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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study

Exploration beyond the known phase space of thermodynamically stable compounds into the realm of metastable materials is a frontier of materials chemistry. The application of high pressure in experiment and theory provides a powerful vector by which to explore this uncharted phase space, allowing discovery of complex new structures and bonding in the solid state. We harnessed this approach for the Cu–Bi system, where the realization of new phases offers potential for exotic properties such as superconductivity. This potential is due to the presence of bismuth, which, by virtue of its status as one of the heaviest stable elements, forms a critical component in emergent materials such as superconductors and topological insulators. To fully investigate and understand the Cu–Bi system, we welded theoretical predictions with experiment to probe the Cu–Bi system under high pressures. By employing the powerful approach of in situ X-ray diffraction in a laser-heated diamond anvil cell (LHDAC), we thoroughly explored the high-pressure and high-temperature (high-PT) phase space to gain insight into the formation of intermetallic compounds at these conditions. We employed density functional theory (DFT) calculations to calculate a pressure versus temperature phase diagram, which correctly predicts that CuBi is stabilized at lower pressures than Cu11Bi7, and allows us to uncover the thermodynamic contributions responsible for the stability of each phase. Detailed comparisons between the NiAs structure type and the two high-pressure Cu–Bi phases, Cu11Bi7 and CuBi, reveal the preference for elemental segregation within the Cu–Bi phases, and highlight the unique channels and layers formed by ordered Cu vacancies. The electron localization function from DFT calculations account for the presence of these “voids” as a manifestation of the lone pair orientation on the Bi atoms. Our study demonstrates the power of joint experimental–computational work in exploring the chemistry occurring at high-PT conditions. The existence of multiple high-pressure-stabilized phases in the Cu–Bi binary system, which can be readily identified with in situ techniques, offers promise for other systems in which no ambient pressure phases are known to exist.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths

We present a joint experimental and computational study of the hexacyanoferrate aqueous complexes at equilibrium in the 250 meV to 7.15 keV regime. The experiments include the vibrational spectroscopy of the cyanide ligands, the valence electronic absorption spectra and Fe 1s core hole spectra using X-ray absorption and emission techniques. These experiments are accompanied by density functional theory (DFT) based quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations and spectroscopy calculations of the experiments spanning the IR to X-ray wavelengths. Our simulations, including explicit solvent effects, across this large energy window allows for a systematic comparison of vibrational, valence electronic and core-level spectra. The analysis reveals how the local solvation environment influences the geometric and electronic structure and impacts the line shape and intensity of the observed spectral features in the infrared, optical and X-ray wavelengths.

Ross, Matthew↗
DOE OSTI2018

A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes

A detailed mechanistic study of the electrochemical hydrogenation of aldehydes is presented toward the goal of identifying how organic molecules in solution behave at the interface with charged surfaces and what is the best manner to convert them. Specifically, this study focuses on designing an electrocatalytic route for ambient temperature post-pyrolysis treatment of bio-oil. Aldehyde reductions are needed to convert biomass into fuels or chemicals. A combined experimental and computational approach is taken toward catalyst design to provide testable hypotheses regarding catalyst composition, activity, and selectivity. Electrochemical hydrogenation mechanisms for benzaldehyde and pentanal reduction are found to proceed by a coupled proton-electron transfer process. Initial results show that Au, Ag, Cu, and C catalysts exhibit the highest conversion to alcohol products. These catalysts are suitable because they show high cathodic onset potentials for H2 formation and low cathodic onset potentials for organic reduction. Conversion of aromatic aldehydes is found to be appreciably higher than aliphatic ones. Classical molecular dynamics simulations of solvent and substrate mixtures in an electrolytic cell were performed to assess how species concentrations vary at the solid/liquid interface and in the bulk as a function of applied voltage. Results show that an increase in voltage in the electrolytic cell decreases organic and increases water mole fractions at the solid/liquid interface. In this current study, charged cathodic surfaces result in carbonyl orientations at the surface that do not favor electron transfer. Repulsion of organic substrates to the bulk must be compensated by strong adhesion to the electrode surface. Implications on catalyst choice and process design are discussed.

