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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Numerical Simulation Studies of Ultrasonic De-Icing for Heating, Ventilation, Air Conditioning, and Refrigeration Structures

Ice accumulation on heating, ventilation, air conditioning, and refrigeration (HVACR) structures presents significant operational challenges. These challenges include reduced efficiency, increased energy consumption, and potential damage to equipment. Traditional de-icing methods, such as chemical treatments, mechanical scraping, or heating-based techniques, are often labor-intensive, costly, and environmentally harmful. Here, this study uniquely investigates ultrasonic de-icing as an energy-efficient alternative for HVACR applications, focusing on the specific structural geometries found in these systems. A comprehensive numerical simulation framework was developed using finite element analysis to explore ultrasonic wave propagation across four distinct HVACR structures. Key parameters such as ultrasonic frequency, power levels, and the number and placement of actuators were examined for their impact on ice detachment efficiency. Results from simulations on a plate structure reveal that ultrasonic excitation can propagate effectively across large areas (at least 150 × 150 mm), enhancing the de-icing coverage. Lower frequency (e.g., 30 to 45 kHz) excitation results in greater displacement, improving de-icing performance, while increased actuator numbers with the same total power input also enhance effectiveness. Two actuators seem sufficient for the de-icing of a 300 × 300 mm plate. For tube-and-fin structures, specific high-power ultrasonic frequencies selectively excite the fin plates, demonstrating efficient ice removal when actuated on the tube. However, optimal performance requires careful design of actuator placement and vibration modes to accommodate the irregular shapes of these structures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1995

Silicon Micromachined Sensor for Broadband Vibration Analysis

The development of a family of silicon based integrated vibration sensors capable of sensing mechanical resonances over a broad range of frequencies with minimal signal processing requirements is presented. Two basic general embodiments of the concept were designed and fabricated. The first design was structured around an array of cantilever beams and fabricated using the ARPA sponsored multi-user MEMS processing system (MUMPS) process at the Microelectronics Center of North Carolina (MCNC). As part of the design process for this first sensor, a comprehensive finite elements analysis of the resonant modes and stress distribution was performed using PATRAN. The dependence of strain distribution and resonant frequency response as a function of Young's modulus in the Poly-Si structural material was studied. Analytical models were also studied. In-house experimental characterization using optical interferometry techniques were performed under controlled low pressure conditions. A second design, intended to operate in a non-resonant mode and capable of broadband frequency response, was proposed and developed around the concept of a cantilever beam integrated with a feedback control loop to produce a null mode vibration sensor. A proprietary process was used to integrat a metal-oxide semiconductor (MOS) sensing device, with actuators and a cantilever beam, as part of a compatible process. Both devices, once incorporated as part of multifunction data acquisition and telemetry systems will constitute a useful system for NASA launch vibration monitoring operations. Satellite and other space structures can benefit from the sensor for mechanical condition monitoring functions.

Gutierrez, Adolfo↗
NASA NTRS2006

Analyzing Aeroelastic Stability of a Tilt-Rotor Aircraft

Proprotor Aeroelastic Stability Analysis, now at version 4.5 (PASTA 4.5), is a FORTRAN computer program for analyzing the aeroelastic stability of a tiltrotor aircraft in the airplane mode of flight. The program employs a 10-degree- of-freedom (DOF), discrete-coordinate, linear mathematical model of a rotor with three or more blades and its drive system coupled to a 10-DOF modal model of an airframe. The user can select which DOFs are included in the analysis. Quasi-steady strip-theory aerodynamics is employed for the aerodynamic loads on the blades, a quasi-steady representation is employed for the aerodynamic loads acting on the vibrational modes of the airframe, and a stability-derivative approach is used for the aerodynamics associated with the rigid-body DOFs of the airframe. Blade parameters that vary with the blade collective pitch can be obtained by interpolation from a user-defined table. Stability is determined by examining the eigenvalues that are obtained by solving the coupled equations of motions as a matrix eigenvalue problem. Notwithstanding the relative simplicity of its mathematical foundation, PASTA 4.5 and its predecessors have played key roles in a number of engineering investigations over the years.

Kvaternil, Raymond G.↗
DOE OSTI2025

Reliable p K a Prediction through Efficient Incorporation of Anharmonicity within the Nuclear–Electronic Orbital Framework

Accurate pK a prediction is critical for understanding chemical reactivity and molecular properties across a wide range of applications. Computational approaches usually invoke a harmonic treatment of the vibrational modes for zero-point energies, as well as thermal and entropic contributions. Herein, we present a general protocol for relative pK a prediction that incorporates the significant anharmonic effects using nuclear–electronic orbital (NEO) theory. This protocol is validated against experimental data for a range of molecules in acetonitrile, including protonated nitrogen bases, nitrophenols, anilines, and diamines, as well as cobalt electrocatalysts. For simple acids, the NEO approach offers only a slight improvement over conventional density functional theory with the standard harmonic vibrational treatment, whereas for hydrogen-bonded acids, the NEO approach offers more significantly improved performance at a comparable computational cost. This accessible methodology provides a practical route for accurate pKa prediction in challenging systems and is extendable to related thermodynamic properties such as hydricities and proton-coupled redox potentials.

