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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Interferometric Pathway Selectivity in Difference-Frequency-Generation Spectroscopy

Even-order spectroscopies such as sum-frequency generation (SFG) and difference-frequency generation (DFG) can serve as direct probes of molecular chirality. Such signals are usually given by the sum of several interaction pathways that carry different information about matter. Here we focus on DFG, involving impulsive optical–optical–IR interactions, where the last IR pulse probes vibrational transitions in the ground or excited electronic state manifolds, depending on the interaction pathway. Spectroscopy with classical light can use phase matching to select the two pathways. In this theoretical study, we propose a novel quantum interferometric protocol that uses entangled photons to isolate individual pathways. Importantly, this additional selectivity originates from engineering the state of light using a Zou–Wang–Mandel interferometer combined with coincidence detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mapping wave packet bifurcation at a conical intersection in CH 3 I by attosecond XUV transient absorption spectroscopy

Extreme ultraviolet (XUV) transient absorption spectroscopy has emerged as a sensitive tool for mapping the real-time structural and electronic evolution of molecules. Here, attosecond XUV transient absorption is used to track dynamics in the A-band of methyl iodide (CH 3 I). Gaseous CH 3 I molecules are excited to the A-band by a UV pump (277 nm, ~20 fs) and probed by attosecond XUV pulses targeting iodine I(4d) core-to-valence transitions. Owing to the excellent temporal resolution of the technique, passage through a conical intersection is mapped through spectral signatures of nonadiabatic wave packet bifurcation observed to occur at 15 ± 4 fs following UV photoexcitation. The observed XUV signatures and time dynamics are in agreement with previous simulations [H. Wang, M. Odelius, and D. Prendergast, J. Chem. Phys. 151, 124106 (2019)]. Furthermore, due to the short duration of the UV pump pulse, coherent vibrational motion in the CH 3 I ground state along the C-I stretch mode (538 ± 7 cm -1 ) launched by resonant impulsive stimulated Raman scattering and dynamics in multiphoton excited states of CH 3 I are also detected.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Enabling multiple intercavity polariton coherences by adding quantum confinement to cavity molecular polaritons

In this study, the “particle in a box” idea, which was broadly developed in semiconductor quantum dot research, was extended into mid-infrared (IR) cavity modes by applying lateral confinement in an optical cavity. The discrete cavity modes hybridized with molecular vibrational modes, resulting in a quartet of polariton states that can support multiple coherence states in the IR regime. We applied tailored pump pulse sequences to selectively prepare these coherences and verified the multi-coherence existence. The simulation based on Lindblad equation showed that because the quartet of polariton states resided in the same cavity, they were specifically robust toward decoherence caused by fluctuations in space. The multiple robust coherences paved the way for entangled states and coherent interactions between cavity polaritons, which would be critical for advancing polariton-based quantum information technology.

2D IR↗
DOE OSTI2022

Thermal Neutron Scattering Law Evaluation for Zirconium Carbide and Critical Mass Calculations

Zirconium carbide (ZrC) is a candidate material for use in advanced high temperature reactors, including space nuclear thermal propulsion applications. Thermal neutron scattering laws (TSLs) are generated for carbon bound in ZrC, C(ZrC), and zirconium bound in ZrC, Zr(ZrC), using ab initio lattice dynamics methods. These evaluations are to be submitted for inclusion in ENDF/B-VIII.1 and use the incoherent approximation for inelastic scattering as well as the new mixed elastic scattering treatment. The application of disordered alloy theory is introduced to appropriately capture the isotopic composition of Zr and C in the elastic scattering cross section. Localized higher energy vibrations in the C(ZrC) phonon density of states that are separated from lower energy modes result in quantized oscillations in the inelastic contributions to the TSL with a significant likelihood of large energy down-scattering and up-scattering interactions, where the latter increases in probability with temperature. The quanta of energy transfer during neutron thermalization is substantially greater than classically expected within the thermal neutron energy range. MC21 critical mass calculations of ZrC mixtures with high-enriched uranium demonstrate an impact of the TSLs when compared to free-gas treatment for 235 U concentrations less than 0.2 g/cm 3 . Additional MC21 critical mass calculations with homogenous mixtures of ZrC and reactor-grade graphite also demonstrate sensitivity to the ZrC TSL for thermal spectrum driven fission systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1973

