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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis

We employ the fundamental chemical concepts of hard− soft acid−base to formulate general principles governing excited-state dynamics in zinc porphyrin (ZnP)/carbon nanotube (CNT) hybrids for energy photoconversion. Atomistic quantum dynamics simulations demonstrate that electron-withdrawing and donating substituents at the ZnP β-pyrrolic position strongly influence the dynamics. ZnP photoexcitation produces subpicosecond electron transfer (ET) from ZnP to CNT, in agreement with the experiment. Substitutions of CN by H and tBu accelerate the ET. The trend is directly related to the hard−soft acid−base concept because the soft−soft interaction between the t Bu- ZnP acid and the mild CNT base enhances the donor−acceptor coupling. Longer coherence and more active vibrational modes facilitate the ET in t Bu-ZnP/CNT. Electron−hole recombination in CN-ZnP/CNT occurs on a hundred picosecond time scale, nicely corroborated by the experiment. The exciton lifetime is extended beyond a nanosecond by the substitutions. The soft−soft interaction in t Bu-ZnP/ CNT increases the splitting between the highest occupied orbitals of the two subsystems, reduces their mixing, and decreases nonadiabatic coupling between the ground and excited states. Rapid decoherence and involvement of low-frequency vibrations favor longer lifetimes. Our investigation reveals that larger p K a of the β-pyrrolic acid gives rapid ET and slow recombination and provides detailed mechanistic information, essential for future optoelectronic applications.

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

Rigid-flexible coupling multi-body dynamics modeling of a semi-submersible floating offshore wind turbine

A 14-degree-of-freedom (14-DOF) flexible multibody dynamics model is developed and verified for a semi-submersible floating offshore wind turbine (FOWT). The model considers the coupled dynamics of the platform, tower, nacelle, blades, and mooring subjected to external wind and wave loads. The platform is simplified as a rigid body connected to the seabed by the mooring system. The tower and blade are modeled as flexible cantilever beams. The energy method is used to derive the governing equations of motion, where the kinetic energy, potential energy, and work done by external wind-wave forces are all deduced in a global coordinate system. The 5-MW baseline semi-submersible FOWT is used to verify the derived model against the results simulated from FAST developed by the US National Renewable Energy Laboratory (NREL) at two scenarios: free decay state and different wind-wave load cases. Results show that the established FOWT model can well reflect the vibration characteristics of FAST model. The application of the model to the control of platform pitch with a tuned mass damper is studied. Furthermore, the simplified model could provide a low-order method for the structural dynamics analysis and advanced vibration control design for the multi-body components of the semi-submersible FOWT in the future.

17 WIND ENERGY↗
DOE OSTI2022

High-Field Magnetoelectric and Spin-Phonon Coupling in Multiferroic (NH 4 ) 2 [FeCl 5 ·(H 2 O)]

We combine high field polarization, magneto-infrared spectroscopy, and lattice dynamics calculations with prior magnetization to explore the properties of (NH 4 ) 2 [FeCl 5 ·(H 2 O)]-a type II molecular multiferroic in which the mixing between charge, structure, and magnetism is controlled by intermolecular hydrogen and halogen bonds. Electric polarization is sensitive to the series of field-induced spin reorientations, increasing linearly with the field and reaching a maximum before collapsing to zero across the quasi-collinear to collinear-sinusoidal reorientation due to the restoration of inversion symmetry. Magnetoelectric coupling is on the order of 1.2 ps/m for the P∥c, H∥c configuration between 5 and 25 T at 1.5 K. In this range, the coupling takes place via an orbital hybridization mechanism. Other forms of mixing are active in (NH 4 ) 2 [FeCl 5 ·(H 2 O)] as well. Magneto-infrared spectroscopy reveals that all of the vibrational modes below 600 cm –1 are sensitive to the field-induced transition to the fully saturated magnetic state at 30 T. We analyze these local lattice distortions and use frequency shifts to extract spin-phonon coupling constants for the Fe–O stretch, Fe–OH 2 rock, and NH 4 + libration. Inspection also reveals subtle symmetry breaking of the ammonium counterions across the ferroelectric transition. Here, the coexistence of such varied mixing processes in a platform with intermolecular hydrogen- and halogen-bonding opens the door to greater understanding of multiferroics and magnetoelectrics governed by through-space interactions.