Pyrolysis Oil upgrading, Atomistic Simulations, El↗
DOE OSTI2014

A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones

A number of physical properties of aminosilicones have been determined experimentally and predicted computationally. It was found that COSMO-RS predicted the densities of the materials under study to within about 4% of the experimentally determined values. Vapor pressure measurements were performed, and all of the aminosilicones of interest were found to be significantly less volatile than the benchmark MEA material. COSMO-RS was reasonably accurate for predicting the vapor pressures for aminosilicones that were thermally stable. The heat capacities of all aminosilicones tested were between 2.0 and 2.3 J/(g.degrees C); again substantially lower than a benchmark 30% aqueous MEA solution. Surface energies for the aminosilicones were found to be 23.3-28.3 dyne/cm and were accurately predicted using the parachor method.

Perry, RJ↗
DOE OSTI2013

Combined Theoretical and Experimental Analysis of Processes Determining Cathode Performance in Solid Oxide Fuel Cells

Solid oxide fuel cells (SOFC) are under intensive investigation since the 1980’s as these devices open the way for ecologically clean direct conversion of the chemical energy into electricity, avoiding the efficiency limitation by Carnot’s cycle for thermochemical conversion. However, the practical development of SOFC faces a number of unresolved fundamental problems, in particular concerning the kinetics of the electrode reactions, especially oxygen reduction reaction. We review recent experimental and theoretical achievements in the current understanding of the cathode performance by exploring and comparing mostly three materials: (La,Sr)MnO3 (LSM), (La,Sr)(Co,Fe)O3 (LSCF) and (Ba,Sr)(Co,Fe)O3 (BSCF). Special attention is paid to a critical evaluation of advantages and disadvantages of BSCF, which shows the best cathode kinetics known so far for oxides. We demonstrate that it is the combined experimental and theoretical analysis of all major elementary steps of the oxygen reduction reaction which allows us to predict the rate determining steps for a given material under specific operational conditions and thus control and improve SOFC performance.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).

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

Charging toward improved lithium-ion polymer electrolytes: exploiting synergistic experimental and computational approaches to facilitate materials design

Ion-conducting polymer electrolytes are attractive materials for all-solid-state lithium-ion batteries (LiBs) as a result of their potential to improve performance, mitigate safety concerns, and facilitate efficient device processing. Understanding how lithium-ionic transport is influenced by the macromolecular features, such as dielectric strength, solvation site connectivity, monomer segment relaxation timescales, segregation strength, and mesophase composition, is crucial for advancing ion-conducting materials. The integration of experimental and computational efforts can provide comprehensive links between chemical and structural characteristics (e.g., ion solvation, chain mobility, morphology) and macroscopic performance properties, accelerating the adoption of next-generation polymer electrolytes. Furthermore, this perspective highlights several synergistic experimental–computational approaches that have provided unique insights into local ion and polymer interactions, chain dynamics, and thermodynamics to promote the rational design of new ion-conducting polymers. Additionally, this work concludes with several suggested areas in which methodologies can be augmented, novel properties can be realized, and polymer electrolytes can be integrated to generate more robust LiB systems.

