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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

Distinct vibrational motions promote disparate excited-state decay pathways in cofacial perylenediimide dimers

A complex interplay of structural, electronic, and vibrational degrees of freedom underpins the fate of molecular excited states. Organic assemblies exhibit a myriad of excited-state decay processes, such as symmetry-breaking charge separation (SB-CS), excimer (EX) formation, singlet fission, and energy transfer. Recent studies of cofacial and slip-stacked perylene-3,4:9,10-bis(dicarboximide) (PDI) multimers demonstrate that slight variations in core substituents and H- or J-type aggregation can determine whether the system follows an SB-CS pathway or an EX one. However, questions regarding the relative importance of structural properties and molecular vibrations in driving the excited-state dynamics remain. Here, we use a combination of two-dimensional electronic spectroscopy, femtosecond stimulated Raman spectroscopy, and quantum chemistry computations to compare the photophysics of two PDI dimers. The dimer with 1,7-bis(pyrrolidin-1′-yl) substituents (5PDI2) undergoes ultrafast SB-CS from a photoexcited mixed state, while the dimer with bis-1,7-(3′,5′-di-t-butylphenoxy) substituents (PPDI2) rapidly forms an EX state. Examination of their quantum beating features reveals that SB-CS in 5PDI2 is driven by the collective vibronic coupling of two or more excited-state vibrations. In contrast, we observe signatures of low-frequency vibrational coherence transfer during EX formation by PPDI2, which aligns with several previous studies. We conclude that key electronic and structural differences between 5PDI2 and PPDI2 determine their markedly different photophysics.

Chemistry↗
NASA NTRS1982

Coupled rotor/airframe vibration analysis

A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

Sopher, R.↗
DOE OSTI2026

A meshing framework for digital twins for extrusion based additive manufacturing

Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard manufacturing practices. The internal microstructure of AM components has a significant impact on mechanical, vibrational, and shock properties and permits richer design space when this is controllable. Due to complex interactions of internal geometry of an extrusion-based AM component, it is common practice to assume homogeneous behavior or to perform characterization testing on specific toolpath configurations. To avoid testing or material waste, it is necessary to develop a consistently accurate numerical simulation framework with relevant boundary value problems that can handle the complicated geometry of internal material microstructure present in AM components. Herein, a framework is proposed to directly create computational meshes suitable for finite element analysis (FEA) of the fine-scale features generated from extrusion-based AM tool paths to maintain a strong process–structure–property-performance linkage. This mesh can be manually or automatically analyzed using standard FEA simulations such as quasi-static preloading or modal analysis. The framework allows an in-silico assessment of a target AM geometry where fine-scale features greatly impact quantities of design interest such as in soft elastomeric lattices where toolpath infill can greatly influence the self-contact of a structure in compression, which we use as a motivating exemplar. This approach greatly reduces both time and resource waste present in traditional build and test design cycles for non-intuitive design spaces, and acts as a tool for use in the production of a key component of a digital twin, a mesh suitable for finite element analysis. In conclusion, it also further allows for the exploration of toolpath infill to optimize component properties beyond simple linear properties such as density and stiffness.

Additive manufacturing↗
DOE OSTI2024

Computational insights into the structure of anhydrous Pu(III) oxalate

Despite the plutonium oxalate method's wide use in plutonium reprocessing, the method's mechanistic details remain unclear, particularly the identity of the plutonium oxidation state during conversion from an oxalate hydrate to the oxide. Recently, the optical vibrational spectra of Pu(III) oxalate during calcination were measured, providing an experimental reference for computational studies aimed at elucidating the oxalate structure. Here, in this work, we compare the vibrational and electronic properties of two candidate anhydrous Pu(III) oxalate structures calculated using density functional theory with recent experiments. We find that both structures are plausible and may coexist at experimental temperatures, providing insights into the broad features measured in the Raman and infrared spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene

Bismuthene is a heavy 2D material whose strong spin–orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. Here, in this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

deformation↗
DOE OSTI2024

Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe 2

Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density functional theory with advanced meta-generalized gradient approximations (meta-GGAs) and linear response time-dependent density functional theory (TDDFT) with state-of-the-art exchange-correlation kernels, we investigate the electronic, vibrational, and optical properties in 1T-TiSe 2 with and without CDW. In both bulk and monolayer TiSe 2 , the electronic bands and phonon dispersions in either normal or CDW (semiconducting) phase are described well via meta-GGAs, which separate the valence and conduction bands just as HSE06 does but with significantly more computational feasibility. The experimentally observed humps of electron energy loss spectroscopy are successfully reproduced in TDDFT. Our work opens the door to simulating these complexities in CDW compounds from first principles by revealing meta-GGAs as an accurate low-cost alternative to HSE06.

