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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Progress and roadmap for electro-privileged transformations of bio-derived molecules

Biomass incorporates carbon captured from the atmosphere and can serve as a renewable feedstock for producing valuable chemicals and fuels. Here we look at how electrochemical approaches can impact biomass valorization, focusing on identifying chemical transformations that leverage renewable electricity and feedstocks to produce valorized products via electro-privileged transformations. First, we recommend that the field should explore widening the spectrum of platform chemicals derived from bio-feedstocks, thus offering pathways to molecules that have historically been derived from petroleum. Second, we identify opportunities in electrocatalytic production of energy-dense fuels from biomass that utilize water as the hydrogen source and renewable electricity as the driving force. Finally, we look at the potential in electrochemical depolymerization to preserve key functional groups in raw feedstocks that would otherwise be lost during harsh pre-treatments in traditional depolymerization routes. Finally, on the basis of these priorities, we suggest a roadmap for the integration of biomass and electrochemistry and offer milestones required to tap further into the potential of electrochemical biomass valorization.

electrocatalysis↗
DOE OSTI2013

Investigating phase transformation in the Li1.2Co0.1Mn0.55Ni0.15O2 lithium-ion battery cathode during high-voltage hold (4.5 V) via magnetic, X-ray diffraction and electron microscopy studies

This study is the first that provides evidence of phase transformation in a Li-rich Li1.2Co0.1Mn0.55Ni0.15O2 cathode material for lithium-ion batteries (LIBs) during constant voltage charging. Diffraction and magnetic measurement techniques were successfully implemented to investigate the structural transformation in this cathode material during holding a half-cell at 4.5 V in a charged state. The results from X-ray diffraction showed a decrease in c-lattice parameters during high-voltage hold. Magnetic data revealed an increase in average effective magnetic moments of transition metal (TM) ions at constant voltage corresponding to a change in electronic states of TM ions. Analysis showed the reduction of Ni4+ to Ni2+, which was attributed to charge compensation due to oxygen loss. The appearance of the strong {100} forbidden reflection in the single-crystal selected area electron diffraction (SAED) data was attributed to migration of transition metal ions to the octahedral vacancy sites in the lithium layer during high-voltage hold, which was in agreement with the magnetization results. After prolonged hold at 4.5 V, high-resolution transmission electron microscopy (TEM) images along with SAED results showed the presence of spinel phases in the particles, indicating a layered to spinel like phase transformation at constant voltage in agreement with the magnetic data. The results obtained from these magnetic and diffraction studies furnish the fundamental understanding of the structural transformation pathways in Li-rich cathodes at constant voltage and will be instrumental for modifying the parent structure to achieve greater stability.

Mohanty, Debasish↗
DOE OSTI2014

Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians

In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Linear-algebraic bath transformation for simulating complex open quantum systems

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallel chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Phase transformations in Ln 2 O 3 materials irradiated with swift heavy ions

Phase transformations induced in the cubic C-type lanthanide sesquioxides, Ln 2 O 3 (Ln = Sm, Gd, Ho, Tm, and Lu), by dense electronic excitation are investigated. The structural modifications resulting from exposure to beams of 185 MeV Xe and 2246 MeV Au ions are characterized using synchrotron x-ray diffraction and Raman spectroscopy. The formation of a B-type polymorph, an X-type nonequilibrium phase, and an amorphous phase are observed. The specific phase formed and the transformation rate show dependence on the material composition, as well as the ion beam mass and energy. Atomistic mechanisms for these transformations are determined, indicating that formation of the B-type phase results from the production of anti-Frenkel defects and the aggregation of anion vacancies into planar clusters, whereas formation of the X-type and amorphous phases requires extensive displacement of both anions and cations. Here, the observed variations in phase behavior with changing lanthanide ionic radius and deposited electronic energy density are related to the energetics of these transformation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In situ analysis of the structural transformation of glassy carbon under compression at room temperature