25 ENERGY STORAGE↗
DOE OSTI2012

ELMy H-mode linear simulation with 3-field model on experimental advanced superconducting tokamak using BOUT++

H-mode plasmas with ELM (edge localized mode) have been realized on experimental advanced superconducting tokamak (EAST) with 2.45 GHz low hybrid wave at P{sub LHW}{approx}1 MW in 2010. Data from EAST experiments including magnetic geometry, measured pressure profiles, and calculated current profiles are used to investigate the physics of ELM utilizing the BOUT++ code. Results from linear simulations show that the ELMs in EAST are dominated by resistive ballooning modes. When the Lundquist number (dimensionless ratio of the resistive diffusion time to the Alfven time) is equal to or less than 10{sup 7}, the resistive ballooning modes are found to become unstable in the ELMy H-mode plasma. For a fixed pedestal pressure profile, increasing plasma current generates more activities of low-n ELMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Resolving small signal measurements in experimental plasma environments using calibrated subtraction of noise signals

The performance of many diagnostic and control systems within fusion and other fields of research are often detrimentally affected by spurious noise signals. This is particularly true for those (such as radiation or particle detectors) working with very small signals. Common sources of radiated and conducted noise in experimental fusion environments include the plasma itself and instrumentation. The noise complicates data analysis, as illustrated by noise on signals measured with the heavy ion beam probe (HIBP) installed on the Madison Symmetric Torus. The noise is time-varying and often exceeds the secondary ion beam current (in contrast with previous applications). Analysis of the noise identifies the dominant source as photoelectric emission from the detectors induced by ultraviolet light from the plasma. This has led to the development of a calibrated subtraction technique, which largely removes the undesired temporal noise signals from data. The advantages of the technique for small signal measurement applications are demonstrated through improvements realized on HIBP fluctuation measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Effects of heating power on divertor in-out asymmetry and scrape-off layer flow in reversed field on Experimental Advanced Superconducting Tokamak

The dependence of divertor asymmetry and scrape-off layer (SOL) flow on heating power has been investigated in the Experimental Advanced Superconducting Tokamak (EAST). Divertor plasma exhibits an outboard-enhanced in-out asymmetry in heat flux in lower single null configuration for in reversed (ion ∇B drift direction toward the upper X-point) field directions. Upper single null exhibits an inboard-favored asymmetry in low heating power condition, while exhibits an outboard-favored asymmetry when increasing the heating power. Double null has the strongest in-out asymmetry in heat flux, favoring the outer divertor. The in-out asymmetry ratios of q{sub t,out}/q{sub t,in} and P{sub out}/P{sub total} increase with the power across the separatrix P{sub loss}, which is probably induced by the enhanced radial particle transport due to a large pressure gradient. The characteristics of the measured SOL parallel flow under various discharge conditions are consistent with the Pfirsch-Schlüter (PS) flow with the parallel Mach number M{sub ∥} decreasing with the line averaged density but increasing with P{sub loss}, in the same direction as the PS flow. The contributions of both poloidal E×B drift and parallel flow on poloidal particle transport in SOL on EAST are also assessed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Experimental evidence for the formation of CoFe{sub 2}C phase with colossal magnetocrystalline-anisotropy

Attainment of magnetic order in nanoparticles at room temperature is an issue of critical importance for many different technologies. For ordinary ferromagnetic materials, a reduction in size leads to decreased magnetic anisotropy and results in superparamagnetic relaxations. If, instead, anisotropy could be enhanced at reduced particle sizes, then it would be possible to attain stable magnetic order at room temperature. Herein, we provide experimental evidence substantiating the synthesis of a cobalt iron carbide phase (CoFe{sub 2}C) of nanoparticles. Structural characterization of the CoFe{sub 2}C carbide phase was performed by transmission electron microscopy, electron diffraction and energy electron spectroscopy. X-ray diffraction was also performed as a complimentary analysis. Magnetic characterization of the carbide phase revealed a blocking temperature, T{sub B}, of 790 K for particles with a domain size as small as 5 ± 1 nm. The particles have magnetocrystalline anisotropy of 4.6 ± 2 × 10{sup 6 }J/m{sup 3}, which is ten times larger than that of Co nanoparticles. Such colossal anisotropy leads to thermally stable long range magnetic order. Moreover, the thermal stability constant is much larger than that of the commonly used FePt nanoparticles. With thermal stability and colossal anisotropy, the CoFe{sub 2}C nanoparticles have huge potential for enhanced magnetic data storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Long path-length experimental studies of longitudinal phenomena in intense beams

