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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 415 records · Page 23

All sources NASA NTRS DOE OSTI

NASA NTRS1978

Effect of vibration on retention characteristics of screen acquisition systems

The design of surface tension propellant acquisition systems using fine-mesh screen must take into account all factors that influence the liquid pressure differentials within the system. One of those factors is spacecraft vibration. Analytical models to predict the effects of vibration have been developed. A test program to verify the analytical models and to allow a comparative evaluation of the parameters influencing the response to vibration was performed. Screen specimens were tested under conditions simulating the operation of an acquisition system, considering the effects of such parameters as screen orientation and configuration, screen support method, screen mesh, liquid flow and liquid properties. An analytical model, based on empirical coefficients, was most successful in predicting the effects of vibration.

Tegart, J. R.↗

DOE OSTI2023

Quantum Chemical Simulations of CO 2 and N 2 Capture in Reline, a Prototypical Deep Eutectic Solvent

Deep eutectic solvents such as reline are an emerging class of low-cost, environmentally friendly solvents with tunable properties that are potentially applicable for the capture and separation of CO 2 . Experimental measurements showed that a reline-based membrane contactor can capture and separate CO 2 via physisorption through a dissolution process with 96.7% purity from a mixed gas containing CO 2 and N 2 (50:50% molar ratio). Here, we examine the nature of the interaction of CO 2 and N 2 with reline employing quantum chemical methods. We focus on explaining the mechanism by which CO 2 and N 2 bind to reline and the reason for the high selectivity for absorption of CO 2 compared to N 2 . We analyze the dynamics, energetics, and binding motifs for CO 2 and N 2 in reline employing density functional theory, density functional tight binding, and ab initio molecular dynamics. We also investigate the effect of reline on the vibrational spectra of CO 2 and reline. Our simulations indicate that the selective capture of CO 2 from the mixture of CO 2 and N 2 is due to the interplay between attractive electrostatic and charge polarization forces with opposing entropic effects, which shift the energetic balance and make the N 2 absorption unfavorable in reline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition

In simulations of aqueous systems, it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time step δt for integrating the equations of motion. Thus, δt = 2 fs is often used in simulating rigid models of water. We simulate the SPC/E model of water using δt from 0.5 to 3.0 fs and up to 4 fs using hydrogen mass repartitioning. In these simulations, we find that for all but δt = 0.5 fs, equipartition is not obtained between translational and rotational modes, with the rotational modes exhibiting a lower temperature than the translation modes. To probe the reasons for the lack of equipartition, we study the autocorrelation of the translational velocity of the center of mass and the angular velocity of the rigid water molecule, respectively. Here, we find that the rotational relaxation occurs on a timescale comparable to vibrational periods, calling into question the original motivations for freezing the vibrations. Furthermore, a time step with δt ≥ 1 fs is not able to capture accurately the fast rotational relaxation, which reveals its impact as an effective slowing-down of rotational relaxation. The fluctuation–dissipation relation then leads to the conclusion that the rotational temperature should be cooler for δt greater than the reference value of 0.5 fs. Consideration of fluctuation–dissipation in equilibrium molecular dynamics simulations also emphasizes the need to capture the temporal evolution of fluctuations with fidelity and the role of δt in this regard. The time step also influences the solution thermodynamic properties: both the mean system potential energies and the excess entropy of hydration of a soft repulsive cavity are sensitive to δt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Multidisciplinary tailoring of hot composite structures

A computational simulation procedure is described for multidisciplinary analysis and tailoring of multilayered multimaterial hot composite engine structural components subjected to simultaneous multiple discipline-specific thermal, structural, vibration, and acoustic loadings including the effect of aggressive environments. The simulation is based on a 3D finite element analysis technique in conjunction with structural mechanics codes, thermal/acoustic analysis methods, and tailoring procedures. The integrated multidisciplinary simulation procedure is general-purpose including the coupled effects of nonlinearities in structure geometry, material, loading, and environmental complexities. The composite material behavior is assessed at all composite scales, i.e., the laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization hygro-thermomechanical model. Sample tailoring cases exhibiting nonlinear material/loading/environmental behavior of aircraft engine fan blades, are presented. The various multidisciplinary loadings lead to different tailored designs, even those opposite of each other, as in the case of minimum material cost versus minimum structure weight and in the case of minimum vibration frequency versus minimum acoustic noise.