Room temperature compression of graphitic materials leads to interesting superhard sp 3 rich phases which are sometimes transparent. In the case of graphite itself, the sp 3 rich phase is proposed to be monoclinic M-carbon; however, for disordered materials such as glassy carbon the nature of the transformation is unknown. We compress glassy carbon at room temperature in a diamond anvil cell, examine the structure in situ using x-ray diffraction, and interpret the findings with molecular dynamics modeling. Experiment and modeling both predict a two-stage transformation. First, the isotropic glassy carbon undergoes a reversible transformation to an oriented compressed graphitic structure. This is followed by a phase transformation at ~35 GPa to an unstable, disordered sp 3 rich structure that reverts on decompression to an oriented graphitic structure. Analysis of the simulated sp 3 rich material formed at high pressure reveals a noncrystalline structure with two different sp 3 bond lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Medium-Voltage Testbed for Comparing Advanced Power Line Sensors vs. Measurement Transformers with Electrical Grid Events

Electrical utilities have relied upon potential transformers (PTs) and current transformers (CTs) for very accurate metering and to provide reliable signals for protective relays. Less expensive alternative sensing technologies offer the possibility of wider deployment, particularly in grids that employ distributed energy resources. In this work, the performance of an advanced medi-um-voltage sensor is compared with a reference PT and CT and experimentally evaluated for different power grid scenarios on an advanced outdoor power line sensor testbed at the US De-partment of Energy’s Oak Ridge National Laboratory. The sensor is based on a capacitive divider for voltage monitoring and a Rogowski coil with integrator for current monitoring. The advanced outdoor power line sensor testbed has a real-time simulator that was used to generate transient scenarios (e.g., electrical faults, capacitor bank operation, service restoration), while the analog signals were recorded by the same high resolution power meter. The behavior of analog signals, harmonic components, total harmonic distortion, and crest factors were assessed for this power line sensor compared with the reference PT/CT, because of the absence for testing standards for advanced outdoor power line sensors.

Piesciorovsky, Emilio↗
NASA NTRS1991

Improved FFT-based numerical inversion of Laplace transforms via fast Hartley transform algorithm

The disadvantages of numerical inversion of the Laplace transform via the conventional fast Fourier transform (FFT) are identified and an improved method is presented to remedy them. The improved method is based on introducing a new integration step length Delta(omega) = pi/mT for trapezoidal-rule approximation of the Bromwich integral, in which a new parameter, m, is introduced for controlling the accuracy of the numerical integration. Naturally, this method leads to multiple sets of complex FFT computations. A new inversion formula is derived such that N equally spaced samples of the inverse Laplace transform function can be obtained by (m/2) + 1 sets of N-point complex FFT computations or by m sets of real fast Hartley transform (FHT) computations.

Hwang, Chyi↗
NASA NTRS2015

CRISPR/Cas9-Assisted Transformation-Efficient Reaction (CRATER) for Near-Perfect Selective Transformation

The CRISPR (Clustered, Regularly Interspaced, Short Palindromic Repeats)/Cas9 system has revolutionized genome editing by providing unprecedented DNA-targeting specificity. Here we demonstrate that this system can be also applied in vitro to fundamental cloning steps to facilitate efficient plasmid selection for transformation and selective gene insertion into plasmid vectors by cleaving unwanted plasmid byproducts with a single-guide RNA (sgRNA)-Cas9 nuclease complex. Using fluorescent and chromogenic proteins as reporters, we demonstrate that CRISPR/Cas9 cleavage excludes multiple plasmids as well as unwanted ligation byproducts resulting in an unprecedented increase in the transformation success rate from approximately 20% to nearly 100%. Thus, this CRISPR/Cas9-Assisted Transformation-Efficient Reaction (CRATER) protocol is a novel, inexpensive, and convenient application to conventional molecular cloning to achieve near-perfect selective transformation.

