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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Adsorption and capacitive regeneration of nitrate using inverted capacitive deionization with surfactant functionalized carbon electrodes [Nitrate removal using inverted capacitive deionization with surfactant-treated electrodes]

Nitrate is a pollutant present in groundwater worldwide. Several techniques are available to remove nitrate from water, but they are difficult to automate in remote settings or require chemicals for treatment for regeneration. Here, we demonstrate the use of two surfactant-treated high surface area porous electrodes for passive adsorption of nitrate followed by electrical regeneration. In order to generate the surface charge driving adsorption, we functionalized the active electrode (cathode) and capacitive counter electrode (anode) with cetrimonium bromide (CTAB) and sodium dodecyl benzene sulphonate (SDBS), respectively. We find voltage applied during regeneration is directly proportional to the subsequent available adsorption capacity at short circuit. In a recent preliminary work, we used a Faradaic counter electrode, and here, we compare both studies in terms of energy-normalized adsorbed salt (ENAS)—a measure of energy efficiency—and average salt adsorption rate (ASAR). Lastly, we show that capacitive counter electrode used in this work increases ENAS by two orders of magnitude, while maintaining a similar ASAR.

42 ENGINEERING↗
DOE OSTI2015

Iterative reconstruction of magnetic induction using Lorentz transmission electron tomography

Intense ongoing research on complex nanomagnetic structures requires a fundamental understanding of the 3D magnetization and the stray fields around the nano-objects. 3D visualization of such fields offers the best way to achieve this. Lorentz transmission electron microscopy provides a suitable combination of high resolution and ability to quantitatively visualize the magnetization vectors using phase retrieval methods. In this paper, we present a formalism to represent the magnetic phase shift of electrons as a Radon transform of the magnetic induction of the sample. Using this formalism, we then present the application of common tomographic methods particularly the iterative methods, to reconstruct the 3D components of the vector held. We present an analysis of the effect of missing wedge and the limited angular sampling as well as reconstruction of complex 3D magnetization in a nanowire using simulations.

Phatak, C.↗
DOE OSTI2021

Intrinsic Li Distribution in Layered Transition-Metal Oxides Using Low-Dose Scanning Transmission Electron Microscopy and Spectroscopy

Understanding Li distribution in layered lithium transition-metal oxide (LiTMO) cathodes in Li-ion batteries has been a major challenge at the atomic scale and nanoscale. Li is extremely difficult to study by transmission electron microscopy (TEM) because the high-energy electrons impart significant energy and cause massive migration. Here, we directly map the intrinsic spatial distribution and bonding of Li in LiNiO 2 -layered cathode materials using low-dose and low-loss electron energy loss spectroscopy (EELS). EELS spectra of the Li–K edge are measured simultaneously with O–K and Ni–L, M 3,2 edges from layered, cation-mixed, and rock-salt phases and directly matched with atomic-resolution scanning TEM images to correlate the changes in peak intensities and positions to the stoichiometry changes with continual loss of Li and O. Changes in the Li content in the LiNiO 2 particles as a function of electron beam dose are studied by sequential Li spectroscopic mapping. We show that the “intrinsic” Li distribution can be observed using a total dose of less than ~1.5 × 10 8 e – nm –2 at an accelerating voltage of 80 kV. The method of nanoscale mapping of Li distribution introduced in this study is applicable to high-Ni LiTMO cathode materials (>89% of Ni) as well as LiNiO 2 . Further study on the extra peaks of the Li–K edge reveals that the peak at ~59 eV is from the Li ions intercalated in between NiO 2 layers barely interacting with each other with less Li K shell electrons pulled to the L shell electrons in NiO 2 . Furthermore, the results shown here provide improved low-loss TEM characterization approaches that can be used to understand the intrinsic fundamental behaviors in Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Tetramethylpiperidine N-Oxyl (TEMPO), Phthalimide N-Oxyl (PINO), and Related N-Oxyl Species: Electrochemical Properties and Their Use in Electrocatalytic Reactions

N-Oxyl compounds represent a diverse group of reagents that find widespread use as catalysts for the selective oxidation of organic molecules in both laboratory and industrial applications. While turnover of N-oxyl catalysts in oxidation reactions may be accomplished with a variety of stoichiometric oxidants, N-oxyl reagents have also been extensively used as catalysts under electrochemical conditions in the absence of chemical oxidants. Several classes of N-oxyl compounds undergo facile redox reactions at electrode surfaces, enabling them to mediate a wide range of electrosynthetic reactions. Electrochemical studies also provide insights into the structural properties and mechanisms of chemical and electrochemical catalysis by N-oxyl compounds. This review provides a comprehensive survey of the electrochemical properties and electrocatalytic applications of aminoxyls, imidoxyls, and related reagents, of which the two prototypical and widely used examples are 2,2,6,6-tetramethylpiperidine N-oxyl (TEMPO) and phthalimide N-oxyl (PINO).

