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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
NASA NTRS2012

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
DOE OSTI2021

Multimode two-dimensional vibronic spectroscopy. I. Orientational response and polarization-selectivity

Two-dimensional Electronic–Vibrational (2D EV) spectroscopy and two-dimensional Vibrational–Electronic (2D VE) spectroscopy are among the newest additions to the coherent multidimensional spectroscopy toolbox, and they are directly sensitive to vibronic couplings. In this first of two papers, the complete orientational response functions are developed for a model system consisting of two coupled anharmonic oscillators and two electronic states in order to simulate polarization-selective 2D EV and 2D VE spectra with arbitrary combinations of linearly polarized electric fields. Here, we propose analytical methods to isolate desired signals within complicated spectra and to extract the relative orientation between vibrational and vibronic dipole moments of the model system using combinations of polarization-selective 2D EV and 2D VE spectral features. Time-dependent peak amplitudes of coherence peaks are also discussed as means for isolating desired signals within the time-domain. This paper serves as a field guide for using polarization-selective 2D EV and 2D VE spectroscopies to map coupled vibronic coordinates on the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Effect of molecular anisotropy on beam scattering measurements

Within the energy sudden approximation, the total integral and total differential scattering cross sections are given by the angle average of scattering cross sections computed at fixed rotor orientations. Using this formalism the effect of molecular anisotropy on scattering of He by HCl and by CO is examined. Comparisons with accurate close coupling calculations indicate that this approximation is quite reliable, even at very low collision energies, for both of these systems. Comparisons are also made with predictions based on the spherical average of the interaction. For HCl the anisotropy is rather weak and its main effect is a slight quenching of the oscillations in the differential cross sections relative to predictions of the spherical averaged potential. For CO the anisotropy is much stronger, so that the oscillatory pattern is strongly quenched and somewhat shifted. It appears that the sudden approximation provides a simple yet accurate method for describing the effect of molecular anisotropy on scattering measurements.

Goldflam, R.↗
NASA NTRS2012

Molecular Mechanisms of Circadian Regulation During Spaceflight

The physiology of both vertebrates and invertebrates follows internal rhythms coordinated in phase with the 24-hour daily light cycle. This circadian clock is governed by a central pacemaker, the suprachiasmatic nucleus (SCN) in the brain. However, peripheral circadian clocks or oscillators have been identified in most tissues. How the central and peripheral oscillators are synchronized is still being elucidated. Light is the main environmental cue that entrains the circadian clock. Under the absence of a light stimulus, the clock continues its oscillation in a free-running condition. In general, three functional compartments of the circadian clock are defined. The vertebrate retina contains endogenous clocks that control many aspects of retinal physiology, including retinal sensitivity to light, neurohormone synthesis (melatonin and dopamine), rod disk shedding, signalling pathways and gene expression. Neurons with putative local circadian rhythm generation are found among all the major neuron populations in the mammalian retina. In the mouse, clock genes and function are more localized to the inner retinal and ganglion cell layers. The photoreceptor, however, secrete melatonin which may still serve a an important circadian signal. The reception and transmission of the non-visual photic stimulus resides in a small subpopulation (1-3%) or retinal ganglion cells (RGC) that express the pigment melanopsin (Opn4) and are called intrisically photoreceptive RGC (ipRGC). Melanopsin peak absorption is at 420 nm and all the axons of the ipRGC reach the SCN. A common countermeasure for circadian re-entrainment utilizes blue-green light to entrain the circadian clock and mitigate the risk of fatigue and health and performance decrement due to circadian rhythm disruption. However, an effective countermeasure targeting the photoreceptor system requires that the basic circadian molecular machinery remains intact during spaceflight. We hypothesize that spaceflight may affect ipRGC and melanopsin expression, which may be a contributing cause of circadian disruption during spaceflight.