Electronic properties and materials↗
DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗
NASA NTRS1972

Development and evaluation of a device to simulate a sonic boom

A device to simulate the vibrational and acoustical properties of a sonic boom was developed and evaluated. The design employed a moving circular diaphragm which produced pressure variations by altering the volume of an air-tight enclosure that was located adjacent to an acoustical test chamber. A review of construction oriented problems, along with their solutions, is presented. The simulator is shown to produce the effects of sonic booms having pressure signatures with rise times as low as 5 milliseconds, durations as short as 80 milliseconds, and overpressures as high as 2.5 pounds per square foot. Variations in the signatures are possible by independent adjustments of the simulator. The energy spectral density is also shown to be in agreement with theory and with actual measurements for aircraft.

Rash, L. C.↗
NASA NTRS1971

Some heuristic procedures for analyzing random vibration of nonlinear oscillators.

The stationary response of a lightly damped nonlinear oscillator subjected to wideband random excitation can be examined as an example of thermal equilibrium. It may be assumed that the response consists of a series of free-vibration cycles with small random fluctuations in phase and amplitude. Certain statistical properties of the response can be estimated by averaging corresponding properties of the free vibration with respect to cycle amplitude distributions. Such heuristic procedures for determining the expected frequency and the autocorrelation function of the stationary response are outlined. Some additional results concerning first-passage problems for nonlinear oscillators are included.

Crandall, S. H.↗
NASA NTRS1987

Structural tailoring using the SSME/STAEBL code

Space Shuttle Main Engine/Structural Tailoring of Engine Blades (SSME/STAEBL) was developed by systematically modifying and enhancing the STAEBL code developed by Pratt and Whitney under contract to NASA Lewis Research Center. STAEBL was designed for application to gas turbine blade design. Typical design variables include blade thickness distribution and root chord. Typical constraints include resonance margins, root stress, and root to chord ratios. In this program, the blade is loaded by centrifugal forces only. Additions and modifications of STAEBL included in SSME/STAEBL include (1) thermal stress analysis; (2) gas dynamic (pressure) loads; (3) temperature dependent material and thermal properties; (4) forced vibrations; (5) tip displacement constraints; (6) single crystal material analysis; (7) blade cross section stacking offsets; and (8) direct time integration algorithm for transient dynamic response. Capabilities are also included which permit data transfer from finite element models and stand-alone analysis.

Rubinstein, Robert↗
NASA NTRS1951

Calculation of the bending stresses in helicopter rotor blades

A comparatively rapid method is presented for determining theoretically the bending stresses of helicopter rotor blades in forward flight. The method is based on the analysis of the properties of a vibrating beam, and its uniqueness lies in the simple solution of the differential equation which governs the motion of the bent blades.

De Guillenchmidt, P↗
NASA NTRS1994

An investigation of the processes controlling ozone in the upper stratosphere

Photolysis of vibrationally excited oxygen produced by ultraviolet photolysis of ozone in the upper stratosphere is incorporated into the Lawrence Livermore National Laboratory 2-D zonally averaged chemical-radiative-transport model of the troposphere and stratosphere. The importance of this potential contributor of odd oxygen to the concentration of ozone is evaluated based upon recent information on vibrational distributions of excited oxygen and upon preliminary studies of energy transfer from the excited oxygen. When the energy transfer rate constants of previous work are assumed, increases in model ozone concentrations of up to 40 percent in the upper stratosphere are found, and the ozone concentrations of the model agree with measurements, including data from the Upper Atmosphere Research Satellite. However, the increase is about 0.4 percent when the larger energy transfer rate constants suggested by more recent experimental work are applied in the model. This indicates the importance of obtaining detailed information on vibrationally excited oxygen properties to evaluation of this process for stratospheric modelling.