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

Ab initio methods for polariton chemistry

Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred a tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on computational approaches for the electronic strong coupling problem through the combination of familiar techniques from ab initio electronic structure theory and cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work.

Chemistry↗
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗
NASA NTRS1974

Optimization of mechanical vibration isolation systems with multi-degrees of freedom

The main objective was to optimize the steady response of lumped parameter vibration systems with multi-degrees of freedom subject to one or several harmonic excitations. Since the steady-state response varies with the resonant frequencies of the systems, the dampers introduced in the system are optimized in such a way that the most critical response is reduced to a minimum. A discussion is included of the techniques of optimization, and a report is given of the results of tests performed for supporting the technique adopted.

Ng, C.↗
NASA NTRS1973

Turbine gas temperature measurement and control system

A fluidic Turbine Inlet Gas Temperature (TIGIT) Measurement and Control System was developed for use on a Pratt and Whitney Aircraft J58 engine. Based on engine operating requirements, criteria for high temperature materials selection, system design, and system performance were established. To minimize development and operational risk, the TIGT control system was designed to interface with an existing Exhaust Gas Temperature (EGT) Trim System and thereby modulate steady-state fuel flow to maintain a desired TIGT level. Extensive component and system testing was conducted including heated (2300F) vibration tests for the fluidic sensor and gas sampling probe, temperature and vibration tests on the system electronics, burner rig testing of the TIGT measurement system, and in excess of 100 hours of system testing on a J58 engine. (Modified author abstract)

Webb, W. L.↗
NASA NTRS1979

Environmental performance evaluation of an advanced-design solid-state television camera

The development of an advanced-design black-and-white solid-state television camera which can survive exposure to space environmental conditions was undertaken. A 380 x 488 element buried-channel CCD is utilized as the image sensor to ensure compatibility with 525-line transmission and display equipment. Specific camera design approaches selected for study and analysis included: (1) component and circuit sensitivity to temperature; (2) circuit board thermal and mechanical design; and (3) CCD temperature control. Preferred approaches were determined and integrated into the final design for two deliverable solid-state TV cameras. One of these cameras was subjected to environmental tests to determine stress limits for exposure to vibration, shock, acceleration, and temperature-vacuum conditions. These tests indicate performance at the design goal limits can be achieved for most of the specified conditions.

Source record↗
NASA NTRS1985

Emission by OD in comets

A calculation has been made of the complete fluorescent equilibrium of OD in sunlight including ultraviolet (A-X) transitions, vibrational and rotational transitions (A-A and X-X), and Lambda-doubling transitions in the X state. The dependence on heliocentric radial velocity is strong. No lines of OD are visible in any cometary spectra taken with IUE, but the limits vary, considerably from one comet to another. In the most favorable case, comet Austin 1982 VI, the limit is OD/OH less than 0.004. Optimum conditions for detecting OD in comet Halley are also discussed.

Ahearn, M. F.↗
NASA NTRS1986

Theoretical study of the X1Sigma(+) states of the alkali hydrides NaH-CsH

By means of near Hartree-Fock quality Slater basis sets, and the incorporation of electron correlation through the coupled-pair formalism, theoretical potentials are obtained for the X1Sigma(+) states of NaH, KH, and RbH. Electric dipole moment functions are given for NaH-RbH, as well as vibrationally averaged dipole moments, Einstein coefficients, and radiative lifetimes for the first 10 vibrational levels; an extensive study is made of the computational requirements for an accurate permanent dipole moment of KH.

Langhoff, Stephen R.↗
NASA NTRS1991

Airfoil Vibration Dampers program

The Airfoil Vibration Damper program has consisted of an analysis phase and a testing phase. During the analysis phase, a state-of-the-art computer code was developed, which can be used to guide designers in the placement and sizing of friction dampers. The use of this computer code was demonstrated by performing representative analyses on turbine blades from the High Pressure Oxidizer Turbopump (HPOTP) and High Pressure Fuel Turbopump (HPFTP) of the Space Shuttle Main Engine (SSME). The testing phase of the program consisted of performing friction damping tests on two different cantilever beams. Data from these tests provided an empirical check on the accuracy of the computer code developed in the analysis phase. Results of the analysis and testing showed that the computer code can accurately predict the performance of friction dampers. In addition, a valuable set of friction damping data was generated, which can be used to aid in the design of friction dampers, as well as provide benchmark test cases for future code developers.