Singhal, Surendra N.↗

NASA NTRS1965

Simulator Investigations of the Problems of Flying a Swept-Wing Transport Aircraft in Heavy Turbulence

An investigation of several factors which may contribute to the problem of piloting jet transport aircraft in heavy turbulence was conducted by using a piloted simulator that included the most significant airplane response and cockpit vibrations induced by rough air. Results indicated that the primary fuselage structural frequency contributed significantly to a distracting cockpit environment, and there was obtained evidence of severely reduced instrument flight proficiency during simulated maneuvering flight in heavy turbulence. It is concluded that the addition of similar rough-air response capabilities to training simulators would be of value in pilot indoctrination in turbulent-flight procedures.

Bray, Richard S.↗

NASA NTRS1992

Multi-axis transient vibration testing of space objects: Test philosophy, test facility, and control strategy

IABG has been using various servohydraulic test facilities for many years for the reproduction of service loads and environmental loads on all kinds of test objects. For more than 15 years, a multi-axis vibration test facility has been under service, originally designed for earthquake simulation but being upgraded to the demands of space testing. First tests with the DFS/STM showed good reproduction accuracy and demonstrated the feasibility of transient vibration testing of space objects on a multi-axis hydraulic shaker. An approach to structural qualification is possible by using this test philosophy. It will be outlined and its obvious advantages over the state-of-the-art single-axis test will be demonstrated by example results. The new test technique has some special requirements to the test facility exceeding those of earthquake testing. Most important is the high reproduction accuracy demanded for a sophisticated control system. The state-of-the-art approach of analog closed-loop control circuits for each actuator combined with a static decoupling network and an off-line iterative waveform control is not able to meet all the demands. Therefore, the future over-all control system is implemented as hierarchical full digital closed-loop system on a highly parallel transputer network. The innermost layer is the digital actuator controller, the second one is the MDOF-control of the table movement. The outermost layer would be the off-line iterative waveform control, which is dedicated only to deal with the interaction of test table and test object or non-linear effects. The outline of the system will be presented.

Lachenmayr, Georg↗

NASA NTRS1984

Investigation of the external flow analysis for density measurements at high altitude

The results of analysis performed on the external flow around the shuttle orbiter nose regions at the Shuttle Upper Atmosphere Mass Spectrometer (SUMS) inlet orifice are presented. The purpose of the analysis is to quantitatively characterize the flow conditions to facilitate SUMS flight data reduction and subsequent determination of orbiter aerodynamic force coefficients in the hypersonic rarefied flow regime. Experimental determination of aerodynamic force coefficients requires accurate simultaneous measurement of forces (or acceleration) and dynamic pressure along with independent knowledge of density and velocity. The SUMS provides independent measurement of dynamic pressure; however, it does so indirectly and requires knowledge of the relationship between measured orifice conditions and the dynamic pressure which can only be determined on the basis of molecule or theory for a winged configuration. Monte Carlo direct simulation computer codes were developed for both the flow field solution at the orifice and for the internal orifice flow. These codes were used to study issues associated with geometric modeling of the orbiter nose geometry and the modeling of intermolecular collisions including rotational energy exchange and a preliminary analysis of vibrational excitation and dissociation effects. Data obtained from preliminary simulation runs are presented.

Bienkowski, G. K.↗

DOE OSTI2023

Chemical Feedback in the Self-Assembly and Function of Air–Liquid Interfaces: Insight into the Bottlenecks of CO 2 Direct Air Capture