Intense charged particle beams are nonneutral plasmas as they can support a host of plasma waves and instabilities. The longitudinal physics, for a long beam, can often be reasonably described by a 1-D cold-fluid model with a geometry factor to account for the transverse effects. The plasma physics of such beams has been extensively studied theoretically and computationally for decades, but until recently, the only experimental measurements were carried out on relatively short linacs. This work reviews experimental studies over the past five years on the University of Maryland Electron Ring, investigating longitudinal phenomena over time scales of thousands of plasma periods, illustrating good agreement with simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Experimental investigations of ablation stream interaction dynamics in tungsten wire arrays: Interpenetration, magnetic field advection, and ion deflection

Experiments have been carried out to investigate the collisional dynamics of ablation streams produced by cylindrical wire array z-pinches. A combination of laser interferometric imaging, Thomson scattering, and Faraday rotation imaging has been used to make a range of measurements of the temporal evolution of various plasma and flow parameters. This paper presents a summary of previously published data, drawing together a range of different measurements in order to give an overview of the key results. The paper focuses mainly on the results of experiments with tungsten wire arrays. Early interferometric imaging measurements are reviewed, then more recent Thomson scattering measurements are discussed; these measurements provided the first direct evidence of ablation stream interpenetration in a wire array experiment. Combining the data from these experiments gives a view of the temporal evolution of the tungsten stream collisional dynamics. In the final part of the paper, we present new experimental measurements made using an imaging Faraday rotation diagnostic. These experiments investigated the structure of magnetic fields near the array axis directly; the presence of a magnetic field has previously been inferred based on Thomson scattering measurements of ion deflection near the array axis. Although the Thomson and Faraday measurements are not in full quantitative agreement, the Faraday data do qualitatively supports the conjecture that the observed deflections are induced by a static toroidal magnetic field, which has been advected to the array axis by the ablation streams. It is likely that detailed modeling will be needed in order to fully understand the dynamics observed in the experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2017

Gas Gun Model and Comparison to Experimental Performance of Pipe Guns Operating with Light Propellant Gases and Large Cryogenic Pellets

Injection of multiple large (~10 to 30 mm diameter) shattered pellets into ITER plasmas is presently part of the scheme planned to mitigate the deleterious effects of disruptions on the vessel components. To help in the design and optimize performance of the pellet injectors for this application, a model referred to as “the gas gun simulator” has been developed and benchmarked against experimental data. The computer code simulator is a Java program that models the gas-dynamics characteristics of a single-stage gas gun. Following a stepwise approach, the code utilizes a variety of input parameters to incrementally simulate and analyze the dynamics of the gun as the projectile is launched down the barrel. Using input data, the model can calculate gun performance based on physical characteristics, such as propellant-gas and fast-valve properties, barrel geometry, and pellet mass. Although the model is fundamentally generic, the present version is configured to accommodate cryogenic pellets composed of H2, D2, Ne, Ar, and mixtures of them and light propellant gases (H2, D2, and He). The pellets are solidified in situ in pipe guns that consist of stainless steel tubes and fast-acting valves that provide the propellant gas for pellet acceleration (to speeds ~200 to 700 m/s). The pellet speed is the key parameter in determining the response time of a shattered pellet system to a plasma disruption event. The calculated speeds from the code simulations of experiments were typically in excellent agreement with the measured values. With the gas gun simulator validated for many test shots and over a wide range of physical and operating parameters, it is a valuable tool for optimization of the injector design, including the fast valve design (orifice size and volume) for any operating pressure (~40 bar expected for the ITER application) and barrel length for any pellet size (mass, diameter, and length). Key design parameters and proposed values for the pellet injectors for the ITER disruption mitigation systems are discussed.

Combs, Stephen Kirk↗