Zanello, S. B.↗
DOE OSTI2025

Initial position optimization in molecular dynamics simulations for a Coulomb system

A new algorithm for molecular dynamics (MD) simulations is developed to optimize plasma particle distributions at given initial temperatures. By combining velocity scaling and reassignment, the method effectively eliminates the initial rise and oscillation in temperatures observed with randomly distributed positions. These rises and oscillations are undesired numerical artifacts observed in conventional plasma MD simulations, arising from unoptimized particle positions. The algorithm demonstrates temperature relaxation without initial rises or oscillations, as well as precise flow velocity relaxation, enabling accurate measurement of relaxation times. The code is accelerated using graphics processing units for parallel processing, enhancing the study of plasma dynamics. The proposed method for distributing physically valid particles in MD simulations enables accurate studies of intrinsic collision processes in plasmas, including the dynamics of strongly coupled plasmas, plasma–wave interactions, and transport phenomena in magnetized plasmas. The paper concludes with a discussion of potential applications and future enhancements to the algorithm.

Jo, Jawon (ORCID:0009000924193285)↗
DOE OSTI2024

Dynamics of dark matter misalignment through the Higgs portal

A light singlet scalar field feebly coupled through the super-renormalizable Higgs portal provides a minimal and well-motivated realization of ultra-light bosonic dark matter. We study the cosmological production of dark matter in this model by elucidating the dynamics of two sources of scalar field misalignment generated during the radiation era. For large scalar masses (above $\mathcal{O}$ (10 −3 eV)), dark matter is produced through thermal misalignment, by which the scalar field is driven towards large field values as a result of the finite-temperature effective potential. The dominance of thermal misalignment in this mass range leads to a sharp relic abundance prediction which is, to a significant extent, insensitive to the initial conditions of the scalar field. On the other hand, for low mass scalars (below $\mathcal{O}$ (10 −5 eV)), dark matter is produced via VEV misalignment, which is caused by the induced scalar field vacuum expectation value triggered by the electroweak phase transition. We show that the relic abundance in this low mass range is sensitive to the scalar field initial conditions. In the intermediate mass range, the relic abundance is a consequence of a competition between thermal misalignment and VEV misalignment, which can potentially lead to novel forced resonance effects which cause a recurring enhancement and suppression in the late time oscillation amplitude as a function of the scalar mass. We compare our relic abundance predictions with constraints and projections from equivalence principle and inverse square law tests, stellar cooling, resonant molecular absorption, and observations of extra-galactic background light and diffuse X-ray backgrounds. New experimental ideas are needed to probe most of the cosmologically motivated regions of parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2002

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

Halasinski, Thomas M.↗
NASA NTRS2000

Periodic Comet Showers, Mass Extinctions, and the Galaxy

Geologic data on mass extinctions of life and evidence of large impacts on the Earth are thus far consistent with a quasi-periodic modulation of the flux of Oort cloud comets. Impacts of large comets and asteroids are capable of causing mass extinction of species, and the records of large impact craters and mass show a correlation. Impacts and extinctions display periods in the range of approximately 31 +/- 5 m.y., depending on dating methods, published time scales, length of record, and number of events analyzed. Statistical studies show that observed differences in the formal periodicity of extinctions and craters are to be expected, taking into consideration problems in dating and the likelihood that both records would be mixtures of periodic and random events. These results could be explained by quasi-periodic showers of Oort Cloud comets with a similar cycle. The best candidate for a pacemaker for comet showers is the Sun's vertical oscillation through the plane of the Galaxy, with a half-period over the last 250 million years in the same range. We originally suggested that the probability of encounters with molecular clouds that could perturb the Oort comet cloud and cause comet showers is modulated by the Sun's vertical motion through the galactic disk. Tidal forces produced by the overall gravitational field of the Galaxy can also cause perturbations of cometary orbits. Since these forces vary with the changing position of the solar system in the Galaxy, they provide a mechanism for the periodic variation in the flux of Oort cloud comets into the inner solar system. The cycle time and degree of modulation depend critically on the mass distribution in the galactic disk. Additional information is contained in the original extended abstract.

