic phases and superconductivity in rhombohedral trilayer graphene (RTG), we perform an unbiased study of electronic ordering instabilities in hole-doped RTG. Specifically, we focus on electronic states energetically proximate to Van Hove singularities (VHSs), where a large density of states promotes different interaction-induced symmetry-breaking electronic orders. To resolve the Fermi surface near VHSs, we construct a fermionic hot-spot model and demonstrate that a perpendicular electric field can tune different nesting structures of the Fermi surface. Subsequently, we apply a renormalization group analysis to describe the low-energy phase diagrams of our model under both short-range repulsive interactions as well as realistic (long-range) Coulomb interactions. Our analysis shows instabilities towards either intervalley coherent metallic phases or superconducting phases. The dominant pairing channel depends crucially on the nature of Fermi surface nesting—repulsive Coulomb interaction favors spin-singlet d-wave pairing for relatively small displacement field and spin-singlet i-wave pairing for larger displacement field. We argue that the phase diagram of RTG can be well-understood by modeling the realistic Coulomb interaction as the sum of repulsive density-density interaction and ferromagnetic spin-triplet intervalley coherence (IVC) Hund's coupling, while phonon-mediated electronic interactions have a negligible effect on this system, in sharp contrast to twisted graphene multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Nonequilibrium electron and lattice dynamics of strongly correlated Bi 2 Sr 2 CaCu 2 O 8+δ single crystals

Here, the interplay between the electronic and lattice degrees of freedom in nonequilibrium states of strongly correlated systems has been debated for decades. Although progress has been made in establishing a hierarchy of electronic interactions with the use of time-resolved techniques, the role of the phonons often remains in dispute, a situation highlighting the need for tools that directly probe the lattice. We present the first combined megaelectron volt ultrafast electron diffraction and time- and angle-resolved photoemission spectroscopy study of optimally doped Bi 2 Sr 2 CaCu 2 O 8+δ . Quantitative analysis of the lattice and electron subsystems’ dynamics provides a unified picture of nonequilibrium electron-phonon interactions in the cuprates beyond the N-temperature model. The work provides new insights on the specific phonon branches involved in the nonequilibrium heat dissipation from the high-energy Cu–O bond stretching “hot” phonons to the lowest-energy acoustic phonons with correlated atomic motion along the <110> crystal directions and their characteristic time scales. It reveals a highly nonthermal phonon population during the first several picoseconds after the photoexcitation. The approach, taking advantage of the distinct nature of electrons and photons as probes, is applicable for studying energy relaxation in other strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Diversity of Chemical Bonding and Oxidation States in MS 4 Molecules of Group 8 Elements

The geometric and electronic ground-state structures of six MS 4 molecules (M = group-8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density-functional and correlated wave-function approaches. The MS 4 species are compared to analogous MO 4 species recently investi-gated (Inorg. Chem. 2016, 55: 4616). Metal oxidation state (MOS) of high value VIII appears in low- spin singlet Td geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas low MOS=II appears in high- spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules have intermediate MOS values, containing S 2- , S 2 2- , S2 1- (and resp. O 2- -, O 1- , O 2 2- , O 2 1- ) ligands, bonded by ionic, covalent and correlative contributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