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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Modeling Magnetic Properties in EZTB

A software module that calculates magnetic properties of a semiconducting material has been written for incorporation into, and execution within, the Easy (Modular) Tight-Binding (EZTB) software infrastructure. [EZTB is designed to model the electronic structures of semiconductor devices ranging from bulk semiconductors, to quantum wells, quantum wires, and quantum dots. EZTB implements an empirical tight-binding mathematical model of the underlying physics.] This module can model the effect of a magnetic field applied along any direction and does not require any adjustment of model parameters. The module has thus far been applied to study the performances of silicon-based quantum computers in the presence of magnetic fields and of miscut angles in quantum wells. The module is expected to assist experimentalists in fabricating a spin qubit in a Si/SiGe quantum dot. This software can be executed in almost any Unix operating system, utilizes parallel computing, can be run as a Web-portal application program. The module has been validated by comparison of its predictions with experimental data available in the literature.

Lee, Seungwon↗
NASA NTRS2018

Space QUEST Mission Proposal: Experimentally Testing Decoherence Due to Gravity

Models of quantum systems on curved space-times lack sufficient experimental verification. Some speculative theories suggest that quantum properties, such as entanglement, may exhibit entirely different behavior to purely classical systems. By measuring this effect or lack thereof, we can test the hypotheses behind several such models. For instance, as predicted by Ralph and coworkers [T C Ralph, G J Milburn, and T Downes, Phys. Rev. A, 79(2):22121, 2009; T C Ralph and J Pienaar, New Journal of Physics, 16(8):85008, 2014], a bipartite entangled system could decohere if each particle traversed through a different gravitational field gradient. We propose to study this effect in a ground to space uplink scenario. We extend the above theoretical predictions of Ralph and coworkers and discuss the scientific consequences of detecting/failing to detect the predicted gravitational decoherence. We present a detailed mission design of the European Space Agency's (ESA) Space QUEST (Space - Quantum Entanglement Space Test) mission, and study the feasibility of the mission schema.

Entanglement↗
NASA NTRS1976

Diatomic molecule variations

The rotational energy is separated from vibrational energy in the two-particle, steady-state wave equation and to first order the solutions are harmonic oscillator functions. The classical phase integral gives a partition function valid only at high temperature, but the quantum summation is easily performed to give analytic expressions for all the thermodynamic properties of the harmonic oscillator at all temperatures. Anharmonic effects are treated by small perturbation solutions to the wave equation and the relation between energy levels and a series expansion of the perturbation potential is derived. Next, the quantum solutions for an oscillator with a Morse-function potential are derived in terms of Laguerre polynomials.

Source record↗
NASA NTRSDate not supplied

Modeling Ring-Opening Polymerization with Machine-Learned Committors

Many important industrial and biological processes depend on ring-opening polymerization (ROP), including large-scale production polymers, such as nylon 6, and a variety of biodegradable polymers and high-performance resins. Large-scale simulations (>200K atoms) of ROP were performed using a deep neural network-based method that captured the effect of the local chemical environment of the reactive sites using training data from quantum chemical methods. The utility of this method was demonstrated by modeling the cationic ROP of bis-benzoxazine, a promising resin for use in advanced high-temperature application composites (>200°C). Density functional theory calculations were used to map out the various ring opening and polymerization reaction paths that occur during the thermal processing of bis-benzoxazine. The probabilities of these reactions, as a function of local atomic configurations, were used to construct committor functions using a neural network approach. The learned committor functions were then used to determine when a particular reaction occurred within the REACTER framework for reactive molecular dynamics simulations. The experimentally observed exotherm that occurs during bis-benzoxazine ROP was captured in an effective manner in the simulations by imposing a local heating of the system that corresponds to the enthalpy of reaction for each reaction. The dependence of the final polymer morphology on the ROP reaction temperature was analyzed at the molecular scale. The results presented in this work indicate that machine-learned committor functions are a promising approach for incorporating high-fidelity reactivity criteria that capture the effect of local chemical environments into large-scale polymerization simulations.

