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Results for “vibrational analysis”

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 OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vibration of a cryomodule’s coupler during road transportation: Multibody analysis and experimental validation

The road transportation of critical components for cryogenic cryomodules is a challenging task. Indeed, the shipping and the handling of fundamental sub-assemblies can expose these components to harmful dynamic loads that can jeopardize their structural integrity. This article has the purpose of developing a finite element multibody model capable of assessing the acceleration on a test coupler for a cavity of the Single Spoke Resonator 1 subjected to a typical road transportation trip. A multibody model consisting of rigid bodies and finite element–imported flexible bodies has been created allowing a comparison of the simulated and experimental acceleration. Afterwards, an experimental on-road test, whose set-up is described in this article, has been carried out at Fermilab with instrumented components. Being able to effectively simulate and validate the dynamic effects on such sub-assemblies makes it possible, for the future, to simulate more complex structures subject to dynamic loadings, such as the entire cryomodules during shipping. Furthermore, the results from the simulations can be used to guide the design of new suspension systems suitable for the reduction mitigation of structural vibration during the road transportation of cryomodules.

42 ENGINEERING↗
DOE OSTI2021

Stress analysis using direct-S wavelets produced by a vertical vibrator

We have determined how to extract the azimuth of maximum horizontal stress (SHmax) in deep rocks by doing a simple 360° mathematical rotation of a downgoing direct-S wavelet generated at the baseplate of a surface-based vertical vibrator. We worked with direct-S wavelets that travel through stressed rocks to a deep horizontal vertical seismic profile (VSP) geophone. We find that the azimuth where a polarity reversal occurs in mathematical rotations of this downgoing direct-S wavelet defines the azimuth of the SHmax in the overlying rocks. We tested this direct-S wavelet rotation method for determining the SHmax azimuth at a site in the Illinois Basin using legacy VSP data acquired in 2013. SHmax azimuths indicated by this simple wavelet-rotation method were determined when vertical vibrators were stationed at zero offset, at far offset, and at different azimuths around a VSP receiver well. These VSP-based SHmax azimuths agreed with the azimuth of the SHmax found by traditional minifrac tests in the VSP receiver well. This simple VSP data analysis procedure for detecting the azimuth of maximum horizontal stress has never, to our knowledge, been reported or discussed in the geophysical literature. This technical finding should be of interest to the worldwide geophysical community, especially to people who need to monitor how stress fields shift when fluids are injected into, or extracted from, deep porous reservoirs.

Geochemistry & Geophysics↗
DOE OSTI2022

Vibrational control of the reaction pathway in the H + CHD 3 → H 2 + CD 3 reaction

An accurate full-dimensional quantum state-to-state simulation of the six-atom title reaction based on first-principles theory is reported. Counterintuitive effects are found: Increasing the energy in the reactant’s CD 3 umbrella vibration reduces the energy in the corresponding product vibration. An in-depth analysis reveals the crucial role of the effective dynamical transition state: Its geometry is controlled by the vibrational states of the reactants and subsequently controls the quantum state distribution of the products. This finding enables generalizing the concept of transition state control of chemical reactions to the quantum state–specific level.

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

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and inherent safety. The high concentration of salts is widely known to suppress the decomposition of water, which otherwise limits the stability of conventional aqueous salt-in-water electrolytes (SiWE). Nevertheless, the microstructural features of WiSE that lead to this enhanced stability have not yet been fully elucidated. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, and spectroscopic properties of LiTFSI SiWE and WiSE solutions. A detailed mapping of water-water and water-anion hydrogen bonding and cation–anion electrostatic interactions is reported for both electrolytes. Structural features are presented in terms of both radial and spatial distribution functions. Analysis of IR and vibrational power spectra reveal key differences in the intermolecular interactions in SiWE and WiSE that arise from modified solvation shell structures. Finally, the results obtained herein reveal the most important structural and spectroscopic differences between the electrolytes in normal and superconcentrated concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The role of an intramolecular hydrogen bond in the redox properties of carboxylic acid naphthoquinones

