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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quasimolecular 𝐽 tet = 3/2 Moments in the Cluster Mott Insulator GaTa 4 ⁢Se 8

Quasimolecular orbitals in cluster Mott insulators provide a route to tailor exchange interactions, which may yield novel quantum phases of matter. Here, we demonstrate the cluster Mott character of the lacunar spinel GaTa 4 Se 8 using resonant inelastic x-ray scattering (RIXS) at the Ta L 3 edge. Electrons are fully delocalized over Ta 4 tetrahedra, forming quasimolecular J tet = 3/2 moments. The modulation of the RIXS intensity as function of the transferred momentum q allows us to determine the cluster wave function, which depends on competing intracluster hopping terms that mix states with different character. This mixed wave function is decisive for the macroscopic properties since it affects intercluster hopping and exchange interactions and furthermore renormalizes the effective spin-orbit coupling constant. The versatile wave function, tunable via intracluster hopping, opens a new perspective on the large family of lacunar spinels and cluster Mott insulators in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Electron Bifurcating Hydrogenases

The importance of electron-bifurcating enzymes is manifest by their ability to maximize energy efficiency. Specifically, they couple a downhill oxidation-reduction (redox) reaction with an uphill redox reaction. Since the rapid increase in the discovery of bifurcating enzymes starting in 2008, there has been interest in incorporating their mechanistic principles into artificial/semiartificial systems to drive chemically challenging reactions. This has yet to be achieved, partly because the details of electron bifurcation, i.e. mechanisms, are largely elusive. Nevertheless, much progress has been made in understanding reactivities, structures, and some mechanistic aspects of these enzymes. Notable examples are electron-bifurcating hydrogenases, which are the focus of this chapter. The chapter is organized as follows. Section 11.1 provides an overview of hydrogenases and electron bifurcation. In Section 11.2, some physiological roles of electron-bifurcating hydrogenases are highlighted. Additionally, electron-bifurcating subunit compositions and biochemical reactivities are comprehensively tabulated, and some key points/considerations about these are noted. In Section 11.3, we discuss the known structures of these enzymes, which provide insight into their complex arrangements of redox cofactors, such as iron-sulfur clusters. Also provided are tabulations and discussions of some biophysical properties of the cofactors. In Section 11.4, we discuss the mechanistic proposals of these enzymes, which are primarily based on structural information. Areas of research that are much needed are outlined in Section 11.5. We conclude on the note that what is learned from electron-bifurcating hydrogenases has applicability to other bifurcating enzymes, nonbifurcating analogs, and mechanistic enzymology at large.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Cluster Analysis of IRIS Spectroscopic Line Profiles and SDO/AIA EUV Emission in Observations and RMHD Simulations of the Solar Atmosphere

Spatially-resolved observations from the IRIS and SDO/AIA satellites, especially when coupled with realistic 3D RMHD simulations, are a powerful tool for analysis of processes in the solar chromosphere, transition region, and corona. However, the complexity of the data makes understanding the observations and modeling results difficult. In this work, we apply unsupervised clustering algorithms for analysis of observational and synthetic chromospheric Mg II h&k 2796Å&2803Å and transition region C II 1334Å&1335Å line profiles observed by IRIS, and extreme ultraviolet (EUV) emission observed by SDO/AIA, for various types of problems. The synthetic line profiles are computed for simulations of the quiescent solar atmosphere (using the StellarBox and RH1.5 codes). The K-Means clustering algorithm is applied, and the selection of an optimal number of clusters is supported by the average silhouette width technique. We discuss applications of the line profile clustering method to 1) visualization of computational and observational spectroscopic imaging data; 2) understanding of evolutionary trends and behavior patterns of quiet Sun emission and during solar flares; and 3) recognition of heating events and shock waves.