Synthesis of mechanisms with flexible centrifugal-inertial connections according to fixed dynamic characteristics

The criteria for the selection of dynamic characteristics of flexible centrifugal-inertial couplings are discussed. The basic properties considered are: (1) vibration isolation, (2) vibration quenching, and (3) transmission properties. It is stated that the most promising couplings are those with a nonlinear relation between the magnitude of the torque transmitted and the magnitude of deformation of the coupling. The efforts of various investigators are briefly analyzed. Mathematical models are developed to show the relationships of the parameters involved.

Ragulskis, K. M.↗
NASA NTRS1977

On the detection of newly created CN radicals and comets

Laboratory investigations of CN radical formation by photodissociation of parent molecules have suggested the possibility of observing emission lines in cometary spectra from newly formed CN radicals. These laboratory studies have shown that high initial internal excitation of CN is the rule with excitation of rotational levels N up to 70. In the collisionless environment of the cometary atmosphere this initial excitation would yield a corresponding distribution for the lowest vibrational level of the ground X(2) Sigma (+) state. Our calculations show that it is feasible with present observational techniques to detect photochemically excited lines with N approx. equal to 30 in the 0-0 band of the violet system.

Donn, B.↗
NASA NTRS1991

Vibration-rotation bands of CH in the solar infrared spectrum and the solar carbon abundance

High resolution solar spectra obtained from the ATMOS Fourier Transform Spectrometer (Spacelab 3 flight on April 29-May 6, 1985) have made it possible to identify and measure a large number of lines of the vibration-rotation fundamental bands of the X2 Pi state of CH. From about 100 lines of the 1-0, 2-1, and 3-2 bands and adopting theoretical transition probabilities, a solar carbon abundance of 8.60 + or - 0.05 is derived. This value is compared with new results inferred from other carbon abundance indicators. The final recommended solar abundance of carbon is 8.60 + or - 0.05.

Grevesse, N.↗
NASA NTRS1991

Monte Carlo simulation of nonequilibrium shock fronts

A direct simulation of a shock-tube experiment carried by AVCO (pressure of 1 Torr and velocity of 6.4 km/sec), repeated by Sharma and Gillespie (1990), and used by Park (1988) to develop his two-temperature model, is presented. Results show that the electronic ground state of N2 is not in rotational nor vibrational equilibrium with that of N2(+). Moreover, a two-temperature model is inadequate to describe nonequilibrium flows behind shocks. The role of impurities is examined. It is shown that the effects of a small fraction of H2O are insignificant. Good agreement with the measurements of Sharma and Gillespie is indicated.

Olynick, David P.↗
NASA NTRS1995

Electronic transition moment for the B(2)II-X(2)II system of NO

The upsilon' = 0-3 and 7 vibrational levels of the NO B(2)II state have been selectively excited by laser radiation. The fluorescence spectra together with calculated Franck-Condon factors and r-centroids have been used to evaluate the electronic transition moment. The results for upsilon' = 0-3 are in very good agreement with recent chemiluminescence measurements and ab initio calculations. Furthermore, the data from upsilon' = 7 have been used to extend the empirically determined moment to limits 1.23 and 1.78 A, improving agreement with experimentally determined lifetimes.

