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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

A Wide-Bandwidth, Low-Noise SIS Receiver Design for Millimeter and Submillimeter Wavelengths

In principle, millimeter and submillimeter heterodyne receivers using state-of-the-art SIS detectors are capable of extremely large instantaneous bandwidths with noise temperatures within a few Kelvin of the quantum limit. We are applying modem design tools, such as 3D electromagnetic simulators and Caltech's SuperMix SIS analysis package, to develop a new generation of waveguide SIS mixers with very broad RF and IF bandwidths. Our initial design consists of a double-sideband mixer targeted for the 180- 300 GHz band that uses a single SIS junction excited by a full bandwidth, fixed-tuned waveguide probe on a silicon substrate. The IF output band, limited by the MMIC low-noise IF preamplifier, is 6-18 GHz, providing an instantaneous RF bandwidth of 24 GHz (double-sideband). The SIS mixer conversion loss is predicted to be no more than 1-2 dB (single-sideband) with mixer noise temperatures across the band within 10 Kelvin of the quantum limit. The single-sideband receiver noise temperature goal is 70 Kelvin. The wide instantaneous bandwidth and low noise will result in an instrument capable of a variety of important astrophysical observations beyond the capabilities of current instruments. Lab testing of the receiver will begin in the summer of 2002, and a demonstration on the CSO should occur in the spring of 2003.

Sumner, Matthew↗
NASA NTRS1994

Stochastic solution to quantum dynamics

The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.

John, Sarah↗
NASA NTRS1990

Fundamentals of chemistry modeling applicable to a vectorized particle simulation

This paper describes the fundamentals of extending the vectorized particle simulation method derived by Baganoff and McDonald (1990), McDonald and Baganoff (1988), and McDonald (1989) for modeling chemically reacting flows. Details of reaction mechanics per reaction are presented, with particular attention given to the quantum nature of the vibrational mode. The models of reactive flows developed here were verified through a simulation of a superheated diatomic gas relaxing thermochemically to equilibrium in a reservoir.

Haas, Brian L.↗
NASA NTRS2003

Quantum and semi-classical transport in RTDs using NEMO 1-D

NEMO 1-D has been developed primarily for the simulation of resonant tunneling diodes, and quantitative and predictive agreements with experimental high performance, high current density devices have been achieved in the past.

transport tunneling quantum↗
NASA NTRS1997

Computer-aided design of a proton pump

The use of transmembrane proton gradients in energy transduction is an almost universal feature of life on earth. These proton gradients are established and maintained by specialized assemblies of proteins which actively pump protons across membranes. One broad class of proton pumps uses captured light energy to drive the proton pumping. Our goal is to elucidate the minimum structural requirements of a light-driven proton-pump. There are two basic components to a simple light-driven proton pump: a source of photo-generated protons and a "gate-keeper" which prevents these protons from reattaching themselves to their source. A wide variety of molecules in the membrane, even as simple as polycyclic aromatic hydrocarbons, are capable of releasing protons when illuminated. Our work is therefore focused on the design of the "gate-keeper." Our initial model involves a pair of proton acceptors, coupled to each other by a transient water bridge, and supported in the membrane by a small bundle of peptide helices. Upon illumination, the proton source transfers its proton to the:- first acceptor of the gate-keeper. While the reverse reaction is highly probable, all that is needed to ensure irreversibility is a nonvanishing probability that the proton will be transferred to the second acceptor across a transient water bridge. Back transfer of the proton to the first acceptor, and thence to the proton source, is impeded by the free energy required to move the proton uphill towards the. proton source and by the disruption of the transient water bridge. As a prototypical water-bridged proton transfer system, we are studying the transfer of a proton across a water bridge from a formic acid to a formate anion. With a pK(sub alpha), of 3.7. formic acid is a good model for the acidic amino acids glutamate and aspartate which are good candidates for gate-keeper proton acceptors. Simulations of proton transfer reactions in a membrane are complicated by the quantum mechanical nature of the process breaking and forming chemical bonds.