Patten, Kenneth O., Jr.↗
NASA NTRS2004

Light Microscopy Module Imaging Tested and Demonstrated

The Fluids Integrated Rack (FIR), a facility-class payload, and the Light Microscopy Module (LMM), a subrack payload, are integrated research facilities that will fly in the U.S. Laboratory module, Destiny, aboard the International Space Station. Both facilities are being engineered, designed, and developed at the NASA Glenn Research Center by Northrop Grumman Information Technology. The FIR is a modular, multiuser scientific research facility that is one of two racks that make up the Fluids and Combustion Facility (the other being the Combustion Integrated Rack). The FIR has a large volume dedicated for experimental hardware; easily reconfigurable diagnostics, power, and data systems that allow for unique experiment configurations; and customizable software. The FIR will also provide imagers, light sources, power management and control, command and data handling for facility and experiment hardware, and data processing and storage. The first payload in the FIR will be the LMM. The LMM integrated with the FIR is a remotely controllable, automated, on-orbit microscope subrack facility, with key diagnostic capabilities for meeting science requirements--including video microscopy to observe microscopic phenonema and dynamic interactions, interferometry to make thin-film measurements with nanometer resolution, laser tweezers to manipulate micrometer-sized particles, confocal microscopy to provide enhanced three-dimensional visualization of structures, and spectrophotometry to measure the photonic properties of materials. Vibration disturbances were identified early in the LMM development phase as a high risk for contaminating the science microgravity environment. An integrated FIR-LMM test was conducted in Glenn's Acoustics Test Laboratory to assess mechanical sources of vibration and their impact to microscopic imaging. The primary purpose of the test was to characterize the LMM response at the sample location, the x-y stage within the microscope, to vibration emissions from the FIR and LMM support structures.

Gati, Frank↗
NASA NTRS1998

Computational Analysis of Shock Layer Emission Measurements in an Arc-Jet Facility

This paper reports computational analysis of radiation emission experiments in a high enthalpy arc-jet wind tunnel at NASA Ames Research Center. Recently, as part of ongoing arc-jet characterization work, spectroscopic radiation emission experiments have been conducted at the 20 MW NASA Ames arc-jet facility. The emission measurements were obtained from the arc-jet freestream and from a shock layer formed in front of flatfaced models. Analysis of these data is expected to provide valuable information about the thermodynamic state of the gas in the arc-jet freestream and in the shock layer as well as thermochemical equilibration processes behind the shock in arc-jet flows. Knowledge of the thermodynamic state of the gas in arc-jet test flows and especially within the shock layer is essential to interpret the heat transfer measurements such as in surface catalysis experiments. The present work is a continuation of previous work and focuses on analysis of the emission data obtained at relatively low-pressure conditions for which the arc-jet shock layer is expected to be in thermal and chemical nonequilibrium. Building blocks of the present computational analysis are: (1) simulation of nonequilibrium expanding flow in the converging-diverging conical nozzle and supersonic jet; (2) simulation of nonequilibrium shock layer formed in front of the flat-faced cylinder model; and (3) prediction of line-of-sight radiation from the computed flowfield. For computations of the nonequilibrium flow in the conical nozzle and shock layer, multi-temperature nonequilibrium codes with the axisymmetric formulation are used. For computations of line-of-sight radiation. a nonequilibrium radiation code (NEQAIR) is used to predict emission spectra from the computed flowfield. Computed line-of-sight averaged flow properties such as vibrational and rotational temperatures, species number densities within the shock layer will be compared with those deduced from the experimental spectra. Detailed comparisons of computational and experimental spectra will also be presented.

Gokcen, Tahir↗
NASA NTRS1995

Mass properties calibration of the NASA Langley low frequency vibration test apparatus

This report presents a description and calibration results of the modified NASA Langley Low Frequency Vibration Test Apparatus. The description includes both the suspension system and the data acquisition system. The test apparatus consists of a 2 inch thick, 21 inch diameter aluminum plate that is suspended from an advanced suspension system using a 40 foot long cable system. The test apparatus employed three orthogonally aligned pairs of Sundstrand QA-700 servo accelerometers that can measure accelerations as low as 1 micro-g. The calibration involved deriving the mass and moments of inertia of the test platform from measured input forces and measured acceleration responses. The derived mass and moments were compared to test platform mass properties obtained initially from measurements with a special mass properties instrument. Results of the calibration tests showed that using the product of the test apparatus mass and the measured accelerations, the disturbance force at the center of gravity (CG) can be determined within 4 percent on all three axes. Similarly the disturbance moments about the X, Y, and Z axes can be determined within 5 percent by using the product of the measured moments of inertia and the angular accelerations about the X, Y, and Z axes.

Javeed, Mehzad↗
NASA NTRS1991

Characterization of magneto-optical media

Amorphous rare earth-transition metal (RE-TM) alloys and compositionally modulated TM/TM films were characterized in terms of their magnetic, magneto-optic, and galvanomagnetic properties. The loop tracer, vibrating sample magnetometer (VSM), and Rutherford Backscattering (RBS) facility were used to characterize and analyze the various properties of these magneto-optical storage media. Kerr effect, ellipticity, coercivity, and anisotropy at various temperatures, magnetoresistance, and resistivity are among the properties measured in Co/Pt films, Co/Pd films, and TbFeCo films.

Hajjar, Roger A.↗