Sadykov, Viacheslav↗
DOE OSTI2021

Selective Oxidative Coupling of Amines Using Mesoporous MoO x Catalysts

In this paper, we report a synthesis method for highly porous molybdenum oxide via molybdenum-oxo cluster formation under acidic conditions providing extraordinary stability. Synthesized materials indicate higher valences of molybdenum as compared to the commercial standards as verified through X-ray photoelectron spectroscopy, electron paramagnetic resonance spectroscopy, and ultraviolet–visible spectroscopy. The formation of a 91% orthorhombic molybdenum oxide bulk structure was verified through powder X-ray diffraction analysis. The effect of the hydrogen peroxide solvent system was optimized to obtain pore diameters as big as 17.4 nm and pore volumes as high as 0.168 cm 3 /g. These materials serve as great catalysts providing excellent yields of imine via amine coupling, having first-order kinetics with a turnover number as good as 27.93 with a slight decrease to 22.04 even after the fourth cycles. Surface hydroxyl species on the catalyst aid in the solid acid catalysis to jump-start the reaction.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Dark matter, long-range forces, and large-scale structure

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. We discuss the astrophysical and cosmological implications of a long-range force coupled only to the dark matter and find rather tight constraints on its strength. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). We explore the consequent effects on the two-point correlation function, large-scale velocity flows, and microwave background anisotropies, for models with initial scale-invariant adiabatic perturbations and cold dark matter.

Gradwohl, Ben-Ami↗
NASA NTRS2003

Coupled Attitude and Orbit Dynamics and Control in Formation Flying Systems

Formation flying systems can range from global constellations offering extended service coverage to clusters of highly coordinated vehicles that perform distributed sensing. Recently, the use of groups of micro-satellites in the areas of near Earth explorations, deep space explorations, and military applications has received considerable attention by researchers and practitioners. To date, most proposed control strategies are based on linear models (e.g., Hill-Clohessy-Wiltshire equations) or nonlinear models that are restricted to circular reference orbits. Also, all models in the literature are uncoupled between relative position and relative attitude. In this paper, a generalized dynamic model is proposed. The reference orbit is not restricted to the circular case. In this formulation, the leader or follower satellite can be in either a circular or an elliptic orbit. In addition to maintaining a specified relative position, the satellites are also required to maintain specified relative attitudes. Thus the model presented couples vehicle attitude and orbit requirements. Orbit perturbations are also included. In particular, the J(sub 2) effects are accounted in the model. Finally, a sliding mode controller is developed and used to control the relative attitude of the formation and the simulation results are presented.

Yunjun Xu↗
DOE OSTI2024

Evaluation of phase change thermal storage in a cascade heat pump

Here this study proposes a low-global warming potential cascade heat pump system with integrated phase change material (PCM) for combined space heating and cooling. PCM is embedded in the intermediate heat exchanger that couples an outdoor R290 refrigerant circuit and an indoor CO 2 circuit. We used a clustering method to develop seasonally representative load and ambient temperature profiles for residential buildings in Minneapolis, Minnesota. We simulated the system peak shaving performance on the selected representative days, assuming three different PCM options including ice (0 °C), tetradecane (5.6 °C), and a commercially available PCM, SP9 (10.5 °C). The baseline was the same cascade system without thermal storage. We investigated the effect of both thermal energy storage capacity (kWh th ) and PCM transition temperature on system performance. The results show that higher thermal energy storage capacity shaves more electric energy until it reaches a maximum value set by the load characteristics of the building. SP9, with the highest transition temperature, shaves the most electric energy, while ice shaves the least. Moreover, ice has the highest charging cost, especially in the cooling season when the outdoor circuit has to operate at an evaporating temperature lower than 0 °C to make ice. Our results show that SP9 presents the lowest levelized cost of storage, closely followed by ice. A lower off-peak electricity rate benefits ice more than SP9 or tetradecane because ice has the largest charging cost penalty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Atomic-scale investigations of Ti 3 C 2 T x MXene surfaces

The family of two-dimensional (2D) carbides and/or nitrides, also known as MXenes, has generated great excitement within the scientific community and has been proposed for a wide variety of applications since its discovery. Despite this attention, there have been only limited studies of the atomically resolved local electronic and physical structure of MXene surfaces strongly affecting the physicochemical properties of these materials. Here, in this study, we report local structural, spectroscopic, and chemical investigations of the surfaces of Ti 3 C 2 T x flakes using scanning tunneling microscopy and spectroscopy, closely coupled to theoretical studies. Terminal groups are visualized and characterized, along with surface TiO 2 clusters formed upon exposure to air. Fundamental insight into the local electronic and chemical properties associated with different terminal groups on MXenes and their oxidation products is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Are Marine Low Cloud Droplet Concentrations Buffered by Entrained Aitken‐Mode Aerosol (Final Technical Report)