Nutting, Jordan↗
DOE OSTI2020

Balancing Water Sustainability and Productivity Objectives in Microalgae Cultivation: Siting Open Ponds by Considering Seasonal Water-Stress Impact Using AWARE-US

Microalgae have great potential as an energy crop. Scaling-up algal biofuel production in the United States (US) should be done with careful attention to water stress. This study evaluates the regional and seasonal water-stress impact of potential algae-pond deployments in the US. Three site-selection strategies focusing on biomass yield, water-use efficiency (WUE), and water-stress impact, respectively, are applied and compared to meet a US algae biomass production target of 30 million metric tons/yr ash-free dry weight, which converts to 20.8 billion L renewable diesel, via hydrothermal liquefaction. Ranking algae ponds based on biomass yield leads to freshwater consumption of 2.66 km3/yr, resulting in the highest water-stress impact (39.1 US equivalent km3). Under the WUE scenario, water consumption is reduced by 81%, but biomass yield is reduced by 12%. In contrast, adding a water-stress constraint to the biomass-yield ranking reduces water consumption by 50% and water-stress impact by 97%, with a small yield reduction (1.7%). Results show that pond location has a significant effect on water stress and that water stress is not proportional to water consumption or yield. Furthermore, capturing seasonal water patterns is critical for planning because sites in water-abundant regions can have short-term but significant water-stress impacts.

algae, Biofuel, water scarcity footprint, hydrothe↗
DOE OSTI2017

Dynamic Modeling for the Separation of Rare Earth Elements Using Solvent Extraction: Predicting Separation Performance Using Laboratory Equilibrium Data

Industrial rare earth element (REE) separation facilities utilize acidic cation exchange ligands such as 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (PC88A) for solvent extraction processes. REE separations are costly and difficult due to their chemical similarities and subsequent low separation factors. Several empirical correlations are available in the literature to predict steady state extraction equilibria for various solvent systems. However, complete solvent extraction flowsheet design for REE separations requires complex scrubbing and stripping circuits to separate and produce individual pure species. Furthermore, the sensitive process chemistry is susceptible to process upsets and may manifest as irreversible transients that complicate startup and continuous operation of a solvent extraction plant. Thus, dynamic modeling of REE separations will aid in process design, optimization, and management of process fluctuations. A time-dependent MATLAB/SIMULINK modeling framework has been developed for REE solvent extraction processes using laboratory equilibrium data. The model was used to develop a flowsheet that produced high purity neodymium from a 25 wt% praseodymium and 75 wt% neodymium feed. Laboratory mixer-settlers were used to verify and validate model performance. Results indicated that the model reasonably predicts the dynamic behavior of a counter-current REE separation process, and accurately predicts the steady state REE concentration profiles across the cascade. The modeling framework can be applied to any REE separation or solvent system provided adequate laboratory equilibrium data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Facile Oxidation of Ce(III) to Ce(IV) Using Cu(I) Salts

The synthesis, luminescence, and electrochemical properties of the Ce(III) compound, [(C 5 Me 5 )2(2,6- i Pr 2 C 6 H 3 O)Ce(THF)], 1, were investigated. Based on the electrochemical data, treatment of 1 with CuX (X = Cl, Br, I) results in the formation of the corresponding Ce(IV) complexes, [(C 5 Me 5 ) 2 (2,6- i Pr 2 C 6 H 3 O)Ce(X)]. Each complex has been characterized using NMR, IR, and UV−vis spectroscopy as well as structurally determined using X-ray crystallography. Additionally, the treatment of [(C 5 Me 5 ) 2 (2,6- i Pr 2 C 6 H 3 O)Ce(Br)] with AgF results in the formation of the putative [(C 5 Me 5 ) 2 (2,6- i Pr 2 C 6 H 3 O)Ce(F)]. Furthermore, the electronic structure of these Ce(IV)−X complexes was investigated by bond analyses and the Ce(IV)−F moiety using quantum chemistry NMR calculations.