As fossil fuels remain a major source of energy throughout the world, developing efficient negative emission technologies, such as direct air capture (DAC), which remove carbon dioxide (CO 2 ) from the air, becomes critical for mitigating climate change. Although all DAC processes involve CO 2 transport from air into a sorbent/solvent, through an air–solid or air–liquid interface, the fundamental roles the interfaces play in DAC remain poorly understood. In this work, we study the interfacial behavior of amino acid (AA) solvents used in DAC through a combination of vibrational sum frequency generation spectroscopy and molecular dynamics simulations. This study revealed that the absorption of atmospheric CO 2 has antagonistic effects on subsequent capture events that are driven by changes in bulk pH and specific ion effects that feedback on surface organization and interactions. Among the three AAs (leucine, valine, and phenylalanine) studied, we identify and separate behaviors from CO 2 loading, chemical changes, variations in pH, and specific ion effects that tune structural and chemical degrees of freedom at the air–aqueous interface. The fundamental mechanistic findings described here are anticipated to enable new approaches to DAC based on exploiting interfaces as a tool to address climate change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Controlling Vibronic Coupling in Chlorophyll Proteins: The Effects of Excitonic Delocalization and Vibrational Localization

Vibrational-electronic (vibronic) coupling plays a critical role in excitation energy transfer in molecular aggregates and pigment-protein complexes (PPCs). But the interplay between excitonic delocalization and vibronic interactions is complex, often leaving even qualitative questions as to what conceptual framework (e.g., Redfield versus Forster theory) should be used to interpret experimental results. To shed light on this issue, we report here on the interplay between excitonic delocalization and vibronic coupling in site-directed mutants of the water soluble chlorophyll protein (WSCP), as reflected in 77 K fluorescence spectra. Experimentally, we find that in PPCs where excitonic delocalization is disrupted (either by mutagenesis or heterodimer formation), the relative intensity of the vibrational sideband (VSB) in fluorescence spectra is suppressed by up to 37% compared to the native protein. Furthermore, numerical simulations reveal that this effect results from the localization of high-frequency vibrations in the coupled system; while excitonic delocalization suppresses the purely electronic transition due to H-aggregate-like dipole-dipole interference, high-frequency vibrations are unaffected, leading to a relative enhancement of the VSB. By comparing VSB intensities of PPCs both in the presence and absence of excitonic delocalization, we extract a set of “local” Huang-Rhys (HR) factors for Chl a in WSCP. More generally, our results suggest a significant role for geometric effects in controlling energy-transfer rates (which depend sensitively on absorption/fluorescence line shapes) in molecular aggregates and PPCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Multidisciplinary tailoring of hot composite structures

A computational simulation procedure is described for multidisciplinary analysis and tailoring of layered multi-material hot composite engine structural components subjected to simultaneous multiple discipline-specific thermal, structural, vibration, and acoustic loads. The effect of aggressive environments is also simulated. The simulation is based on a three-dimensional finite element analysis technique in conjunction with structural mechanics codes, thermal/acoustic analysis methods, and tailoring procedures. The integrated multidisciplinary simulation procedure is general-purpose including the coupled effects of nonlinearities in structure geometry, material, loading, and environmental complexities. The composite material behavior is assessed at all composite scales, i.e., laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization hygro-thermo-mechanical model. Sample tailoring cases exhibiting nonlinear material/loading/environmental behavior of aircraft engine fan blades, are presented. The various multidisciplinary loads lead to different tailored designs, even those competing with each other, as in the case of minimum material cost versus minimum structure weight and in the case of minimum vibration frequency versus minimum acoustic noise.

Singhal, Surendra N.↗

NASA NTRS2016

The Strata-l Experiment on Microgravity Regolith Segregation

The Strata-1 experiment studies the segregation of small-body regolith through long-duration exposure of simulant materials to the microgravity environment on the International Space Station (ISS). Many asteroids feature low bulk densities, which implies high values of porosity and a mechanical structure composed of loosely bound particles, (i.e. the "rubble pile" model), a prime example of a granular medium. Even the higher-density, mechanically coherent asteroids feature a significant surface layer of loose regolith. These bodies will evolve in response to very small perturbations such as micrometeoroid impacts, planetary flybys, and the YORP effect. A detailed understanding of asteroid mechanical evolution is needed in order to predict the surface characteristics of as-of-yet unvisited bodies, to understand the larger context of samples from sample return missions, and to mitigate risks for both manned and unmanned missions to asteroidal bodies. Due to observation of rocky regions on asteorids such as Eros and Itokawa, it has been hypothesized that grain size distribution with depth on an asteroid may be inhomogeneous: specifically, that large boulders have been mobilized to the surface. In terrestrial environments, this size-dependent sorting to the surface of the sample is called the Brazil Nut Effect. The microgravity and acceleration environment on the ISS is similar that of a small asteroid. Thus, Strata-1 investigates size segregation of regolith in an environment analogous to that of small bodies. Strata-1 consists of four regolith simulants in evacuated tubes, as shown in Figure 1 (Top and Middle). The simulants are (1) a crushed and sieved ordinary chondrite meteorite to simulate an asteroidal surface, (2) a carbonaceous chondrite simulant with a mixture of fine and course particles, and two simplified silicate glass simulants; (3) one with angular and (4) another with spherical particles. These materials were chosen to span a range of granular complexity. The materials were sorted into three size species pre-launch, and maintained during launch and return by a device called the Entrapulator. The hypothesis under test is that the particles that constitute a granular medium in a micro-gravity environment, subjected to a known vibration environemnt, will segregate in accordance to modeled predictions. Strata-1 is currently operating on ISS, with cameras capturing images of simulant motion throughout the one year mission. Vibration data is recorded and downlinked, and the simulants will be analyzed after return to Earth.