New, Michael H.↗
NASA NTRS2006

Comparisons of Integrated Radiation Transport Models with Microdosimetry Data in Spaceflight

Astronauts are exposed to galactic cosmic rays (GCR), trapped protons, and possible solar particle events (SPE) during spaceflight. For such complicated mixtures of radiation types and kinetic energies, tissue equivalent proportional counters (TEPC's) represent a simple time-dependent approach for radiation monitoring. Of interest in radiation protection is the average quality factor of a radiation field defined as a function of linear energy transfer, LET, Q(sub ave)(LET). However TEPC's measure the average quality factors as a function of lineal energy (y), Q(sub ave)(y) defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector. Using integrated space radiation models that includes the transport code HZETRN/BRYNTRN, the quantum nuclear interaction model, QMSFRG, and results from Monte-Carlo track simulations of TEPC's response to ions, we consider comparisons of model calculations to TEPC results from NASA missions in low Earth orbit and make predictions for lunar and Mars missions. Good agreement between the model and measured spectra from past NASA missions is found. A finding of this work is that TEPC's values for trapped or solar protons of Q(sub ave)(y) range from 1.9-2.5, overestimating Q(sub ave)(LET), which ranges from 1.4-1.6 with both quantities increasing with shielding depth due to nuclear secondaries Comparisons for the complete GCR spectra show that Q(sub ave)(LET) for GCR is approximately 3.5-4.5, while TEPC's measure 2.9-3.4 for Q(sub ave)(y) with the GCR values decreasing with depth as heavy ions are absorbed in shielding material. Our results support the use of TEPC's for space radiation environmental monitoring when computational analysis is used for proper data interpretation.

Cucinotta, Francis A.↗
NASA NTRSDate not supplied

Modeling Electro-Optic Frequency Comb Generation as a Pump Source for Quantum Communications

The Quantum Communications group at NASA GRC is focused on developing technologies and system architectures to enable future space-based quantum networks. High-repetition rate pulsed pump lasers are needed because the signal on the quantum channel cannot be amplified, hence entanglement generation rates can only be increased through high-rate pumping. Additionally, tunability in center frequency, pulse width, and repetition rate allows for a wider parameter space over which to optimize quantum channel frequency conversion efficiency, joint spectral engineering, and channel synchronization for high-fidelity entanglement swapping –a necessary stepping-stone towards quantum repeater development. One of the most flexible methods for high-repetition rate pulse generation is through spectral shaping–generating a frequency comb from a continuous-wave(CW)laser using electro-optic modulators (EOMs). As a result, this project focuses on analytically modeling and simulating the effects various EOMs such as phase and intensity modulators have on a CW source. Generating a tunable frequency comb as the pump source allows us to conveniently fine-tune the central frequency, repetition rate, and the spectral shape of our source to match the strict optimal parameters for any given entanglement source considered in the future. These models and simulations are to be used for comparison purposes for future experiments as well as for providing the Quantum Communications group a convenient tool to understand the effects of manipulating various parameters have on the outgoing frequency comb.

Electro-optic modulator↗
NASA NTRS2009

Two-Dimensional Quantum Model of a Nanotransistor

A mathematical model, and software to implement the model, have been devised to enable numerical simulation of the transport of electric charge in, and the resulting electrical performance characteristics of, a nanotransistor [in particular, a metal oxide/semiconductor field-effect transistor (MOSFET) having a channel length of the order of tens of nanometers] in which the overall device geometry, including the doping profiles and the injection of charge from the source, gate, and drain contacts, are approximated as being two-dimensional. The model and software constitute a computational framework for quantitatively exploring such device-physics issues as those of source-drain and gate leakage currents, drain-induced barrier lowering, and threshold voltage shift due to quantization. The model and software can also be used as means of studying the accuracy of quantum corrections to other semiclassical models.

Govindan, T. R.↗
NASA NTRS1971

Photoactivation of the manganese catalyst of O2 evolution. II A two-quantum mechanism.

A kinetic analysis is presented of the data obtained in previously described kinetic experiments relating to the photoactivation of the Mn complex required for photosynthetic O2 evolution. The results obtained from the computer simulation of the derived kinetic model compare favorably with the experimentally derived values. They also suggest that photoactivation can be rationalized in terms of a two-quantum process.

Radmer, R.↗
NASA NTRS2012

Revisions to Photochemical Data for Use in Atmospheric Modeling

Solar and stellar flux incident on an atmosphere can cause molecules to dissociate into highly reactive species and allows for photochemical processes to play a fundamental role in atmospheric chemistry. While models have tried to simulate such processes, they are extremely sensitive to photoabsorption cross-sections and quantum yields: two parameters that are important in determining the photodissociation rate, and hence the lifetime, of atmospheric compounds. Obtaining high-resolution and current data for these parameters is therefore highly desirable. Due to this, database and literature searches for high-quality cross-sections and quantum yields were performed and compiled for KINETICS, a Caltech/JPL Chemical Transport Model that can be used in modeling planetary atmospheres. Furthermore, photodissociation rates determined by running a Titan 1-D model were used to verify the completeness of these latest revisions.