machine learning, polymer simulations, molecular d↗
NASA NTRS2007

Testing Special Relativity at High Energies with Astrophysical Sources

Since the group of Lorentz boosts is unbounded, there is a question as to whether Lorentz invariance (LI) holds to infinitely short distances. However, special and general relativity may break down at the Planck scale. Various quantum gravity scenarios such as loop quantum gravity, as well as some forms of string theory and extra dimension models may imply Lorentz violation (LV) at ultrahigh energies. The Gamma-Ray Large Area Space Telescope (GLAST), to be launched in mid-December, will measure the spectra of distant extragalactic sources of high energy gamma-rays, particularly active galactic nuclei and gamma-ray bursts. GLAST can look for energy-dependent gamma-ray propagation effects from such sources as a signal of Lorentz invariance violation. These sources may also exhibit the high energy cutoffs predicted to be the result of intergalactic annihilation interactions with low energy photons having a flux level as determined by various astronomical observations. With LV the threshold for such interactions can be significantly raised, changing the predicted absorption turnover in the observed spectrum of the sources. Stecker and Glashow have shown that the existence such absorption features in the spectra of extragalactic sources puts constraints on LV. Such constraints have important implications for some quantum gravity and large extra dimension models. Future spaceborne detectors dedicated to measuring gamma-ray polarization can look for birefringence effects as a possible signal of loop quantum gravity. A very small LV may also result in the modification or elimination of the GZK effect, thus modifying the spectrum of ultrahigh energy cosmic rays. This possibility can be explored with ground-based arrays such as Auger or with a space based detector system such as the proposed OWL satellite mission.

Stecker, F. W.↗
NASA NTRS1972

On coherent oscillations of a string.

Vibrations of an elastic string when the separation between the ends varies randomly are studied. The emphasis is on the evolution of the coherent, or ordered, oscillations of the string. Using a perturbation technique borrowed from quantum field theory and the modified Kryloff-Bogoliuboff method, the 'multiple scattering' effect of the random separation between the ends on the linear and nonlinear coherent oscillations are investigated. It is found that due to the random interactions the coherent fundamental oscillation as well as the harmonies are damped. Their frequencies are also modified.

Liu, C. H.↗
NASA NTRS1978

Neutron stars

Quantum-mechanical processes associated with the presence of high magnetic fields and the effect of such fields on the evolution of neutron stars are reviewed. A technical description of the interior of a neutron star is presented. The neutron star-pulsar relation is reviewed and consideration is given to supernovae explosions, flux conservation in neutron stars, gauge-invariant derivation of the equation of state for a strongly magnetized gas, neutron beta-decay, and the stability condition for a neutron star.

Canuto, V.↗
NASA NTRS1981

Photoproduction of I2, Br2, and Cl2 on n-semiconducting powder

The photosynthetic production of Br2 and Cl2 and the photocatalytic production of I2 from aqueous solutions of the respective halide ions in the presence of platinized semiconducting n-TiO2 powder are reported. Reactions were produced in 2-3 M oxygen-saturated aqueous solutions of KI, KBr or NaCl containing Pt-TiO2 powder which were irradiated by a high-pressure mercury lamp at a power of 400 mW/sq cm. Halogens are found to be produced in greater quantities when platinized TiO2 powders are used rather than pure TiO2, and rates of halogen production are observed to increase from Cl2 to Br2 to I2. The presence of the synthetic reactions producing Br2 and Cl2 with a net influx of energy indicates that an effective separation of the photoproduced electron-hole pair occurs in the semiconductor. Quantum efficiencies of the reaction, which increase with decreasing solution pH, are found to be as high as 30%, implying a solar-to-chemical energy conversion efficiency between 0.03% and 3% for the case of chlorine production. It is concluded that the photoproduction of halogens may be of practical value if product halogens are efficiently removed from the reaction cell.

Reichman, B.↗
NASA NTRS1982

A study of atmosphere-ionosphere-magnetosphere coupling

The properties of low energy plasma in the magnetosphere were predicted. The effects of wave particle interactions involving the concept of plasmons are studied, and quantum mechanical formulations are used for the processes occurring and bulk energization of the low energy plasma are investigated through the concept of the energy momentum tensor for the plasma and its electromagnetic environment.

Raitt, W. J.↗
NASA NTRS1993

Momentum transfer collision frequency of O(+)-O

The interaction of the thermosphere and ionosphere is largely governed by collisions between ions and neutral particles. On Venus and the Earth, O(+) is a dominant ion, and atomic O dominates throughout much of the thermosphere; therefore an accurate O(+)-O cross section is an important prerequisite for understanding the dynamics of planetary upper atmospheres. The cross section and momentum transfer collision frequency are calculated with a quantum mechanical code which includes resonance charge exchange, polarization, and charge-quadrupole effects. Our results agree well with earlier calculations of Stubbe (1968) and Stallcop et al. (1991).

Pesnell, W. D.↗
NASA NTRS2003

Microscopic Modeling of Intersubband Optical Processes in Type II Semiconductor Quantum Wells: Linear Absorption

Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.

