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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Energy consumption analysis of constant voltage and constant current operations in capacitive deionization

Here we report our studies to compare energy consumption of a CDI cell in constant voltage (CV) and constant current (CC) operations, with a focus on understanding the underlying physics of consumption patterns. The comparison is conducted under conditions that the CV and CC operations result in the same amounts of input charge and within identical charging phase durations. We present two electrical circuit models to simulate energy consumption in charging phase: one is a simple RC circuit model, and the other a transmission line circuit model. We built and tested a CDI cell to validate the transmission line model, and performed a series of experiments to compare CV versus CC operation under the condition of equal applied charge and charging duration. The experiments show that CC mode consumes energy at 33.8 kJ per mole of ions removed, which is only 28% of CV mode energy consumption (120.6 kJ/mol), but achieves similar level of salt removals. Lastly, together, the models and experiment support our major conclusion that CC is more energy efficient than CV for equal charge and charging duration. The models also suggest that the lower energy consumption of CC in charging is due to its lower resistive dissipation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface

Alumina is one of the most abundant minerals and has a wide range of industrial applications, with catalysis as one of the most important. Of particular relevance for catalysis is the structure of the mineral/water interface. In this work, water structure and sodium halide adsorption at the neutral α-alumina(0001)/water interface are investigated using molecular dynamics simulations. This work demonstrates the accuracy of the chosen model of the alumina/water interface and shows that high charge density monovalent ions, such as Na+ and F–, have a strong affinity for the interface due to the specific pattern of alumina surface OH groups, such that the adsorbed ions displace waters that are hydrogen-bonded to the surface in their absence. A significant portion of the driving force for anion adsorption arises from surface bound Na+, which reverse the intrinsic surface dipole field and drive the accumulation of halides at the interface. The resulting electrolytic interfacial structure reorients water molecules as far as 1 nm from the surface. Although ion adsorption does not alter the global orientation of surface OH groups, it significantly affects their local geometry. This in turn may affect the reactivity of surface groups and thus play a role in chemical processes occurring at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Ultra-shallow quantum dots in an undoped GaAs/AlGaAs two-dimensional electron gas

We report quantum dots fabricated on very shallow 2-dimensional electron gases, only 30 nm below the surface, in undoped GaAs/AlGaAs heterostructures grown by molecular beam epitaxy. Due to the absence of dopants, an improvement of more than one order of magnitude in mobility (at 2 Multiplication-Sign 10{sup 11} cm{sup -2}) with respect to doped heterostructures with similar depths is observed. These undoped wafers can easily be gated with surface metallic gates patterned by e-beam lithography, as demonstrated here from single-level transport through a quantum dot showing large charging energies (up to 1.75 meV) and excited state energies (up to 0.5 meV).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Magnetic contribution of itinerant electrons to neutron diffraction in the topological antiferromagnet CeAlGe

We report a neutron diffraction study of the magnetic structure of CeAlGe, a candidate topological semimetal that hosts a noncollinear, multi-𝐤 magnetic phase. By measuring both low- and high-momentum-transfer magnetic Bragg peaks within a single experimental setup, we refine a magnetic structure model based solely on localized Ce moments. This model, which differs from that obtained using only high-𝑄 data, quantitatively reproduces the observed intensities, including the (000) zeroth-order magnetic satellites that are especially sensitive to subtle components of the modulation. While a contribution from itinerant electrons to the zeroth satellite cannot be definitively excluded, our analysis reveals no unambiguous evidence for such effects within experimental uncertainty. The refined magnetic structures exhibit topologically nontrivial winding patterns, derived from the fitted magnetic parameters, that support localized, particle-like spin textures with half-integer topological charges. These features provide a natural microscopic origin for the observed topological Hall effect, establishing CeAlGe as a model system where magnetism and topology are intimately linked.

Magnetic coupling↗
NASA NTRS1995

Gamma-ray pulsars: Emission zones and viewing geometries

There are now a half-dozen young pulsars detected in high-energy photons by the Compton Gamma-Ray Observatory (CGRO), showing a variety of emission efficiencies and pulse profiles. We present here a calculation of the pattern of high-energy emission on the sky in a model which posits gamma-ray production by charge-depleted gaps in the outer magnetosphere. This model accounts for the radio to gamma-ray pulse offsets of the known pulsars, as well as the shape of the high-energy pulse profiles. We also show that about one-third of emitting young radio pulsars will not be detected due to beaming effects, while approximately 2.5 times the number of radio-selected gamma-ray pulsars will be viewed only high energies. Finally we compute the polarization angle variation and find that the previously misunderstood optical polarization sweep of the Crab pulsar arises naturally in this picture. These results strongly support an outer magnetosphere location for the gamma-ray emission.