Chemical Transport Model (CTM)↗
NASA NTRSDate not supplied

Assessment of Quantum ML Applicability for Climate Actions: Comparison of the Variational Quantum Classifier and the Quantum Support Vector Classifier with Classical ML Models

Climate change refers to significant and long-term alterations in the Earth’s climate patterns, typically resulting from human activities that increase greenhouse gas emissions. Addressing climate change is not merely an option but a necessity, demanding creative solutions and efforts from individuals, researchers, communities, and governments. Despite the capabilities of machine learning (ML) with data-driven solutions promising to combat climate change-related problems, they face challenges stemming from traditional computational methods and prolonged training times, impeding their practical utility. Recent strides in quantum computing have permeated diverse domains, spanning from manufacturing engineering and pharmaceutical discovery to the latest frontier of detecting climate anomalies. With the potential to substantially reduce time and computational complexity, quantum computing shows promise in addressing climate change impacts. Its distinctive features will enable the concurrent exploration of expansive solution spaces, making it well-suited for analyzing extensive climate datasets, simulating intricate climate models, optimizing resource allocation, and discerning patterns in climate data for mitigation and adaptation endeavors. This study explores the potential of using Quantum machine learning (QML) techniques on climate and weather data obtained from NASA Giovannis. We used two QML algorithms, the Quantum Support Vector Classifier (QSVC) and the Variational Quantum Classifier (VQC) models, using the IBM Qiskit ML 0.7.2 ecosystem. We used an actual 127-Qubit IBM Quantum Computer (IBM 127-qubit Eagle) in this study. The methodology and results sections describe the experiences gained from applying and evaluating quantum ML results on climate and weather data obtained from NASA satellites as a novel practical application of quantum computing.

Earth Observational Data↗
NASA NTRS1983

The 12 micron band of ethane: A spectral catalog from 765 cm(-1) to 900 cm(-1)

The high resolution laboratory absorption spectrum of the 12 micro band of ethane gas is studied. The data were obtained using the McMath Solar Telescope 1 meter Fourier Transform interferometer at Kitt Peak National Observatory and tunable diode laser spectrometers at the University of Tennessee and NASA/Goddard Space Flight Center. Over 200 individual vibration rotation transitions were analyzed taking into account many higher order effects including torsional splitting. Line positions were reproduced to better than 0.001/cm. Both ground and upper state molecular constants were determined in the analysis. The experimental details, the analysis procedures and the results are addressed. A list of ethane transitions occurring near (14)CO2 laser lines needed for heterodyne searches for C2H6 in extraterrestrial sources is also included. A spectral catalog of the ethane nu sub g fundamental from 765/cm to 900/cm is provided. A high dispersion (1/cm 12 in.) plot of both the Kitt Peak interferometric data and a simulated spectrum with Doppler limited resolution, a table of over 8500 calculated transitions listed quantum number assignments, frequencies and intensities are provided.

Atakan, A. K.↗
NASA NTRS1989

Laser applications in meteorology and earth and atmospheric remote sensing; Proceedings of the Meeting, Los Angeles, CA, Jan. 16-18, 1989

Various papers on laser applications in meteorology and earth and atmospheric remote sensing are presented. The individual topics addressed include: solid state lasers for the mid-IR region, tunable chromium lasers, GaInAsSb/AlGaAsSb injection lasers for remote sensing applications, development and design of an airborne autonomous wavemeter for laser tuning, fabrication of lightweight Si/SiC lidar mirrors, low-cost double heterostructure and quantum-well laser array development, nonlinear optical processes for the mid-IR region, simulated space-based Doppler lidar performance in regions of backscatter inhomogeneities, design of CO2 recombination catalysts for closed-cycle CO2 lasers, density measurements with combined Raman-Rayleigh lidar, geodynamics applications of spaceborne laser ranging, use of aircraft laser ranging data for forest mensuration, remote active spectrometer, multiwavelngth and triple CO2 lidars for trace gas detection, analysis of laser diagnostics in plumes, laser atmospheric wind sounder, compact Doppler lidar system using commercial off-the-shelf components, and preliminary design for a laser atmospheric wind sounder.