During the summertime, the high-latitude oceans come to life with green phytoplankton, which gain their energy from sunlight and are food for sea creatures small and large. When the phytoplankton are eaten or die, sulfur-rich gases are released under the ocean surface and mix into the air. Observations suggest that, over the Southern Ocean, frequent storms lift this air high into the atmosphere while raining out particulates like salt. As a result, the sulfur-rich air then spawns high concentrations of small ‘Aitken-mode’ aerosol particles. We hypothesize that these particles work their way down into the marine boundary layer, where they can replenish the supply of cloud-condensation nuclei scavenged by frequent precipitation. Further, this process maintains high concentrations of liquid cloud droplets in austral summer, promoting more sunlight to be reflected to space. We call this ‘Aitken buffering’. The primary objective of this project has been to document and test what role Aitken-mode aerosols play in clouds over the Southern Ocean and elsewhere. This effort has included three main components: 1) developing a computer model that realistically simulates the aerosol processes and the small-scale turbulent air motions that move aerosols around and create the clouds, 2) using that model to interpret and extend these observations for process understanding, by allowing different factors that contribute to the aerosol budget, such as surface wind speed, precipitation, surface gas exchange, etc. to be separated, and 3) studying Aitken-mode aerosol and its variability with a focus over the Southern Ocean and Antarctica, using data from Atmospheric Radiation Measurement (ARM) sites and other available observations. Initial computer studies in more idealized conditions found that elevated concentrations of Aitken-mode aerosols above the clouds could help prevent the breakup of those clouds by acting as cloud-condensation nuclei after they were entrained into the cloudy boundary layer. Simulations of a day during the ACE-ENA field campaign showed that Aitken-mode aerosols could also prevent cloud breakup under more realistic conditions. A new method that extracts information about Aitken-mode aerosols from measurements of aerosols onto which cloud droplets can form finds that Aitken-mode aerosols do vary seasonally over the Southern Ocean, with a peak in summertime, as described above. Other work during this project has focused on understanding how patterns of water vapor, clouds and precipitation are coupled within low-lying clouds over the oceans, and also on how cloud droplets cluster within clouds and how the distribution of cloud droplet sizes change as dry air is mixed into clouds, with the latter studies also using observations from ACE-ENA.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1988

Autonomous image data reduction by analysis and interpretation

Image data is a critical component of the scientific information acquired by space missions. Compression of image data is required due to the limited bandwidth of the data transmission channel and limited memory space on the acquisition vehicle. This need becomes more pressing when dealing with multispectral data where each pixel may comprise 300 or more bytes. An autonomous, real time, on-board image analysis system for an exploratory vehicle such as a Mars Rover is developed. The completed system will be capable of interpreting image data to produce reduced representations of the image, and of making decisions regarding the importance of data based on current scientific goals. Data from multiple sources, including stereo images, color images, and multispectral data, are fused into single image representations. Analysis techniques emphasize artificial neural networks. Clusters are described by their outlines and class values. These analysis and compression techniques are coupled with decision making capacity for determining importance of each image region. Areas determined to be noise or uninteresting can be discarded in favor of more important areas. Thus limited resources for data storage and transmission are allocated to the most significant images.

Eberlein, Susan↗
NASA NTRS1988

Autonomous image data reduction by analysis and interpretation

Image data is a critical component of the scientific information acquired by space missions. Compression of image data is required due to the limited bandwidth of the data transmission channel and limited memory space on the acquisition vehicle. This need becomes more pressing when dealing with multispectral data where each pixel may comprise 300 or more bytes. An autonomous, real time, on-board image analysis system for an exploratory vehicle such as a Mars Rover is developed. The completed system will be capable of interpreting image data to produce reduced representations of the image, and of making decisions regarding the importance of data based on current scientific goals. Data from multiple sources, including stereo images, color images, and multispectral data, are fused into single image representations. Analysis techniques emphasize artificial neural networks. Clusters are described by their outlines and class values. These analysis and compression techniques are coupled with decision-making capacity for determining importance of each image region. Areas determined to be noise or uninteresting can be discarded in favor of more important areas. Thus limited resources for data storage and transmission are allocated to the most significant images.