Aromatic compounds↗
DOE OSTI2022

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

High-performance electronic components are highly sought after in order to produce increasingly smaller and cheaper electronic devices. Drawing inspiration from inorganic dielectric materials, in which both polarizability and polarization contribute, organic materials can also maximize both. For a large set of small molecules drawn from PubChem, a Pareto-like front appears between the polarizability and dipole moment, indicating the presence of an apparent trade-off between these two properties. We tested this balance in π-conjugated materials by searching for novel conjugated hexamers with simultaneously large polar- izabilities and dipole moments with potential use for dielectric materials. Using a genetic algorithm (GA) screening technique in conjunction with an approximate density functional tight-binding method for property calculations, we were able to efficiently search chemical space for optimal hexamers. Given the scope of chemical space, using the GA technique saves considerable time and resources by speeding up molecular searches compared to a systematic search. Here, we also explored the underlying structure–function relationships, including sequence and monomer properties, that characterize large polarizability and dipole moment regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. Here, the lack of a transferable intramolecular ZIF force field (FF) for use in classical simulations has previously made an accurate simulation of adsorbate diffusion in many ZIFs impossible. We resolve this problem by introducing a density functional theory parameterized force field (FF) for ZIFs named the intraZIF-FF, which includes perturbations to the class I force fields previously used to model ZIFs. This FF outperforms ad hoc force fields at predicting ab initio relative energies and atomic forces taken from fully periodic ab initio molecular dynamics simulations of SALEM-2, ZIF-7, ZIF-8, and ZIF-90. We use the intraZIF-FF to predict the infinite dilution self-diffusion coefficients of 30 adsorbates with molecular diameters ranging from 2.66 to 7.0 Å in these 4 ZIFs. These results greatly increase the number of adsorbates for which accurate information about molecular diffusion in ZIFs is available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Electrochemical Synthesis of Highly Oriented, Transparent, and Pinhole-Free ZnO and Al-Doped ZnO Films and Their Use in Heterojunction Solar Cells

Electrochemical synthesis conditions using nonaqueous solutions were developed to prepare highly transparent (T > 90%) and crystalline ZnO and Al-doped ZnO (AZO) films for use in solar energy conversion devices. A focused effort was made to produce pinhole-free films in a reproducible manner by identifying a key condition to prevent the formation of cracks during deposition. The polycrystalline domains in the resulting films had a uniform orientation (i.e. the c-axis perpendicular to the substrate), which enhanced the electron transport properties of the films. Furthermore, electrochemical Al doping of ZnO using nonaqueous media, which was demonstrated for the first time in this study, effectively increased the carrier density and raised the Fermi level of ZnO. These films were coupled with an electrodeposited p-type Cu 2 O to construct p-n heterojunction solar cells to demonstrate the utilization of these films for solar energy conversion. The resulting n-ZnO/p-Cu 2 O and n-AZO/p-Cu 2 O cells showed excellent performance compared with previously reported n-ZnO/p-Cu 2 O cells prepared by electrodeposition. In particular, replacing ZnO with AZO resulted in simultaneous enhancements in short circuit current and open circuit potential, and the n-AZO/p-Cu 2 O cell achieved an average power conversion efficiency (η) of 0.92 ± 0.09 %. Furthermore, the electrodeposition condition reported here will offer a practical and versatile way to produce ZnO or AZO films, which play key roles in various solar energy conversion devices, with qualities comparable to those prepared by vacuum-based techniques.

14 SOLAR ENERGY↗
DOE OSTI2023

Ethanol Upgrading to n -Butanol Using Transition-Metal-Incorporated Poly(triazine)imide Frameworks

The upgrading of ethanol to n-butanol was performed using a molecular catalyst integrated into a carbon nitride support, one of the first examples of a supported molecular catalyst performing the Guerbet process. Initial studies using crystalline poly(triazine)imide (PTI) with lithium or transition-metal cations imbedded in the support together with a base as the catalyst system did not produce any significant amounts of n-butanol. However, when using the catalyst material formed by treatment of PTI-LiCl with [(Cp*)IrCl 2 ] 2 (Cp* = pentamethylcyclopentadienyl) along with sodium hydroxide, a 59% selectivity for butanol (13% yield) was obtained at 145 °C. This PTI-(Cp*)Ir material exhibited distinct UV–vis absorption features and powder X-ray diffractions which differ from those of the parent PTI-LiCl and [(Cp*)IrCl 2 ] 2 . Here, the PTI-(Cp*)Ir material was found to have a metal loading of 27% iridium per empirical unit of the framework. Along with the formation of n-butanol from the Guerbet reaction, the presence of higher chain alcohols was also observed.