Density functional theory↗
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 OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

UNLOQ: UNderstanding coherence in Light-matter interfaces for Quantum Science (Final Technical Report)

The general goal of this project is to prepare next-generation quantum systems for novel quantum information science applications. Decades of research on quantum optics have provided revolutionary systems for manipulating atomic and photonic quantum coherence in transformative ways. Our hypothesis is that the next-generation quantum systems will come from nano-molecular quantum optics. Specifically, we are interested in coupling the electronic states of molecules or nanoparticles to the quantized radiation field inside an optical cavity to create a set of new photon-matter hybrid excitations, called polaritons. As opposed to atoms, the vibrational modes of molecules and nanoparticles provide new degrees of freedom to mediate the quantum transduction between electronic and photonic states, offering new ways to tune and ultimately control the quantum coherence of the integrated system. In this project we are interested in designing, fabricating, and characterizing the polaritons that arise from coupling CdSe nanoplatelets (NPLs) to a Fabry-Pérot optical cavity. Specific attention was paid to parameters of the system (cavity mode volume, quality factor, etc.) that would maximize the collective coupling strength. Through a combined theoretical and experimental approach, we were able to make important contributions to understanding NPL exciton-polariton photophysics including how to use cavity loss as a tunable parameter in order to manipulate the populations of the upper and lower polariton states. Finally, using state-of-the-art theoretical methods, we were able to show how the collective coupling of many molecular excitons in a cavity can protect polariton coherence from vibrationally-induced decoherence. In particular, for NPL-cavity polaritonic systems, the quantum coherence can be extended by over an order of magnitude at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Fast modal extraction in NASTRAN via the FEER computer program

A new eigensolution routine, FEER (Fast Eigensolution Extraction Routine), used in conjunction with NASTRAN at Israel Aircraft Industries is described. The FEER program is based on an automatic matrix reduction scheme whereby the lower modes of structures with many degrees of freedom can be accurately extracted from a tridiagonal eigenvalue problem whose size is of the same order of magnitude as the number of required modes. The process is effected without arbitrary lumping of masses at selected node points or selection of nodes to be retained in the analysis set. The results of computational efficiency studies are presented, showing major arithmetic operation counts and actual computer run times of FEER as compared to other methods of eigenvalue extraction, including those available in the NASTRAN READ module. It is concluded that the tridiagonal reduction method used in FEER would serve as a valuable addition to NASTRAN for highly increased efficiency in obtaining structural vibration modes.

Newman, M. B.↗
NASA NTRS1973

A general conclusion regarding the large amplitude flexural vibration of beams and plates.

Use is made of the two coupled partial differential equations that govern the large amplitude flexural vibration of flat plates. On the basis of an assumed vibration mode taken to be separable in the space coordinates and time, the modal equation is obtained. In the case of a one-term solution, it is shown that the modal equation is the same as the dynamic equation of a mass-spring combination where the restoring force of the nonlinear spring is a cubic and an odd function of the displacement. Since the modal equation is a nonlinear, ordinary differential equation with positive coefficients, it is shown that the nonlinearity associated with the large amplitude flexural vibration of beams and plates is of the hardening type, that is, the frequency increases with amplitude.

Pandalai, K. A. V.↗
NASA NTRS2011

Ethane in Planetary and Cometary Atmospheres: Transmittance and Fluorescence Models of the nu7 Band at 3.3 Micrometers

Ethane and other hydrocarbon gases have strong rovibrational transitions in the 3.3 micron spectral region owing to C-H, CH2, and CH3 vibrational modes, making this spectral region prime for searching possible biomarker gases in extraterrestrial atmospheres (e.g., Mars, exoplanets) and organic molecules in comets. However, removing ethane spectral signatures from high-resolution terrestrial transmittance spectra has been imperfect because existing quantum mechanical models have been unable to reproduce the observed spectra with sufficient accuracy. To redress this problem, we constructed a line-by-line model for the n7 band of ethane (C2H6) and applied it to compute telluric transmittances and cometary fluorescence efficiencies. Our model considers accurate spectral parameters, vibration-rotation interactions, and a functional characterization of the torsional hot band. We integrated the new band model into an advanced radiative transfer code for synthesizing the terrestrial atmosphere (LBLRTM), achieving excellent agreement with transmittance data recorded against Mars using three different instruments located in the Northern and Southern hemispheres. The retrieved ethane abundances demonstrate the strong hemispheric asymmetry noted in prior surveys of volatile hydrocarbons. We also retrieved sensitive limits for the abundance of ethane on Mars. The most critical validation of the model was obtained by comparing simulations of C2H6 fluorescent emission with spectra of three hydrocarbon-rich comets: C/2004 Q2 (Machholz), 8P/Tuttle, and C/2007 W1 (Boattini). The new model accurately describes the complex emission morphology of the nu7 band at low rotational temperatures and greatly increases the confidence of the retrieved production rates (and rotational temperatures) with respect to previously available fluorescence models.