Cook, Robert M.↗
NASA NTRS1992

Proton affinity of methyl nitrate - Less than proton affinity of nitric acid

Several state-of-the-art ab initio quantum mechanical methods were used to investigate the equilibrium structure, dipole moments, harmonic vibrational frequencies, and IR intensities of methyl nitrate, methanol, and several structures of protonated methyl nitrate, using the same theoretical methods as in an earlier study (Lee and Rice, 1992) of nitric acid. The ab initio results for methyl nitrate and methanol were found to be in good agreement with available experimental data. The proton affinity (PA) of methyl nitrate was calculated to be 176.9 +/-5 kcal/mol, in excellent agreement with the experimental value 176 kcal/mol obtained by Attina et al. (1987) and less than the PA value of nitric acid. An explanation of the discrepancy of the present results with those of an earlier study on protonated nitric acid is proposed.

Lee, Timothy J.↗
NASA NTRS1993

Flight testing and frequency domain analysis for rotorcraft handling qualities characteristics

A demonstration of frequency domain flight testing techniques and analyses was performed on a U.S. Army OH-58D helicopter in support of the OH-58D Airworthiness and Flight Characteristics Evaluation and the Army's development and ongoing review of Aeronautical Design Standard 33C, Handling Qualities Requirements for Military Rotorcraft. Hover and forward flight (60 knots) tests were conducted in 1 flight hour by Army experimental test pilots. Further processing of the hover data generated a complete database of velocity, angular rate, and acceleration frequency responses to control inputs. A joint effort was then undertaken by the Airworthiness Qualification Test Directorate (AQTD) and the U.S. Army Aeroflightdynamics Directorate (AFDD) to derive handling qualities information from the frequency response database. A significant amount of information could be extracted from the frequency domain database using a variety of approaches. This report documents numerous results that have been obtained from the simple frequency domain tests; in many areas, these results provide more insight into the aircraft dynamics that affect handling qualities than to traditional flight tests. The handling qualities results include ADS-33C bandwidth and phase delay calculations, vibration spectral determinations, transfer function models to examine single axis results, and a six degree of freedom fully coupled state space model. The ability of this model to accurately predict aircraft responses was verified using data from pulse inputs. This report also documents the frequency-sweep flight test technique and data analysis used to support the tests.

Ham, Johnnie A.↗
NASA NTRS1994

Coupled electromechanical response of composite beams with embedded piezoelectric sensors and actuators

Unified mechanics are developed with the capability to model both sensory and active composite laminates with embedded piezoelectric layers. A discrete-layer formulation enables analysis of both global and local electromechanical response. The mechanics include the contributions from elastic, piezoelectric, and dielectric components. The incorporation of electric potential into the state variables permits representation of general electromechanical boundary conditions. Approximate finite element solutions for the static and free-vibration analysis of beams are presented. Applications on composite beams demonstrate the capability to represent either sensory or active structures and to model the complicated stress-strain fields, the interactions between passive/active layers, interfacial phenomena between sensors and composite plies, and critical damage modes in the material. The capability to predict the dynamic characteristics under various electrical boundary conditions is also demonstrated.

Saravanos, D. A.↗
NASA NTRS1994

Eigensystem realization algorithm user's guide forVAX/VMS computers: Version 931216

The eigensystem realization algorithm (ERA) is a multiple-input, multiple-output, time domain technique for structural modal identification and minimum-order system realization. Modal identification is the process of calculating structural eigenvalues and eigenvectors (natural vibration frequencies, damping, mode shapes, and modal masses) from experimental data. System realization is the process of constructing state-space dynamic models for modern control design. This user's guide documents VAX/VMS-based FORTRAN software developed by the author since 1984 in conjunction with many applications. It consists of a main ERA program and 66 pre- and post-processors. The software provides complete modal identification capabilities and most system realization capabilities.