Guerbet↗
DOE OSTI2014

Combined x-ray scattering, radiography, and velocity interferometry/streaked optical pyrometry measurements of warm dense carbon using a novel technique of shock-and-release

This work focused on a new application of the shock-and-release technique for equation of state (EOS) measurements. Warm dense matter states at near normal solid density and at temperatures close to 10 eV in diamond and graphite samples were created using a deep release from a laser-driven shock at the OMEGA laser facility. Independent temperature, density, and pressure measurements that do not depend on any theoretical models or simulations were obtained using imaging x-ray Thomson scattering, radiography, velocity interferometry, and streaked optical pyrometry. The experimental results were reproduced by the 2-D FLASH radiation hydrodynamics simulations finding a good agreement. The final EOS measurement was then compared with widely used SESAME EOS models as well as quantum molecular dynamics simulation results for carbon, which were very consistent with the experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Structural characterization of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature using neutron powder diffraction and extended X-ray absorption fine structure techniques

The structure of Bi{sub 2}Te{sub 3} (Seebeck coefficient Standard Reference Material (SRM™ 3451)) and the related phase Sb{sub 2}Te{sub 3} have been characterized as a function of temperature using the neutron powder diffraction (NPD) and the extended X-ray absorption fine structure (EXAFS) techniques. The neutron structural studies were carried out from 20 K to 300 K for Bi{sub 2}Te{sub 3} and from 10 K to 298 K for Sb{sub 2}Te{sub 3}. The EXAFS technique for studying the local structure of the two compounds was conducted from 19 K to 298 K. Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} are isostructural, with a space group of R3{sup ¯}m. The structure consists of repeated quintuple layers of atoms, Te2-M-Te1-M-Te2 (where M = Bi or Sb) stacking along the c-axis of the unit cell. EXAFS was used to examine the bond distances and static and thermal disorders for the first three shells of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} as a function of temperature. The temperature dependencies of thermal disorders were analyzed using the Debye and Einstein models for lattice vibrations. The Debye and Einstein temperatures for the first two shells of Bi{sub 2}Te{sub 3} are similar to those of Sb{sub 2}Te{sub 3} within the uncertainty in the data. However, the Debye and Einstein temperatures for the third shell of Bi-Bi are significantly lower than those of the third shell of Sb-Sb. The Einstein temperature for the third shell is consistent with a soft phonon mode in both Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3}. The lower Einstein temperature of Bi-Bi relative to Sb-Sb is consistent with the lower value of thermal conductivity of Bi{sub 2}Te{sub 3} relative to Sb{sub 2}Te{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Energy harvesting from low frequency applications using piezoelectric materials

In an effort to eliminate the replacement of the batteries of electronic devices that are difficult or impractical to service once deployed, harvesting energy from mechanical vibrations or impacts using piezoelectric materials has been researched over the last several decades. However, a majority of these applications have very low input frequencies. This presents a challenge for the researchers to optimize the energy output of piezoelectric energy harvesters, due to the relatively high elastic moduli of piezoelectric materials used to date. This paper reviews the current state of research on piezoelectric energy harvesting devices for low frequency (0–100 Hz) applications and the methods that have been developed to improve the power outputs of the piezoelectric energy harvesters. Various key aspects that contribute to the overall performance of a piezoelectric energy harvester are discussed, including geometries of the piezoelectric element, types of piezoelectric material used, techniques employed to match the resonance frequency of the piezoelectric element to input frequency of the host structure, and electronic circuits specifically designed for energy harvesters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Texture evolution in nanocrystalline iron films deposited using biased magnetron sputtering

Fe thin films were deposited on sodium chloride (NaCl) substrates using magnetron sputtering to investigate means of texture control in free standing metal films. The Fe thin films were studied using transmission electron microscopy equipped with automated crystallographic orientation microscopy. Using this technique, the microstructure of each film was characterized in order to elucidate the effects of altering deposition parameters. The natural tendency for Fe films grown on (100) NaCl is to form a randomly oriented nanocrystalline microstructure. By careful selection of substrate and deposition conditions, it is possible to drive the texture of the film toward a single (100) orientation while retaining the nanocrystalline microstructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