Li, Jian-Zhong↗
NASA NTRSDate not supplied

Examination of Mars2020 Shock-Layer Conditions via Infrared Laser Absorption Spectroscopy of CO2 and CO

Amid-infrared laser absorption diagnostic was deployed to study a simulated Mars2020 shock layer in the Electric Arc Shock Tube (EAST) facility at NASA’s Ames Research Center. Rapid RF-diplexing techniques enabled quantitative temperature and number density measurements of CO2 and CO with μs-resolution over an incident shock velocity range of 1.39 – 3.75 km/s. Two interband cascade lasers were utilized at 4.17 and 4.19 μm to resolve eight CO2 asymmetric stretch fundamental band (𝜈3) transitions from two different vibrational levels: 0000 (ground state) and 0110 (first excited bending mode). The probed rotational levels span across J” = 58 to J” = 140. Results are compared to DPLR simulations of the shock layer using kinetic mechanisms of Johnston et al. and Cruden et al. At shock velocities below 3.1 km/s, the agreement between the measurements and the Johnston mechanism is typically within 5% for temperature and within 10% for number density. At shock velocities above 3.1 km/s, the CO2 measurement becomes sensitive to a thin boundary layer and corrections of this effect are presented. On test cases with enough energy to dissociate CO2, a quantum cascade laser scanned the P(2, 20), P(0, 31), and P(3, 14) transitions of the CO fundamental band at 4.98 μm. CO formation rate is measured to be close to the Johnston kinetic mechanism at low velocities, and then trending towards the Cruden kinetic mechanism at high velocities. On a few low velocity test cases, rovibrational relaxation of the Martian atmosphere is probed with μs resolution.

Laser Absorption↗
NASA NTRS2010

Squeezing Alters Frequency Tuning of WGM Optical Resonator

Mechanical squeezing has been found to alter the frequency tuning of a whispering-gallery-mode (WGM) optical resonator that has an elliptical shape and is made of lithium niobate. It may be possible to exploit this effect to design reconfigurable optical filters for optical communications and for scientific experiments involving quantum electrodynamics. Some background information is prerequisite to a meaningful description of the squeezing-induced alteration of frequency tuning: The spectrum of a WGM resonator is represented by a comblike plot of intensity versus frequency. Each peak of the comblike plot corresponds to an electromagnetic mode represented by an integer mode number, and the modes are grouped into sets represented by integer mode indices. Because lithium niobate is an electro-optically active material, the WGM resonator can be tuned (that is, the resonance frequencies can be shifted) by applying a suitable bias potential. The frequency shift of each mode is quantified by a tuning rate defined as the ratio between the frequency shift and the applied potential. In the absence of squeezing, all modes exhibit the same tuning rate. This concludes the background information. It has been demonstrated experimentally that when the resonator is squeezed along part of either of its two principal axes, tuning rates differ among the groups of modes represented by different indices (see figure). The differences in tuning rates could be utilized to configure the resonance spectrum to obtain a desired effect; for example, through a combination of squeezing and electrical biasing, two resonances represented by different mode indices could be set at a specified frequency difference something that could not be done through electrical biasing alone.

Mohageg, Makan↗
NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on an equal footing. Electron bandstructure is treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are consistent with 1D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller leakage current than the longer gate length device without a significant trade-off in on-current.

Svizhenko, Alexei↗
NASA NTRS2013

Room-Temperature Operation of Index-Coupled Distributed-Feedback 4.75 Micron Quantum Cascade Lasers Fabricated Without Epitaxial Regrowth

The Mars Science Laboratory (MSL) was spin-stabilized during its cruise to Mars. We discuss the effects of spin on the radiometric data and how the orbit determination team dealt with them. Additionally, we will discuss the unplanned benefits of detailed spin modeling including attitude estimation and spacecraft clock correlation.

quantum cascade lasers↗
NASA NTRS2004

Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

We study the linear intersubband absorption spectra of a 15 nm InAs quantum well using the intersubband semiconductor Bloch equations with a three-subband model and a constant dephasing rate. We demonstrate the evolution of intersubband absorption spectral line shape as a function of temperature and electron density. Through a detailed examination of various contributions, such as the phase space filling effects, the Coulomb many-body effects and the non-parabolicity effect, we illuminate the underlying physics that shapes the spectra. Keywords: Intersubband transition, linear absorption, semiconductor heterostructure, InAs quantum well

Li, Jianzhong↗
NASA NTRS1971

Hanle-effect mean-life measurements on aligned fast ions.

Mean lives of several levels of the first two ionized states of argon were obtained by Hanle-effect measurements on the fast-beam particles, following coherent alignment of the magnetic substates by beam-foil interaction. The g factors of the levels were obtained by observation of quantum beats. Mean lives are compared with results of the usual beam-foil mean-life measurement technique. We show that the Hanle effect can sometimes clarify beam-foil results.

Church, D. A.↗