Fries, M.↗

NASA NTRS2006

Simulations of Transient Phenomena in Liquid Rocket Feed Systems

Valve systems in rocket propulsion systems and testing facilities are constantly subject to dynamic events resulting from the timing of valve motion leading to unsteady fluctuations in pressure and mass flow. Such events can also be accompanied by cavitation, resonance, system vibration leading to catastrophic failure. High-fidelity dynamic computational simulations of valve operation can yield important information of valve response to varying flow conditions. Prediction of transient behavior related to valve motion can serve as guidelines for valve scheduling, which is of crucial importance in engine operation and testing. Feed components operating in cryogenic regimes can also experience cavitation based instabilities leading to large scale shedding of vapor clouds and pressure oscillations. In this paper, we present simulations of the diverse unsteady phenomena related to valve and feed systems that include valve stall, valve timing studies as well as two different forms of cavitation instabilities in components utilized in the test loop.

Ahuja, V.↗

DOE OSTI2022

Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations

The recently introduced multisite tensor network path integral (MS-TNPI) allows simulation of extended quantum systems coupled to dissipative media. We use MS-TNPI to simulate the exciton transport and the absorption spectrum of a B850 bacteriochlorophyll (BChl) ring. The MS-TNPI network is extended to account for the ring topology of the B850 system. Accurate molecular-dynamics-based description of the molecular vibrations and the protein scaffold is incorporated through the framework of Feynman–Vernon influence functional. To relate the present work with the excitonic picture, an exploration of the absorption spectrum is done by simulating it using approximate and topologically consistent transition dipole moment vectors. Comparison of these numerically exact MS-TNPI absorption spectra are shown with second-order cumulant approximations. Finally, the effect of temperature on both the exact and the approximate spectra is also explored.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2012

Farfield Ion Current Density Measurements before and after the NASA HiVHAc EDU2 Vibration Test

There is an increasing need to characterize the plasma plume of the NASA HiVHAc thruster in order to better understand the plasma physics and to obtain data for spacecraft interaction studies. To address this need, the HiVHAc research team is in the process of developing a number of plume diagnostic systems. This paper presents the initial results of the farfield current density probe diagnostic system. Farfield current density measurements were carried out before and after a vibration test of the HiVHAc engineering development unit 2 that simulate typical launch conditions. The main purposes of the current density measurements were to evaluate the thruster plume divergence and to investigate any changes in the plasma plume that may occur as a result of the vibration test. Radial sweeps, as opposed to the traditional polar sweeps, were performed during these tests. The charged-weighted divergence angles were found to vary from 16 to 28 degrees. Charge density profiles measured pre- and post-vibration-test were found to be in excellent agreement. This result, alongside thrust measurements reported in a companion paper, confirm that the operation of the HiVHAc engineering development unit 2 were not altered by full-level/random vibration testing.

Huang, Wensheng↗

NASA NTRS2000

Comparison of Nonlinear Random Response Using Equivalent Linearization and Numerical Simulation

A recently developed finite-element-based equivalent linearization approach for the analysis of random vibrations of geometrically nonlinear multiple degree-of-freedom structures is validated. The validation is based on comparisons with results from a finite element based numerical simulation analysis using a numerical integration technique in physical coordinates. In particular, results for the case of a clamped-clamped beam are considered for an extensive load range to establish the limits of validity of the equivalent linearization approach.