Romani, Roger W.↗
DOE OSTI2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored directly by analyzing electron charge densities that are experimentally obtained at high pressure. However, restricting the analysis to the featureless electron density does not reveal the chemical bonding nature and the existence of intermolecular interactions. This shortcoming can be resolved by the use of the DORI (density overlap region indicator) descriptor, which is capable of simultaneously detecting both covalent patterns and noncovalent interactions from electron density and its derivatives. Using the biscarbonyl[14]annulene crystal under pressure as an example, we demonstrate how DORI can be exploited on experimental electron densities to reveal and monitor changes in electronic structure patterns resulting from molecular compression. A novel approach based on a flood-fill-type algorithm is proposed for analyzing the topology of the DORI isosurface. This approach avoids the arbitrary selection of DORI isovalues and provides an intuitive way to assess how compression packing affects covalent bonding in organic solids.

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

Femtosecond response of polyatomic molecules to ultra-intense hard X-rays

We report x-ray free-electron lasers enable the investigation of the structure and dynamics of diverse systems, including atoms, molecules, nanocrystals and single bioparticles, under extreme conditions. Many imaging applications that target biological systems and complex materials use hard X-ray pulses with extremely high peak intensities (exceeding 10 20 watts per square centimetre). However, fundamental investigations have focused mainly on the individual response of atoms and small molecules using soft X-rays with much lower intensities. Studies with intense X-ray pulses have shown that irradiated atoms reach a very high degree of ionization, owing to multiphoton absorption, which in a heteronuclear molecular system occurs predominantly locally on a heavy atom (provided that the absorption cross-section of the heavy atom is considerably larger than those of its neighbours) and is followed by efficient redistribution of the induced charge. In serial femtosecond crystallography of biological objects—an application of X-ray free-electron lasers that greatly enhances our ability to determine protein structure—the ionization of heavy atoms increases the local radiation damage that is seen in the diffraction patterns of these objects and has been suggested as a way of phasing the diffraction data. On the basis of experiments using either soft or less-intense hard X-rays, it is thought that the induced charge and associated radiation damage of atoms in polyatomic molecules can be inferred from the charge that is induced in an isolated atom under otherwise comparable irradiation conditions. Here we show that the femtosecond response of small polyatomic molecules that contain one heavy atom to ultra-intense (with intensities approaching 10 20 watts per square centimetre), hard (with photon energies of 8.3 kiloelectronvolts) X-ray pulses is qualitatively different: our experimental and modelling results establish that, under these conditions, the ionization of a molecule is considerably enhanced compared to that of an individual heavy atom with the same absorption cross-section. This enhancement is driven by ultrafast charge transfer within the molecule, which refills the core holes that are created in the heavy atom, providing further targets for inner-shell ionization and resulting in the emission of more than 50 electrons during the X-ray pulse. Fnally, our results demonstrate that efficient modelling of X-ray-driven processes in complex systems at ultrahigh intensities is feasible.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Ferro-Lattice-Distortions and Charge Fluctuations in Superconducting LaO 1- x F x BiS 2

Competing ferroelectric and charge density wave states have been proposed to exist in the electron–phonon coupled LaO1-xFxBiS2 superconductor. The lattice instability is proposed to arise from unstable phonon modes that can break the crystal symmetry. Using single crystal diffraction, a superlattice pattern is observed, that arises from coherent in-plane displacements of the sulfur atoms in the BiS2 superconducting planes. The distortions morph into coordinated ferrodistortive patterns with displacements in the x- and y-directions, that alternate along the c-axis. Diffuse scattering is observed along the (H0L) plane due to stacking faults but not along the (HH0) plane. The ferro-distortive pattern remains in the superconducting state upon fluorine doping, but the displacements are diminished in magnitude. Moreover, we find that the in-plane distortions give rise to disorder where the (00L) reflections become quite broad. It is possible that charge carriers can get trapped in the lattice deformations reducing the effective number of carriers available for pairing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1979

The charge injection device /CID/ as a stellar tracking sensor

A 128 x 128 element CID imager was operated in a simulated stellar trackling environment and evaluated for temporal and pattern noise and spectral response over a temperature range of -40 C to +25 C. The test devices were fabricated on long-lifetime bulk silicon material and utilized very thin upper-level polysilicon electrodes for enhanced spectral response. A standard microcomputer was used to generate all control signals and to collect and process performance data. The results of this program were used to predict the performance of a 400 x 400 CID array designed specifically for stellar-tracking.