Pappa, Richard S.↗
NASA NTRS1992

Structures of aspartic acid-96 in the L and N intermediates of bacteriorhodopsin: analysis by Fourier transform infrared spectroscopy

The light-induced difference Fourier transform infrared spectrum between the L or N intermediate minus light-adapted bacteriorhodopsin (BR) was measured in order to examine the protonated states and the changes in the interactions of carboxylic acids of Asp-96 and Asp-115 in these intermediates. Vibrational bands due to the protonated and unprotonated carboxylic acid were identified by isotope shift and band depletion upon substitution of Asp-96 or -115 by asparagine. While the signal due to the deprotonation of Asp-96 was clearly observed in the N intermediate, this residue remained protonated in L. Asp-115 was partially deprotonated in L. The C = O stretching vibration of protonated Asp-96 of L showed almost no shift upon 2H2O substitution, in contrast to the corresponding band of Asp-96 or Asp-115 of BR, which shifted by 9-12 cm-1 under the same conditions. In the model system of acetic acid in organic solvents, such an absence of the shift of the C = O stretching vibration of the protonated carboxylic acid upon 2H2O substitution was seen only when the O-H of acetic acid is hydrogen-bonded. The non-hydrogen-bonded monomer showed the 2H2O-dependent shift. Thus, the O-H bond of Asp-96 enters into hydrogen bonding upon conversion of BR to L. Its increased hydrogen bonding in L is consistent with the observed downshift of the O-H stretching vibration of the carboxylic acid of Asp-96.

NASA Discipline Exobiology↗
NASA NTRS2008

Seal Technology for Hypersonic Vehicle and Propulsion: An Overview

Hypersonic vehicles and propulsion systems pose an extraordinary challenge for structures and materials. Airframes and engines require lightweight, high-temperature materials and structural configurations that can withstand the extreme environment of hypersonic flight. Some of the challenges posed include very high temperatures, heating of the whole vehicle, steady-state and transient localized heating from shock waves, high aerodynamic loads, high fluctuating pressure loads, potential for severe flutter, vibration, and acoustic loads and erosion. Correspondingly high temperature seals are required to meet these aggressive requirements. This presentation reviews relevant seal technology for both heritage (e.g. Space Shuttle, X-15, and X-38) vehicles and presents several seal case studies aimed at providing lessons learned for future hypersonic vehicle seal development. This presentation also reviews seal technology developed for the National Aerospace Plane propulsion systems and presents several seal case studies aimed at providing lessons learned for future hypersonic propulsion seal development.

Steinetz, Bruce M.↗
NASA NTRS2021

CubeSat Active Thermal Control in Support of Advanced Payloads: The Active Thermal Architecture Project

The Active Thermal Architecture (ATA) is an advanced sub-1U Active Thermal Control technology (ATC) for high power payload support in 6U CubeSat form factors and above. The design utilizes a two-stage, single-phase mechanically pumped fluid loop coupled through a two-axis flexible rotary fluid hinge, to reject thermal power to a deployable tracking radiator. A COTS Ricor K508N cryocooler forms the second stage and provides cryogenic cooling to a custom Kevlar detector mount through a TMT pyrolytic graphene thermal strap. Passive vibration isolation and damping technologies prevent the transfer of jitter to the satellite systems. The ATA design utilizes state-of-the-art 3D fabrication techniques such as Ultrasonic Additive Manufacturing (UAM) to directly embed the working fluid channels into the HX, radiator, and CubeSat chassis allowing for the miniaturization and simplification of the ATA system into an integrated thermal control solution. This paper will focus on the design and ground-based characterization and qualification of the ATA system and provide performance metrics for its use as a thermal support subsystem for advanced infrared electro-optical CubeSat payloads. The ATA project is funded through a NASA Small Satellite Technology Program (SSTP) and is a partnership between the Center for Space Engineering at Utah State University and the Jet Propulsions Laboratory. The ATA active thermal control system has been raised to a TRL of 6 and hopes to provide payload support to advanced missions such as the SABER-Lite and JPL CIRAS projects.

Mok, Mason↗