molecular cloning↗
DOE OSTI2016

Magnetic and magneto-transport studies of substrate effect on the martensitic transformation in a NiMnIn shape memory alloy

The effect of substrates on the magnetic and transport properties of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} ultra-thin films were studied theoretically and experimentally. High quality 8-nm films were grown by laser-assisted molecular beam epitaxy deposition. Magneto-transport measurements revealed that the films undergo electronic structure transformation similar to those of bulk materials at the martensitic transformation. The temperature of the transformation depends strongly on lattice parameters of the substrate. To explain this behavior, we performed DFT calculations on the system and found that different substrates change the relative stability of the ferromagnetic (FM) austenite and ferrimagnetic (FiM) martensite states. We conclude that the energy difference between the FM austenite and FiM martensite states in Ni{sub 2}Mn{sub 1.5}In{sub 0.5} films grown on MgO (001) substrates is ΔE = 0.20 eV per NiMnIn f.u, somewhat lower compared to ΔE = 0.24 eV in the bulk material with the same lattice parameters. When the lattice parameters of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} film have values close to those of the MgO substrate, the energy difference becomes ΔE = 0.08 eV per NiMnIn f.u. These results suggest the possibility to control the martensitic transition in thin films through substrate engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Generalization for transformations of T{sup 1}-bundle which induced by conformal transformations of their base

Induced transformations of an almost contact metric structure on the total space of a principal T{sup 1}-bundle over an almost Hermitian manifold are considered. The concept of a generalized conformal transformation is introduced. The invariance of classes of almost contact metric manifolds with respect to some generalized conformal transformations is studied. Bibliography: 6 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Multiphase Resistivity Model for Magnetic Nanocomposites Developed for High Frequency, High Power Transformation

New power conversion systems that offer promise to transform electricity grids into unified interactive supply networks require high-resistivity soft-magnetic materials to allow for switching of magnetic materials at frequencies approaching 100 kHz for power transformation in the megawatt range. Amorphous and nanocomposite soft-magnetic materials, which represent the state of the art in terms of high power densities and low losses at high frequencies, have resistivities that depend on the structures and spatial distributions of multiple phases in thin ribbons. We present a multiphase resistivity model applicable to nanocomposite materials by considering an equivalent circuit approach considering paths through an amorphous, crystalline, and growth inhibitor shell phase. We detail: (a) identification of amorphous, crystalline, and shell phases; (b) consideration of the role of the morphology of each phase in an equivalent circuit model for the resistance; (c) a two-band model for the Fe/Co composition dependence of the resistivity in crystalline and amorphous phases; (d) a virtual bound state model for resistivity to explain increased resistivity due to early transition-metal growth inhibitors in the shell surrounding the nanocrystalline phase; and (e) disorder effects on amorphous phase resistivity. Experimental design and results for systems of interest in high-frequency power transformation are discussed in the context of our model including: (a) techniques for measurements of cross-section and density, (b) four-point probe and surface resistivity measurements, and (c) measurements in Fe- and Co-rich systems comparing amorphous and nanocomposite materials.

DeGeorge, V↗
DOE OSTI2017

Chemical and physical controls on the transformation of amorphous calcium carbonate into crystalline CaCO3 polymorphs

Calcite and other crystalline polymorphs of CaCO3 can form by pathways involving amorphous calcium carbonate (ACC). Apparent inconsistencies in the literature indicate the relationships between ACC composition, local conditions, and the subsequent crystalline polymorphs are not yet established. This experimental study quantifies the control of solution composition on the transformation of ACC into crystalline polymorphs in the presence of magnesium. Using a mixed flow reactor to control solution chemistry, ACC was synthesized with variable Mg contents by tuning input pH, Mg/Ca, and total carbonate concentration. ACC products were allowed to transform within the output suspension under stirred or quiescent conditions while characterizing the evolving solutions and solids. As the ACC transforms into a crystalline phase, the solutions record a polymorph-specific evolution of pH and Mg/Ca.

Blue, Christina R.↗