Burke, H. K.↗
DOE OSTI2018

Ferroelectric Domain Studies of Patterned (001) BiFeO 3 by Angle-Resolved Piezoresponse Force Microscopy

We have studied the ferroelectric domains in (001) BiFeO 3 (BFO) films patterned into mesas with various aspect ratios, using angle-resolved piezoresponse force microscope (AR-PFM), which can image the in-plane polarization component with an angular resolution of 30 degrees. We observed not only stable polarization variants, but also meta-stable polarization variants, which can reduce the charge accumulated at domain boundaries. We considered the number of neighboring domains that are in contact, in order to analyze the complexity of the ferroelectric domain structure. Comparison of the ferroelectric domains from the patterned and unpatterned regions showed that the elastic relaxation induced by removal of the film surrounding the mesas led to a reduction of the average number of neighboring domains, indicative of a decrease in domain complexity. Finally, we also found that the rectangular BFO patterns with high aspect ratio had a simpler domain configuration and enhanced piezoelectric characteristics than square-shaped mesas. Manipulation of the ferroelectric domains by controlling the aspect ratio of the patterned BFO thin film mesas can be useful for nanoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Generation of Homogeneous and Patterned Electron Beams using a Microlens Array Laser-Shaping Technique

In photocathodes the achievable electron-beam parameters are controlled by the laser used to trigger the photoemission process. Non-ideal laser distribution hampers the final beam quality. Laser inhomogeneities, for instance, can be "amplified" by space-charge force and result in fragmented electron beams. To overcome this limitation laser shaping methods are routinely employed. In the present paper we demonstrate the use of simple microlens arrays to dramatically improve the transverse uniformity. We also show that this arrangement can be used to produce transversely-patterned electron beams. Our experiments are carried out at the Argonne Wakefield Accelerator facility.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Graphene Charge Transfer, Spectroscopy, and Photochemical Reactions

This project focused on the special electronic and optical properties of graphene and adsorbed molecular species. Graphene makes an excellent substrate for current collection in nanostructured photovoltaic designs. Graphene is almost transparent, and can be used as a solar cell window. It also has no surface states, and thus current is efficiently transported over long distances. Progress in graphene synthesis indicates that there will soon be practical methods for making large pieces of graphene for devices. We now need to understand exactly what happens to both ground state and electronically excited molecules and Qdots near graphene, if we are going to use them to absorb light in a nano-structured photovoltaic device using graphene to collect photocurrent. We also need to understand how to shift the graphene Fermi level, to optimize the kinetics of electron transfer to graphene. And we need to learn how to convert local graphene areas to semiconductor structure, to make useful spatially patterned graphenes. In this final report, we describe how we addressed these goals. We explored the question of possible Surface Enhanced Raman spectroscopy from molecular Charge Transfer onto Graphene substrates. We observed strong hole doping of graphene by adsorbed halogens as indicated by the shift of the graphene G Raman band. In the case of iodine adsorption, we also observed the anionic species made by hole doping. At low frequency in the Raman spectrum, we saw quite intense lines from I 3 - and I 5 - , suggesting possible SERS. We reported on Fresnel calculations on this thin film system, which did not show any net electromagnetic field enhancement.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys

Porous metal structures produced by electrochemical dealloying have been extensively studied for use in various applications that require high surface areas. A new comprehensive multi-phase-field (MPF) model is proposed to study topological porous patterns formed by spontaneously etching a bulk binary alloy that involves electrochemical reactions, bulk and surface diffusion, ion transport, applied electrode potential, and charge conservation. The governing equations for the alloy-porous cluster-electrolyte system account for a generalized Butler-Volmer electrochemical reaction and are in accordance with the classical nucleation theory. Based on a quantitative examination of the effects of electrode potential and precursor composition, the simulation results reproduce typical phenomena including passive surface dealloying, active porosity evolution, critical potential, and characteristic length scale in two-dimension (2-D) and three-dimension (3-D). To consider more complicated dealloying systems, the evolutions of a bimodal porous metal structure, nanocomposite, and nested porous network with a structured hierarchy are investigated. Finally, the proposed model can be a useful tool for understanding and predicting the morphology evolution of diverse porous structures during electrochemical dealloying.

Hierarchical porous structure↗
DOE OSTI2021

Oriented Electrostatic Effects on O 2 and CO 2 Reduction by a Polycationic Iron Porphyrin