Rizzi, Stephen A.↗

DOE OSTI2021

Multimode two-dimensional vibronic spectroscopy. II. Simulating and extracting vibronic coupling parameters from polarization-selective spectra

We report experimental demonstrations of polarization-selection two-dimensional Vibrational-Electronic (2D VE) and 2D Electronic-Vibrational (2D EV) spectroscopies aim to map the magnitudes and spatial orientations of coupled electronic and vibrational coordinates in complex systems. The realization of that goal depends on our ability to connect spectroscopic observables with molecular structural parameters. In this paper, we use a model Hamiltonian consisting of two anharmonically coupled vibrational modes in electronic ground and excited states with linear and bilinear vibronic coupling terms to simulate polarization-selective 2D EV and 2D VE spectra. We discuss the relationships between the linear vibronic coupling and two-dimensional Huang–Rhys parameters and between the bilinear vibronic coupling term and Duschinsky mixing. We develop a description of the vibronic transition dipoles and explore how the Hamiltonian parameters and non-Condon effects impact their amplitudes and orientations. Using simulated polarization-selective 2D EV and 2D VE spectra, we show how 2D peak positions, amplitudes, and anisotropy can be used to measure parameters of the vibronic Hamiltonian and non-Condon effects. This paper, along with the first in the series, provides the reader with a detailed description of reading, simulating, and analyzing multimode, polarization-selective 2D EV and 2D VE spectra with an emphasis on extracting vibronic coupling parameters from complex spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Hidden features in the OH-stretching spectra of amino acid decorated air–water interfaces

Chemical reactivity at the air–water interface is governed by the interfacial solvation of reactive species. For instance, during aqueous amino acid-based CO 2 absorption, water reorganizes around the reactive sites and couples dynamically with reaction pathways, facilitating the reaction. In this context, surface-sensitive vibrational sum-frequency generation (vSFG) spectroscopy can probe the OH stretch vibrations of interfacial water and determine the solvation structures around reactants and products, thereby furthering our understanding of the role of interfacial solvation. However, vSFG spectra of the air–water interface in the presence of charged species can be remarkably complex; key species-bound local water structures with distinct orientations may be hidden beneath prominent vSFG peaks arising from water–water hydrogen bonds and remain difficult to resolve. Here, we measure and compute vSFG spectra of the water OH stretch at air–water interfaces decorated with amino acids in their zwitterionic and anionic forms, as well as equimolar mixtures of these forms with bicarbonate. The latter represents post-CO 2 -absorption conditions. We find that computing depth- and frequency-dependent spectral densities—decomposed into contributions from water molecules hydrogen-bonded exclusively to other water molecules, exclusively to amines, exclusively to carboxylates, or shared between these polar/charged groups—is indispensable for accurate interpretation of the vSFG spectra. Key findings include orientational flip-flop in water sub-layers, strong carboxylate-water H-bonding, and water orientational ordering extending into the bulk aqueous phase induced by anionic amino acids. Here, this study provides a computational spectroscopic platform for improved understanding of interfacial solvation relevant to interfacial reactivity.

Air-water interface↗

NASA NTRS1994

Control of flexible structures with distributed sensing and processing

Technology is being developed to process signals from distributed sensors using distributed computations. These distributed sensors provide a new feedback capability for vibration control that has not been exploited. Additionally, the sensors proposed are of an optical and distributed nature and could be employed with known techniques of distributed optical computation (Fourier optics, etc.) to accomplish the control system functions of filtering and regulation in a distributed computer. This paper extends the traditional digital, optimal estimation and control theory to include distributed sensing and processing for this application. The design model assumes a finite number of modes which make it amenable to empirical determination of the design model via familiar modal-test techniques. The sensors are assumed to be distributed, but a finite number of point actuators are used. The design process is illustrated by application to a Euler beam. A simulation of the beam is used to design an optimal vibration control system that uses a distributed deflection sensor and nine linear force actuators. Simulations are also used to study the influence of design and processing errors on the performance.

Ghosh, Dave↗