Luque, Jorge↗
NASA NTRS2011

Microcoil Spring Interconnects for Ceramic Grid Array Integrated Circuits

As integrated circuit miniaturization trends continue, they drive the need for smaller higher input/output (I/O) packages. Hermetically sealed ceramic area array parts are the package of choice by the space community for high reliability space flight electronic hardware. Unfortunately, the coefficient of thermal expansion mismatch between the ceramic area array package and the epoxy glass printed wiring board limits the life of the interconnecting solder joint. This work presents the results of an investigation by Marshall Space Flight Center into a method to increase the life of this second level interconnection by the use of compliant microcoil springs. The design of the spring and its attachment process are presented along with thermal cycling results of microcoil springs (MCS) compared with state-of-the-art ball and column interconnections. Vibration testing has been conducted on MCS and high lead column parts. Radio frequency simulation and measurements have been made and the MCS has been modeled and a stress analysis performed. Thermal cycling and vibration testing have shown MCS interconnects to be significantly more reliable than solder columns. Also, MCS interconnects are less prone to handling damage than solder columns. Future work that includes shock testing, incorporation into a digital signal processor board, and process evaluation of expansion from a 400 I/O device to a device with over 1,100 I/O is identified.

Strickland, S. M.↗
NASA NTRS1989

Does Supernova 1987A contain a rapidly vibrating neutron star?

If the recently reported 0.5 ms-period pulsed optical signal from the direction of Supernova 1987A originated in a young neutron star, its interpretation as a rotational period has difficulties. The surface magnetic field would have to be much lower than expected, and the high rotation rate may rule out preferred nuclear equations of state. It is pointed out here that a remnant radial vibration of a neutron star, excited in the supernova event, may survive for several years with about the observed (gravitationally redshifted) period. Heavy ions at the low-density stellar surface, periodically shocked by the vibration, may efficiently produce narrow pulses of optical cyclotron radiation in a surface field of about a trillion gauss.

Wang, Q.↗
NASA NTRS1989

Does SN 1987A contain a rapidly vibrating neutron star

If the recently reported 0.5 ms-period pulsed optical signal from the direction of Supernova 1987A originated in a young neutron star, its interpretation as a rotational period has difficulties. The surface magnetic field would have to be much lower than expected, and the high rotation rate may rule out preferred nuclear equations of state. It is pointed out here that a remnant radial vibration of a neutron star, excited in the supernova event, may survive for several years with about the observed (gravitationally redshifted) period. Heavy ions at the low-density stellar surface, periodically shocked by the vibration, may efficiently produce narrow pulses of optical cyclotron radiation in a surface field of about a trillion gauss.

Wang, Q.↗
NASA NTRS1987

Dynamics of trusses having nonlinear joints

The transient analysis of trusses having nonlinear joints can be accomplished using the residual force technique. The technique was applied a two degree of freedom spring mass system, a four bay planar truss, and an actual ten bay deployable truss. Joints chosen for analysis were the nonlinear gap joints and the linear Voigt joints. Results from the nonlinear gap analyses generally indicate that coupling between the modes can display some interesting effects during free vibration. One particularly interesting effect was that the damping of the structure appeared to be higher than could be accounted for from modal damping alone. Energy transferral from the lower to the higher modes was found to exist as a result of the modal coupling. The apparently increased damping was due to the fact that the energy transferred to the higher modes is inherently dissipated more quickly. Another interesting phenomenon was that the lower modes could drive the higher modes even during free vibration and that these modes could display a rather large quasi-steady state behavior even when modal damping was present. Gaps were also found to increase the amplitude and period of the free vibration response as expected.

Chapman, J. M.↗
NASA NTRS1982

Microwave rotational spectroscopy

The region of planetary atmospheres upward of 1 millimeter is considered. The applications of this region, how microwave, millimeter, and submillimeter spectra (the so called rotational spectra) can fruitfully interact with infrared spectral measurements are described. Both the rotational bands and vibrational bands of molecules are considered. A typical rotational absorption coefficient for a linear molecule in a low J state with a dipole moment of about one Debye is plotted and evaluated. A vibrational case was chosen similarly: the transition dipole moment used for the vibrational case is typical of CO at the peak of its rotational distribution. Information on high altitude parameters that often cannot be obtained from higher frequency spectra, which can be provided by rotational spectra is discussed.

Pickett, H.↗