Eberlein, Susan↗
NASA NTRS1999

An Intercomparison Between Radar Reflectivity and the IR Cloud Classification Technique for the TOGA-COARE Area

Satellite infrared (IR) and visible (VIS) images from the Tropical Ocean Global Atmosphere - Coupled Ocean Atmosphere Response Experiment (TOGA-COARE) experiment are investigated through the use of Clustering Analysis. The clusters are obtained from the values of IR and VIS counts and the local variance for both channels. The clustering procedure is based on the standardized histogram of each variable obtained from 179 pairs of images. A new approach to classify high clouds using only IR and the clustering technique is proposed. This method allows the separation of the enhanced convection in two main classes: convective tops, more closely related to the most active core of the storm, and convective systems, which produce regions of merged, thick anvil clouds. The resulting classification of different portions of cloudiness is compared to the radar reflectivity field for intensive events. Convective Systems and Convective Tops are followed during their life cycle using the IR clustering method. The areal coverage of precipitation and features related to convective and stratiform rain is obtained from the radar for each stage of the evolving Mesoscale Convective Systems (MCS). In order to compare the IR clustering method with a simple threshold technique, two IR thresholds (Tir) were used to identify different portions of cloudiness, Tir=240K which roughly defines the extent of all cloudiness associated with the MCS, and Tir=220K which indicates the presence of deep convection. It is shown that the IR clustering technique can be used as a simple alternative to identify the actual portion of convective and stratiform rainfall.

Carvalho, L. M. V.↗
DOE OSTI2020

Tuning Irreversible Magnetoresistance in Pr 0.67 Sr 0.33 MnO 3 Film via Octahedral Rotation

Herein, the oxygen octahedral rotation around the out-of-plane axis is explored to study its effect on metastable status, magnetic cluster glass in manganite. The antiphase rotation around the out-of-plane axis (TiO 6 α Ο α Ο c – ) of SrTiO 3 enhances the Mn–O bond anisotropy along in-plane and out-of-plane directions and weakens the ferromagnetic interactions in a 12 nm Pr 0.67 Sr 0.33 MnO 3 film on the (001) SrTiO 3 substrate, which together promote the formation of magnetic cluster-glassiness and enlarges the irreversible magnetoresistance (MR) effect with enhanced relaxation time of charge carriers. The effect of TiO 6 α Ο α Ο c – in the SrTiO 3 substrate on material properties is obvious with a large irreversible MR effect for thin films, which fades away with the increase in film thickness. At 10 K, the irreversible MR is 0.91 for the 12 nm film and 0.22 for the 30 nm film. This work extends current understanding on interfacial coupling to metastable status and could help explore other systems in the perovskite structure with octahedral rotation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin-orbit coupling in molecular complexes beyond van der Waals regime: Key factors for further splitting of 2 P 3/2 ground state

Here, we report a joint spectroscopic and theoretical study probing spin-orbit coupling (SOC) in a variety of molecular complexes between an iodine atom and a ligand (L) with L ranging from Ar, HF to formic/acetic acids, and glycine/N-methylated glycine derivatives. Cryogenic photoelectron spectroscopy of L·I - (L=HCOOH, CH 3 COOH) reveals three distinct peaks, identified as three SOC states, denoted as X(1/2), A(3/2), and B(l/2) for the corresponding neutrals. The X and A separation ΔE XA is measured to be 0.10 eV for both, whereas the X and B gap ΔE XB is 0.98 and 0.97 eV for formic and acetic acid, respectively. These new ΔE XA values are compared with the previously reported values for the molecular complexes L·I· with L=Ar, HF, glycine, and A-methylated glycines. All together these complexes encompass a diversity of intermolecular interactions, from van der Waals to weak and strong hydrogen bonding. While the ΔE XB remains similar, the ΔE XA is shown to be extremely sensitive to the type of ligands and interactions, spanning from 5 meV to 150 meV. High-level relativistic quantum calculations including explicit SOC formulism nicely reproduce all experimental SOC splitting. A direct correlation between the magnitude of ΔE XA with the intermolecular interaction strength or bond distance of the neutral complexes—the stronger interaction (shorter bond length), the greater splitting, is established.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Probing the pH Effect on Boehmite Particles in Water Using Vacuum Ultraviolet Single-Photon Ionization Mass Spectrometry