Rampino, M. R.↗
DOE OSTI2021

Finite-temperature vibrational full configuration interaction

Thermodynamic functions of an ideal molecular gas due to its anharmonic vibrations are evaluated in a wide range of temperature (T) by the vibrational full-configuration-interaction (FCI) method using a quartic force field and a finite number (N) of harmonic-oscillator basis functions along each normal mode. The thermodynamic functions considered are the grand potential (Ω), internal energy (U), and entropy (S). They are compared with those obtained from the Bose–Einstein theory with or without truncation of the harmonic-oscillator basis functions after quantum number N–1. The comparison reveals that the finite-basis-set errors in Ω and U are, respectively, k B Tln(k B T/Nℏω) and k B T per mode in the high-T limit, obscuring anharmonic effects when k B T > ℏω, where ω is the lowest mode frequency. Here, the benchmark data for several low-order perturbation corrections to Ω, U, and S are also obtained as the numerical derivatives of their FCI values with respect to dimensionless perturbation strength, and the domain of T and N in which these data are reliable (for the N → ∞ limits) is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Wave packet dynamics and control in excited states of molecular nitrogen

Wave packet interferometry with vacuum ultraviolet light has been used to probe a complex region of the electronic spectrum of molecular nitrogen, N 2 . Wave packets of Rydberg and valence states were excited by using double pulses of vacuum ultraviolet (VUV), free-electron-laser (FEL) light. These wave packets were composed of contributions from multiple electronic states with a moderate principal quantum number (n ~ 4-9) and a range of vibrational and rotational quantum numbers. The phase relationship of the two FEL pulses varied in time, but as demonstrated previously, a shot-by-shot analysis allows the spectra to be sorted according to the phase between the two pulses. The wave packets were probed by angle-resolved photoionization using an infrared pulse with a variable delay after the pair of excitation pulses. The photoelectron branching fractions and angular distributions display oscillations that depend on both the time delays and the relative phases of the VUV pulses. The combination of frequency, time delay, and phase selection provides significant control over the ionization process and ultimately improves the ability to analyze and assign complex molecular spectra.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

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

Ion masking improves resolution in quadrupole mass spectrometers

Mass spectrometers analyze molecular composition by determining mass-to-charge ratio of ion fragments of molecules. Study adds significantly to quantitative understanding of quadrupole mass filter. It includes development of quantitative theory of ion oscillations, computer analysis of ion behavior, and identification of determining factors in peak tail size.

Ierokomos, N.↗
NASA NTRS1998

A 2 THz Heterodyne Array Receiver for SOFIA

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approx. 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the FIR portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galaxy evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (greater than or equal to 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. Figure 1 is a photograph of the 2 THz double feedhorn structure designed and constructed under the auspices of this grant. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. Figure 2 is the beam pattern obtained from it. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. Figure 3 is an illustration of the focal plane array concept we developed lot- SOFIA base upon this work. Un- fortunately, our instrument proposal was not selected as a first generation SOFIA instrument. However, we have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts. Our work under NAG 2-1057 was very rewarding and we appreciate the opportunity provided by NASA to pursue it. The research led directly to publishing 2 papers (listed below) and the award of an NSF grant to our group to construct a laser micromachining system on the University of Arizona campus.

Walker, Christopher K.↗
NASA NTRS1998

A 2 THz Heterodyne Array Receiver for SOFIA: Summary of Research

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approximately 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the Far-Infra Red (FIR) portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galactic evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (> 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. We have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts.