Next-generation energy technologies require improved methods for rapid and efficient chemical-to-electrical energy transformations. One new approach has been to include atomically-positioned, electrostatic motifs in molecular catalysts to stabilize high-energy, charged intermediates. For example, an iron porphyrin bearing four cationic, ortho-N,N,N-trimethylanilinium groups (o-[N(CH 3 ) 3 ] + ) has recently been used to catalyze the complex, multi-step O 2 and CO 2 reduction reactions (ORR and CO 2 RR) with fast rates and at low overpotentials. The success of this catalyst is attributed, at least in part, to specific charge-charge interactions between the atomically-positioned o-[N(CH 3 ) 3 ] + groups and the bound substrate. However, by nature of the mono-ortho substitution pattern, there are four possible atropisomers of this metalloporphyrin and thus four unique electrostatic environments. This work reports that each of the four individual atropisomers catalyzes both the ORR and CO 2 RR with fast rates and low overpotentials. The maximum turnover frequencies (TOF max ) vary among the atropisomers, by a factor of 60 for the ORR and a factor of 5 for CO 2 RR. For the ORR, the αβαβ isomer is the fastest and has the highest overpotential, while for the CO 2 RR, the order is reversed and the αααα isomer is the fastest and has the highest overpotential. The role of charge-positioning is complex and can affect more than a single step such as CO 2 binding. These data offer a first-of-a-kind perspective on atomically positioned charge and highlight the significance of high charge density, rather than orientation, on the thermodynamics and kinetics of multistep molecular electrochemical transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Unraveling capacity fading in lithium-ion batteries using advanced cyclic tests: A real-world approach

Battery lifespan estimation is essential for effective battery management systems, aiding users and manufacturers in strategic planning. However, accurately estimating battery capacity is complex, owing to diverse capacity fading phenomena tied to factors such as temperature, charge-discharge rate, and rest period duration. In this work, we present an innovative approach that integrates real-world driving behaviors into cyclic testing. Unlike conventional methods that lack rest periods and involve fixed charge-discharge rates, our approach involves 1000 unique test cycles tailored to specific objectives and applications, capturing the nuanced effects of temperature, charge-discharge rate, and rest duration on capacity fading. This yields comprehensive insights into cell-level battery degradation, unveiling growth patterns of the solid electrolyte interface (SEI) layer and lithium plating, influenced by cyclic test parameters. Here, the results yield critical empirical relations for evaluating capacity fading under specific testing conditions.

25 ENERGY STORAGE↗
DOE OSTI2019

Perovskite magnet with quantum mechanical glassiness

Magnetic materials of strongly correlated origin are at the forefront of research in the exploration of new quantum mechanical properties involving spin and charges. Quantum magnetic material with certain intrinsic functionalities, such as continuously fluctuating spins to the lowest accessible temperature - reminiscing a liquid pattern, is argued to form a new phase of matter. Envisaging a phenomenon where the continuously fluctuating spins are also randomly frozen in space, can diminish the distinction between the two opposite extremes of quantum and classical magnetism. Here, we report new evidence in this regard where the coexistence of quantum spin continuum with a spin glass order in Co-doped CaRuO3 perovskite is demonstrated. In experimental investigations of Co-doped CaRuO3 perovskite, we find that (a) a continuum spectrum in the energy-momentum space, due to the uncorrelated spin fluctuations, persists across the weak spin glass transition at T G ≃ 23 K and (b) the quantum fluctuation of magnetic moment is spatially confined to individual sites only, thereby making it an extremely local event. Thus, the fluctuating spins, at a given time, are also randomly frozen macroscopically. The experimental observations suggest the discovery of a new magnetic phase at the cross-road of classical and quantum physics in strongly correlated perovskite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electromechanical response of amorphous LaAlO{sub 3} thin film probed by scanning probe microscopies

The electromechanical response of a 3 nm thick amorphous LaAlO{sub 3} layer obtained by molecular beam epitaxy has been studied using scanning probe microscopies. Although this kind of sample is not ferroelectric due to its amorphous nature, the resulting images are identical to what is generally obtained on truly ferroelectric samples probed by piezoresponse force microscopy: domains of apparently opposite polarisation are detected, and perfect, square shaped hysteresis loops are recorded. Moreover, written patterns are stable within 72 h. We discuss in the general case the possible origins of this behaviour in terms of charge injection, ionic conduction and motion of oxygen vacancies. In the case presented in this paper, since the writing process has been conducted with applied voltages lower than the injection threshold measured by conductive atomic force Microscopy, allowing to withdraw the hypothesis of charge injection in the sample, we propose that a bistable distribution of oxygen vacancies is responsible for this contrast.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Evolution of laser induced electromagnetic postsolitons in multi-species plasma

The evolution of an s-polarized relativistic electromagnetic soliton created in multi-species plasma by an intense short laser pulse is investigated using two-dimensional particle-in-cell simulations. The multi-component plasma consists of electrons and high-Z ions with a small addition of protons. By comparison, the evolution of postsoliton is very different from that in hydrogen plasma. A halo-like structure is found in spatial patterns of both electromagnetic fields and electron densities. The process of energy depletion is much slower due to the smaller charge-to-mass ratio of ions, which implies a better way of detecting postsolitons in simulations and experiments. In addition, it is found that the Coulomb explosion of high-Z ions in the postsoliton stage facilitates low-Z ion acceleration, and the maximum energy of low-Z ions increases with the component ratio of high-Z to low-Z ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