Sokoloski, Martin M.↗
NASA NTRS2005

Applications of Quantum Chemistry to the Study of Carbon Nanotubes

For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:

Jaffe, Richard L.↗
NASA NTRS2016

A Physics-Based Approach to Hypersonic Nonequilibrium Chemistry

NASA has undertaken a concerted effort to generate a complete model for the chemical reactions and other collisional processes that take place in the bow shock layer and wake of spacecraft entering the atmospheres of Earth and Mars. This new model is based on first-principles physics calculations: interaction potentials between colliding species obtained from accurate quantum mechanics calculations and reaction rate coefficients and cross sections based on classical mechanics simulations of heavy particle collisions.This presentation will give an introduction to the underlying theory and computational methods used in this work and describe the range of chemical and physical processes that take place in the close vicinity of spacecraft during atmospheric entry. I will also present some of our recent results for reactions involving nitrogen, carbon monoxide and CO2.

Jaffe, Richard↗
NASA NTRS2009

Development of a GCR Event-based Risk Model

A goal at NASA is to develop event-based systems biology models of space radiation risks that will replace the current dose-based empirical models. Complex and varied biochemical signaling processes transmit the initial DNA and oxidative damage from space radiation into cellular and tissue responses. Mis-repaired damage or aberrant signals can lead to genomic instability, persistent oxidative stress or inflammation, which are causative of cancer and CNS risks. Protective signaling through adaptive responses or cell repopulation is also possible. We are developing a computational simulation approach to galactic cosmic ray (GCR) effects that is based on biological events rather than average quantities such as dose, fluence, or dose equivalent. The goal of the GCR Event-based Risk Model (GERMcode) is to provide a simulation tool to describe and integrate physical and biological events into stochastic models of space radiation risks. We used the quantum multiple scattering model of heavy ion fragmentation (QMSFRG) and well known energy loss processes to develop a stochastic Monte-Carlo based model of GCR transport in spacecraft shielding and tissue. We validated the accuracy of the model by comparing to physical data from the NASA Space Radiation Laboratory (NSRL). Our simulation approach allows us to time-tag each GCR proton or heavy ion interaction in tissue including correlated secondary ions often of high multiplicity. Conventional space radiation risk assessment employs average quantities, and assumes linearity and additivity of responses over the complete range of GCR charge and energies. To investigate possible deviations from these assumptions, we studied several biological response pathway models of varying induction and relaxation times including the ATM, TGF -Smad, and WNT signaling pathways. We then considered small volumes of interacting cells and the time-dependent biophysical events that the GCR would produce within these tissue volumes to estimate how GCR event rates mapped to biological signaling induction and relaxation times. We considered several hypotheses related to signaling and cancer risk, and then performed simulations for conditions where aberrant or adaptive signaling would occur on long-duration space mission. Our results do not support the conventional assumptions of dose, linearity and additivity. A discussion on how event-based systems biology models, which focus on biological signaling as the mechanism to propagate damage or adaptation, can be further developed for cancer and CNS space radiation risk projections is given.

Cucinotta, Francis A.↗
NASA NTRSDate not supplied

REACTER 2.0: Quantum-Informed Reaction Constraints and Automated Interaction Typing

REACTER is a heuristic method for modeling chemical reactions in classical molecular dynamics simulations, implemented in LAMMPS as fix bond/react. The authors recently extended LAMMPS to support alphanumeric labels for atom types, bond types etc., which enables the pre- and post-reaction templates required by the REACTER protocol to be portable between different simulations and greatly simplifies the task of creating simulation-ready reaction templates. To further increase the generality of reaction templates, support for wildcard characters within atom types has been added, along with the automatic assignment of interaction types for new bonds, angles, etc. based on the involved atom types. In some cases, this feature can express a class of reactions with one pair of reaction templates, where previously dozens may have been required. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, as well as a custom constraint that leverages LAMMPS’ powerful built-in variable framework. Other new features include variable support for various inputs (e.g., to allow reaction rates or cutoffs to be dependent on overall conversion), on-the-fly update of molecule IDs, and the ability to create new atoms positioned with respect to the reaction site. The new features are applied to modeling polymeric, thermosetting and composite materials, and advanced applications of the new reaction constraints are demonstrated. For example, REACTER is shown to accurately reproduce mechanically-induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a constraint on the total potential energy of the involved atoms.

polymer simulations↗