Boehmite has been widely used in theoretical research and industry, especially for hazardous material processing. For the liquid-phase treating process, the interfacial properties of boehmite are believed to be affected by pH conditions, which change its physicochemical behavior. However, molecular-level detection on cluster ions is challenging when using bulk approaches. Herein we employ in situ vacuum ultraviolet single-photon ionization mass spectrometry (VUV SPI-MS) coupled with a vacuum-compatible microreactor system for analysis at the liquid–vacuum interface (SALVI) to investigate the solute molecular composition of boehmite under different pH conditions for the first time. The mass spectral results show that more complex clustering of solute molecules exists at the solid–liquid (s–l) interface than conventionally perceived in a “simple” aqueous solution. Besides solute ions, such as boehmite molecules and fragments, the composition and appearance energies of these newly discovered solvated cluster ions are determined by VUV SPI-MS in different pH solutions. We offer new results for the pH-dependent effect of boehmite and provide insights into a more detailed solvation mechanism at the s–l interface. By comparing the key products under different pH conditions, fundamental understanding of boehmite dissolution is revealed to assist the engineering design of waste processing and storage solutions.

SALVI↗
NASA NTRS1991

Dark matter and the equivalence principle

If the dark matter in galaxies and clusters is nonbaryonic, it can interact with additional long-range fields that are invisible to experimental tests of the equivalence principle. The astrophysical and cosmological implications of a long-range force coupled only to the dark matter are discussed and rather tight constraints on its strength are found. If the force is repulsive (attractive), the masses of galaxy groups and clusters (and the mean density of the universe inferred from them) have been systematically underestimated (overestimated). Such an interaction also has unusual implications for the growth of large-scale structure.

Frieman, Joshua A.↗
NASA NTRS2022

Constraints on Axions from Cosmic Distance Measurements

Axion couplings to photons could induce photon-axion conversion in the presence of magnetic fields in the Universe. This conversion could impact various cosmic distance measurements, such as luminosity distances to type Ia supernovae and angular distances to galaxy clusters, in different ways. In this paper we consider different combinations of the most up-to-date distance measurements to constrain the axion-photon coupling. Employing the conservative cell magnetic field model for the magnetic fields in the intergalactic medium (IGM) and ignoring the conversion in the intracluster medium (ICM), we find the upper bounds on axion-photon couplings to be around 5 × 10^(−12) (nG/B) √(Mpc/s) Ge/V for axion masses m(a) below 10^(−13) eV, where B is the strength of the IGM magnetic field, and s is the comoving size of the magnetic domains. When including the conversion in the ICM, the upper bound is lowered and could reach 5 × 10^(−13) Ge/V for m(a) < 5 × 10^(−12) eV. While this stronger bound depends on the ICM modeling, it is independent of the strength of the IGM magnetic field, for which there is no direct evidence yet. These constraints could be placed on firmer footing with an enhanced understanding and control of the astrophysical uncertainties associated with the IGM and ICM. All the bounds are determined by the shape of the Hubble rate as a function of redshift reconstructable from various distance measurements, and insensitive to today’s Hubble rate, of which there is a tension between early and late cosmological measurements. As an appendix, we discuss the model building challenges of the use of photon-axion conversion to make type Ia supernovae brighter to alleviate the Hubble problem/crisis.

Cosmology of Theories beyond the SM↗
DOE OSTI2022

Effect of Carbon Nanofiber Clustering on the Micromechanical Properties of a Cement Paste

The use of carbon nanofibers (CNFs) in cement systems has received significant interest over the last decade due to their nanoscale reinforcing potential. However, despite many reports on the formation of localized CNF clusters, their effect on the cement paste micromechanical properties and relation to the mechanical response at the macroscopic scale are still not fully understood. In this study, grid nanoindentation coupled with scanning electron microscopy and energy dispersive spectroscopy was used to determine the local elastic indentation modulus and hardness of a portland cement paste containing 0.2% CNFs with sub-micro and microscale CNF clusters. The presence of low stiffness and porous assemblage of phases (modulus of 15–25 GPa) was identified in the cement paste with CNFs and was attributed primarily to the interfacial zone surrounding the CNF clusters. The CNFs favored the formation of higher modulus C–S–H phases (>30 GPa) in the bulk paste at the expense of the lower stiffness C–S–H. Nanoindentation results combined with a microscale–macroscale upscaling homogenization method further revealed an elastic modulus of the CNF clusters in the range from 18 to 21 GPa, indicating that the CNF clusters acted as compliant inclusions relative to the cement paste.

36 MATERIALS SCIENCE↗