A bioinspired naphthoquinone model of the quinones in photosynthetic reaction centers but bearing an intramolecular hydrogen-bonded carboxylic acid has been synthesized and characterized electrochemically, spectroscopically, and computationally to provide mechanistic insight into the role of proton-coupled electron transfer (PCET) of quinone reduction in photosynthesis. The reduction potential of this construct is 370 mV more positive than the unsubstituted naphthoquinone. In addition to the reversible cyclic voltammetry, infrared spectroelectrochemistry confirms that the naphthoquinone/naphthoquinone radical anion couple is fully reversible. Calculated redox potentials agree with the experimental trends arising from the intramolecular hydrogen bond. Molecular electrostatic potentials illustrate the reversible proton transfer driving forces, and analysis of the computed vibrational spectra supports the possibility of a combination of electron transfer and PCET processes. The significance of PCET, reversibility, and redox potential management relevant to the design of artificial photosynthetic assemblies involving PCET processes is discussed.

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

Condition monitoring of permanent magnet AC machines for all-electric transportation systems: State of the art

The current state of the art on emerging and efficient techniques for condition monitoring of permanent magnet (PM) alternating-current (AC) machines deployed in electric vehicle (EV) applications is presented. The discussion includes the most common and specific types of faults in PM motors, such as rotor demagnetisation and stator inter-turn faults, respectively. Fault indicators, such as voltage (v s ) and current (i s ) signals and machine signatures based on motor back electromotive force (EMF) (E B ) and magnetic flux (φ), are taken into account as a measuring quantity in diagnosing motor faults. Other signatures, including thermal analysis, acoustic noise, and vibrations, are also illustrated as some of the emerging techniques in estimating the performance of EV motors while under operations. In addition, various fault modelling methods, condition monitoring techniques, and comprehensive approaches applied in diagnosing the effect of machine faults during its incipient stages are illustrated. Since most of the fault diagnostic techniques discussed here include only machine-based quantities as fault indices/indicators, the provided solutions are therefore found to be more reliable and accurate for diagnosing the motor faults. This comprehensive review study is inclusive of the existing fault diagnostic techniques, which are currently employed in industrial and commercial practices, in addition to the new methodologies proposed by the authors. All the given condition monitoring schemes therefore seem significantly vital in estimating the state of health of PM AC machines while under operation in all-electric transportation systems.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Protein Dynamics by Two-Dimensional Infrared Spectroscopy

Proteins function as ensembles of interconverting structures. The motions span from picosecond bond rotations to millisecond and longer subunit displacements. Characterization of functional dynamics on all spatial and temporal scales remains challenging experimentally. Two-dimensional infrared spectroscopy (2D IR) is maturing as a powerful approach for investigating proteins and their dynamics. We outline the advantages of IR spectroscopy, describe 2D IR and the information it provides, and introduce vibrational groups for protein analysis. We highlight example studies that illustrate the power and versatility of 2D IR for characterizing protein dynamics and conclude with a brief discussion of the outlook for biomolecular 2D IR.

Chemistry↗
DOE OSTI2025

Strong Proton‐Phonon Coupling Drives Fast Ion Transport in Perovskites

Conduction of protons in solids is a cooperative process propelled by phonons, with molecular details obscured by the irregular movements in the thermal bath. It is shown that substitution with Y forms an imaginary phonon mode, instrumental for the function as proton conductor and effectively lowering the activation barrier for proton transport. To untangle the interplay in the exemplary proton conductor BaSn 0.9 Y 0.1 O 3 , its crystallographic structure is determined with high resolution neutron diffractometry and its phonon density of states with density functional theory calculations, experimentally validated by element specific nuclear resonant vibration spectroscopy. Based on phonon analysis, a quantitative transport model is present, which predicts the activation energy and performance by the ratio of ionic radii. Rather than individual vibrational modes, it is the oxygen sub-lattice which exerts its momentum on the protons. The extent of this momentum transfer is governed by the ratio of ionic radii. This model extends the transition state theory by the phonon-phonon interaction and complements the previously proposed idea that lattice dynamics is decisive for proton transport and specifies which properties of the material exactly define the vibration properties.