Walker, Christopher K.↗
NASA NTRS1996

A 2 THz Heterodyne Array Receiver for SOFIA

We proposed to perform a comprehensive design study of a 16-element heterodyne array receiver for SOFIA. The array was designed to utilize hot-electron bolometers in an efficient, low-cost waveguide mount to achieve low noise performance between approx. 1500 and 2400 GHz. Due to the prevailing physical conditions in the interstellar medium, this frequency range is one of the richest in the FIR portion of the spectrum. An array designed for this wavelength range will make excellent use of the telescope and the available atmospheric transmission, and will provide a new perspective on stellar, chemical, and galaxy evolution in the present as well as past epochs. A few of the most important molecular and atomic species which the instrument will sample are CII, OI, CO, OH, NII, and CH. The system used the most sensitive detectors available in an efficient optical system. The local oscillator was a compact CO2 pumped far-infrared laser currently under development for SOFIA. The backend spectrometer was an array acousto-optic spectrometer (aAOS). The spectrometer utilizes proven hardware and technologies to provide broadband performance (greater than or equal to 1 GHz per AOS channel) and high spectral resolution (1 MHz) with the maximum sensitivity and minimum complexity and cost. The proposed instrument would be the fastest and most sensitive heterodyne receiver ever to operate in the 1.5 - 2.4 THz band. One of the key technologies developed for the proposed instrument is the laser micromachining of waveguide structures. These structures provide both the optical link between the instrument and the telescope (via an array of efficient feedhorns) and the impedance transformation between the detectors and free space. With the assistance of funds provided from this grant, we were able to fabricate and test the world's first laser micromachined feedhorns. The quality of the waveguide structure is far better than that obtainable using any other fabrication technique. The beam parameters are an excellent match to what is expected from theory. The success of this experiment demonstrates the viability of using laser micromachined components in the development of high performance, large format array receivers. Unfortunately, our instrument proposal was not selected as a first generation SOFIA instrument. However, we have continued our development efforts and will propose to build a 2nd generation instrument based on the same design concepts.

Walker, Christopher K.↗
DOE OSTI2021

Comparison of heavy-ion transport simulations: Mean-field dynamics in a box

Within the transport model evaluation project (TMEP) of simulations for heavy-ion collisions, the mean-field response is examined here. Specifically, zero-sound propagation is considered for neutron-proton symmetric matter enclosed in a periodic box, at zero temperature and around normal density. The results of several transport codes belonging to two families (BUU-like and QMD-like) are compared among each other and to exact calculations. For BUU-like codes, employing the test particle method, the results depend on the combination of the number of test particles and the spread of the profile functions that weight integration over space. These parameters can be properly adapted to give a good reproduction of the analytical zero-sound features. QMD-like codes, using molecular dynamics methods, are characterized by large damping effects, attributable to the fluctuations inherent in their phase-space representation. Moreover, for a given nuclear effective interaction, they generally lead to slower density oscillations, as compared to BUU-like codes. The latter problem is mitigated in the more recent lattice formulation of some of the QMD codes. Furthermore, the significance of these results for the description of real heavy-ion collisions is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

THIS: A Next Generation Tuneable Heterodyne Infrared Spectrometer for SOFIA

A new infrared heterodyne instrument has been developed which allows the use of both tuneable diode lasers (TDL) and quantum cascade lasers (QCL) as local oscillators (LO). The current frequency tuning range of our system extends from 900 to 1100/cm depending on the availability of lasers but is planned to be extended to 600/cm soon. The IF-bandwidth is 1.4 GHz using an acousto-optical spectrometer (AOS). The frequency resolution and stability of the system is approximately 10(exp 7). Currently, mercury-cadmium-telluride (MCT) detectors are used as mixers while new devices like quantum-well-infrared-photodetectors (QWIP) and hot-electron-bolometers (HEB) are investigated. The IF-bandwidth can be extended to about 3 GHz by using a new broadband acousto-optical spectrometer presently under development. The instrument is fully transportable and can be attached to any infrared or optical telescope. The semiconductor laser is stabilized to a Fabry-Perot ring-resonator, which is also used as an efficient diplexer to superimpose the local-oscillator and the signal radiation. As a first step measurements of trace gases in Earth's atmosphere and non-LTE emission from Venus' atmosphere were carried out as well as observations of molecular features in sunspots. Further astronomical observations from ground-based telescopes and the airborne observatory SOFIA are planned for the future. Of particular interest are molecules without a permanent dipole moment like H2, CH4, C2H2 etc.

Sonnabend, Guido↗