Villanueva, G. L.↗
DOE OSTI2024

Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions

We present infrared spectra and density functional theory calculations of hydrated pyrene anion clusters with up to four water molecules. The experimental spectra were acquired using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the pi-system. The structures of the water clusters and their interaction with the π-system are encoded in the OH stretching vibrational modes. Here, we find that the interactions between water molecules are stronger than they are between water molecules and the π-system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1948

Vibration Survey of Blades in 19XB Axial-Flow Compressor: Preliminary Engine Investigation - 3

Strain gages were used to measure blade vibrations possibly causing failure in the 10-stage compressor of the 19XB jet-propulsion engine. The seventh and tenth stages were of great concern as a result of failures experienced by the manufacturer. Strain-gage records were obtained from all stages during acceleration, deceleration, and constant speed runs. Curves are presented herein showing the maximum allowable vibratory stress for a given speed, the change of the damping coefficient with the mounting of a strain gage at the base of the blade, the effect of rotor speed, on blade natural frequency, and the effect of the order of first bending-mode vibration on stress. It was found that for all stages the lower the order of vibration the higher the stress but no destructive vibrations were detected.

Meyer, Andre J., Jr.↗
NASA NTRS1985

Numerical and experimental evaluation for single-axis control of an LSS laboratory model

One of the major problems of LSS attitude control design stems from the modeling uncertainties due to modal truncation errors and modal parameter estimation errors. This modeling problem is investigated by evaluating poles and zeros of the frequency response functions, described in terms of constrained or unconstrained modes. The frequency domain approach is utilized to evaluated the results of modal analyses and direct output feedback controller experiments using a simple flexible spacecraft model consisting of a rigid primary body and flexible aluminum beam(s) with a control moment gyro as an actuator. The modal data are compared under the conditions that the model is constrained as the canti-lever and it is rotationally free on a single-axis air bearing table. In addition, the open-loop responses are experimentally examined under the impulsive disturbance to the appendage. The results of the control experiments show that the first vibration mode of the appendage and the interacted rotational motion of the primary body are damped in a short time as predicted by the numerical analysis, to produce damping ratio of 10-20%.

Ohkami, Y.↗
NASA NTRS1990

Aeroelastic stability analysis of a high-energy turbine blade

The dynamic analysis for the SSME HPOTP first stage turbine blade is presented wherein the rotor aeroelastic stability is assessed. The method employs normal modes analysis to simulate the coupled blade/fluid system. A three-dimensional finite element model of the blade is used in conjunction with a two-dimensional linearized unsteady aerodynamic theory which accounts for steady aerodynamic loading effects. This unsteady aerodynamic model is applied in stacked axisymmetric strips along the airfoil span. The blade dynamic and aerodynamic behaviors are coupled within modal space by expressing the unsteady aerodynamic forces in the frequency domain. A complex eigenvalue problem is solved to determine the stability of the rotor assuming tuned blades. The present analysis indicates that the HPOTP rotor experiences very low aerodynamic damping in the first four vibrational modes. The edgewise mode was found to be dynamically unstable. This mode of the blade became stable when the effect of mechanical damping was considered.

Smith, Todd E.↗
NASA NTRS1986

Vibration suppression of planar truss structures utilizing uniform damping control

A variety of methods has been devised for vibrational control of a structure using both passive and active controls. Presented in this paper is a relatively new method for vibration suppression, uniform damping control. This method consists of implementing a control law which tends to dampen each vibrational mode of the structure at the same desirable exponential rate. The unique aspects of this method are that the control law is not explicitly dependent on the structural stiffness, the control forces are directly proportional to the distribution of the structural mass, and the control law is natural and decentralized. The control law was applied to a flexible planar truss structure and the various aspects of implementation of the control law examined are: actuator/sensor number, placement, and the impact of the actuator/sensor number and placement on the necessary control 'power' requirements such as peak power loads, total power requirements, etc. Also examined are the effects of using a limited number of active members in terms of the vibrational performance when compared with the 'ideal' distributed control law.