activation barriers↗
DOE OSTI2024

Condenser Enclosure Vibration Isolation Mount Selection

A mini split cooling system will be used to maintain temperature requirements in a mobile secure transport system. While the split cooling system was designed to be used in static residential or commercial applications, it was selected for this transportation application due to a unique set of security requirements. However, the system’s ability maintain reliability and survive prolonged long-term shock and vibration is a significant concern. The mitigation strategy is to select vibration isolation mounts and perform lifetime shock and vibration testing to demonstrate survivability. The goal of this study is to generate a finite element model of the system and perform modal analysis to inform selection of vibration mounts to minimize the amount of vibrational energy transferred to the split cooling system. The scope of this report is limited to study of the condensing unit only, and geometric variation of the assembly will not be allowed.

42 ENGINEERING↗
DOE OSTI2023

Achieving Reliability Excellence at LANL: PdM Program Overview [Slides]

The LANL Team consists of a reliability manager, two reliability engineers, and one reliability technologist. They provide analysis and support in the following technologies: vibration, thermography, ultrasonic, motion amplification, balancing and alignment, motor current, and fluid analysis (coming soon).

42 ENGINEERING↗
DOE OSTI2020

Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support

As a first step toward the rational design of Co-based catalysts with a higher activity and selectivity, we determine how one can activate a C-O bond at the interface between a metal oxide cluster and a Co(0001) support. The hypothesis here is that the metal ions in metal oxide clusters on a Co(0001) support enhance the adsorption of CO and weaken the C-O bond strength, which can then facilitate the dissociation of the CO reactant. To test this hypothesis, we developed three computational models of Ti4O8/Co(0001), Zr4O8/Co(0001), and Mn8O8/Co(0001). We quantify the CO adsorption behavior at the interface sites between an oxide cluster and the Co(0001) support as well as the corresponding IR spectra. We correlate the computed CO stretch frequencies with their CO adsorption energies, as well as the CO stretch frequency with the C-O bond length, and related these findings to the changes in the chemical bonding in the bound CO. The interface is the most favorable site for CO adsorption. Adsorption results in an increase of the C-O bond length and a decrease in its vibrational frequency. From a chemical bonding analysis, the bond order in CO at this site drops from 3 (in the gas phase) to 1. This decrease in bond order is a necessary precursor stage for CO dissociation. The experimental measurements of the corresponding FTIR spectra support this point. The favorability of CO adsorption at the interface sites is due to an electron transfer from the metal ion in the metal oxide cluster to the O atom in CO. We establish a linear relationship between C-O bond length and CO frequency and this relationship is found to be independent of the support, type of metal oxide cluster, or the adsorption site.

Fischer-Tropsch Synthesis, Heterogeneous Catalysis↗
DOE OSTI2022

Reversible motions and disordered structure of soft particles in amorphous solids

In amorphous solids, soft vibrational modes derived from normal mode analysis can be utilized to identify the soft particles that are prone to irreversible rearrangements. However, the normal mode analysis approach cannot explain why the spatial distributions of clustered soft particles do not change over time. We define a softness parameter based on the vibrational density of states calculated directly from molecular dynamics simulations with both the harmonic vibrations and anharmonic relaxations being properly captured at finite temperatures. This parameter spontaneously correlates with the real space atomic motions and the dynamics heterogeneity. Using the softness parameter, we show that the softest particles are confined within rigid cages. These particles keep rearranging reversibly without long-range diffusion. The moderately soft particles rearrange irreversibly, and the hard particles mainly participate in vibrations without rearrangement. Here, we also show that the soft particles form locally disordered structures, while the hard particles present strong ordering. These findings confirm the defective nature of soft particles, and provide insights on the nature of softness as the ability to rearrange, but not necessarily irreversibly.

36 MATERIALS SCIENCE↗