Andersen, G. C.↗
NASA NTRS2017

The Failure of Correlation to Describe Out-of-Plane Carbon=Carbon Bending

Carbon-carbon multiply bonded systems are improperly described with standard correlation methods and basis sets. For computations of vibrational modes, the out-of- plane bends can be reported as imaginary at worst or simply too low at best. Utilizing the simplest of aromatic structures (cyclopropenylidene) and various levels of theory, this work diagnoses this known behavior for the first time. A combined 1-particle and n-particle basis set effect conspire to produce these non-physical results. When moving from sp2 to sp3 hybridization in the carbon atoms, the larger number of basis functions overcorrects the energy. This is exacerbated by correlation methods. These allow for occupation of the π and π∗ orbitals in the expanded wave function that combine with the hydrogen s orbitals. As a result, the improperly described space can be further and non-physically stabilized by post-Hartree-Fock correlation. This represents a fundamental problem with at least Hartree-Fock based methods of all flavors in describing carbon. Beyond being a flaw in quantum chemical theory, other repercussions will be present in computations regarding spectroscopy as well as energy and environmental studies where highly-accurate hydrocabon vibrational transitions or thermochemical data are needed.

Fortenberry, Ryan C.↗
DOE OSTI2025

Reversible CO 2 Hydrogenation, Neutron Crystallography, and Hydride Reactivity of a Triiridium Heptahydride Complex

Abstract The authors report the structure, reactivity, and catalytic utility of a triiridium complex, [Ir 3 H 6 ( μ 3 ‐H)(PN) 3 ] 2+ ( 2‐H , PN = (2‐pyridyl)CH 2 PBu t 2 ). Despite its unusual stability to unsaturated organics, electrophiles, and even CF 3 SO 3 D, they find that complex 2‐H catalyzes hydrogenation of CO 2 to formate (TON Ir = 9600) and reverse formic acid dehydrogenation (TON Ir = 54 400). The hydrogenation operates via a reactive intermediate [Ir 3 H 4 ( μ ‐H) 4 (PN) 3 ] + ( 5 ). Neutron crystallography and DFT‐supported neutron vibrational spectroscopy of 2‐H reveal Ir─H bond lengths and elucidate the vibration modes within the Ir 3 H 7 core. Stoichiometric oxidation of 2‐H produces four classes of iridium complexes of varied nuclearity and hydride structure: tetra‐ and pentanuclear clusters [Ir 3 H 6 ( μ 3 ‐AuPPh 3 )(PN) 3 ] 2+ ( 2‐Au ) and [Ag{Ir 2 H 4 ( μ ‐OAc)(PN) 2 } 2 ] 3+ ( 6 ) are generated using AuPPh 3 + and AgOAc, respectively. Further oxidation to class [Ir 2 H 3 ( μ ‐X) 2 (PN) 2 ] + is possible with AgOAc, Hg(OAc) 2 , or I 2 . Finally, a TEMPO/HCl system completely oxidizes the hydrides and gives [Ir 2 Cl 4 ( μ ‐Cl) 2 (PN) 2 ] ( 11 ).

Cherepakhin, Valeriy [Loker Hydrocarbon Research I↗
DOE OSTI2025

Reversible CO 2 Hydrogenation, Neutron Crystallography, and Hydride Reactivity of a Triiridium Heptahydride Complex

Here, the authors report the structure, reactivity, and catalytic utility of a triiridium complex, [Ir 3 H 6 (μ 3 -H)(PN) 3 ] 2+ (2-H, PN = (2-pyridyl)CH 2 PBu t 2 ). Despite its unusual stability to unsaturated organics, electrophiles, and even CF 3 SO 3 D, they find that complex 2-H catalyzes hydrogenation of CO 2 to formate (TON Ir = 9600) and reverse formic acid dehydrogenation (TON Ir = 54 400). The hydrogenation operates via a reactive intermediate [Ir 3 H 4 (μ-H) 4 (PN) 3 ] + (5). Neutron crystallography and DFT-supported neutron vibrational spectroscopy of 2-H reveal Ir─H bond lengths and elucidate the vibration modes within the Ir 3 H 7 core. Stoichiometric oxidation of 2-H produces four classes of iridium complexes of varied nuclearity and hydride structure: tetra- and pentanuclear clusters [Ir 3 H 6 (μ 3 -AuPPh 3 )(PN) 3 ] 2+ (2-Au) and [Ag{Ir 2 H 4 (μ-OAc)(PN) 2 } 2 ] 3+ (6) are generated using AuPPh 3 + and AgOAc, respectively. Further oxidation to class [Ir 2 H 3 (μ-X) 2 (PN) 2 ] + is possible with AgOAc, Hg(OAc) 2 , or I 2 . Finally, a TEMPO/HCl system completely oxidizes the hydrides and gives [Ir 2 Cl 4 (μ-Cl) 2 (PN) 2 ] (11).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