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NASA NTRS2003

Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-Dependent Enzymes Revealed by Human Pyruvate Dehydrogenase

Thiamin pyrophosphate (TPP), the biologically active form of vitamin BI, is a cofactor of enzymes catalyzing reactions involving the cleavage of a carbon-carbon bond adjacent to an oxo group. TPP-dependent enzymes show a common mechanism of TPP activation by: (1) forming the ionic N-H...O(sup -) hydrogen bonding between the N1' atom of the aminopirymidine ring of the coenzyme and intrinsic gamma-carboxylate group of glutamate and (2) imposing an "active" V-conformation that brings the N4' atom of the aminopirymidine to the distance required for the intramolecular C-H.. .N hydrogen bonding with the thiazolium C2 atom. Within these two hydrogen bonds that rapidly exchange protons, protonation of the N1' atom is strictly coordinated with the deprotonation of the 4' -amino group and eventually abstraction of the proton from C2. The human pyruvate dehydrogenase Elp, component of human pyruvate dehydrogenase complex, catalyzes the irreversible decarboxylation of the pyruvate followed by the reductive acetylation of the lipoyl group of dihydrolipoyl acyltransferase. Elp is alpha(sub 2)beta(sub2)-heterotetrameric with a molecular mass of I54 kDa, which has two catalytic sites, each providing TPP and magnesium ion as cofactors and each formed on the interface between the PP and PYR domains. The dynamic nonequivalence of two otherwise chemically equivalent catalytic sites has been observed and the flip-flop mechanism was suggested, according to which two active sites affect each other and in which different steps of the catalytic reaction are performed in each of the sites at any given moment. Based on specific futures of human pyruvate dehydrogenase including rigid and flexible connections between domains that bind the cofactor we propose a mechanistic model for the flip-flop action of this enzyme. We postulate that the dynamic protein environment drives the exchange of tautomers in the 4' -aminopyrimidine ring of the cofactor through a concerted shuttl-like motion of tightly connected domains. The dynamic exchange of those tautomers, in turns, is required during the reactions of pyruvate decarboxylation and reductive acetylation of lipoamide. Thus the shuttle-like motion of the domains is coordinated with the reactions of decarboxylation and acetylation, which are carried out in each of the cofactor sites resulting in a flip-flop action of the enzyme. The structure-derived mechanism of action of human pyruvate dehydrogenase may be likely common for other TPP-dependent enzymes.

Dominiak, Paulina↗

NASA NTRSDate not supplied

Characterization of OCO-2 and ACOS-GOSAT biases and errors for flux estimates

We characterize the magnitude of seasonally and spatially varying biases in the National Aeronautics and Space Administration (NASA) Orbiting Carbon Observatory-2 (OCO-2) Version 8 (v8) and the Atmospheric CO2 Observations from Space (ACOS) Greenhouse Gas Observing SATellite (GOSAT) version 7.3 (v7.3) satellite CO2 retrievals by comparisons to measurements collected by the Total Carbon Column Observing Network (TCCON), Atmospheric Tomography (ATom) experiment, and National Oceanic and Atmospheric Administration (NOAA) Earth System Research Laboratory (ESRL) and U. S. Department of Energy (DOE) aircraft, and surface stations. Although the ACOS-GOSAT estimates of the column averaged carbon dioxide (CO2) dry air mole fraction (XCO2) have larger random errors than the OCO-2 XCO2 estimates, and the space-based estimates over land have larger random errors than those over ocean, the systematic errors are similar across both satellites and surface types, 0.6 ± 0.1 ppm. We find similar estimates of systematic error whether dynamic versus geometric coincidences or ESRL/DOE aircraft versus TCCON are used for validation (over land), once validation and co-location errors are accounted for. We also find that areas with sparse throughput of good quality data (due to quality flags and preprocessor selection) over land have ~double the error of regions of high-throughput of good quality data. We characterize both raw and bias-corrected results, finding that bias correction improves systematic errors by a factor of 2 for land observations and improves errors by ~0.2 ppm for ocean. We validate the lowermost tropospheric (LMT) product for OCO-2 and ACOS-GOSAT by comparison to aircraft and surface sites, finding systematic errors of ~1.1 ppm, while having 2-3 times the variability of XCO2. We characterize the time and distance scales of correlations for OCO-2 XCO2 errors, and find error correlations on scales of 0.3 degrees, 5-10 degrees, and 60 days. We find comparable scale lengths for the bias correction term. Assimilation of the OCO-2 bias correction term is used to estimate flux errors resulting from OCO-2 seasonal biases, finding annual flux errors on the order of 0.3 and 0.4 PgC/yr for Transcom-3 ocean and land regions, respectively.

Susan S Kulawik↗

NASA NTRS1976

Crossed beam studies of ion-molecule reactions in methane and ammonia

A crossed-beam apparatus is used to measure the product ion velocity and angular distributions for the following ion-molecule reactions in the relative energy range from 2 to 9 eV: CH4(+) + NH3 yields NH4(+) + CH3; CH4(+) + NH3 yields CNH5(+) + H2; NH2(+) + CH4 yields CNH4(+) + H2 (or 2H); and CH3(+) + NH3 yields CNH4(+) + H2 (or 2H). These reactions are also studied by means of deuterium labeling as a further probe of the detailed reaction dynamics. Probability contour plots for the four reactions are constructed in Cartesian velocity space, and product peaks in the plots are discussed. Relative cross sections and Q values are computed for two of the reactions as well as for the corresponding deuterium-labelled reactions. The results show that the present ion-neutral condensation reactions are highly exothermic with a deep well for the internal complex, that little hydrogen scrambling occurs, and that the energy of the reactions is released mainly as internal energy, even to the extent of producing two hydrogen atoms in some cases rather than one hydrogen atom or molecule.

Smith, G. P. K.↗

NASA NTRS1995

LDEF environment modeling updates

An updated gas dynamics model for gas interactions around the LDEF is presented that includes improved scattering algorithms. The primary improvement is more accurate predictions of surface fluxes in the wake region. The code used is the Integrated Spacecraft Environments Model (ISEM). Additionally, initial results of a detailed ISEM prediction model of the Solar Array Passive LDEF Experiment (SAMPLE), A0171, is presented. This model includes details of the A0171 geometry and outgassing characteristics of the many surfaces on the experiment. The detailed model includes the multiple scattering that exists between the ambient atmosphere, LDEF outgassing, and atomic oxygen erosion products. Predictions are made for gas densities, surface fluxes and deposition at three different time periods of the LDEF mission.

Gordon, Tim↗

NASA NTRS1991

Polycyclic aromatic hydrocarbon optical properties and contribution to the acceleration of stellar outflows

The optical constants of four polycyclic aromatic hydrocarbon (PAH) molecules (benzene, pyrene, pentacene, and coronene) are determined from their measured laboratory absorption spectra. The Planck mean of the radiation pressure cross section is computed for each molecule and for amorphous carbon (AC) grains, and semiempirically estimated for large PAH molecules up to 400 carbon atoms. Assuming that PAHs are present in carbon-rich stellar outflows, the radiation pressure forces acting on them are calculated and compared with the radiation forces on AC particles. The results show that PAHs possess very different optical properties from AC grains. Small PAHs may experience an 'inverse greenhouse' effect in the inner part of the envelope, as they decouple from the gas close to the photosphere. The radiation pressure force on PAHs is always much less than the force at work on AC grains, and PAH molecules do not affect significantly the dynamics of the outflow.

Cherchneff, Isabelle↗

NASA NTRS1993

Dynamics of flames near the rich-flammability limit of hydrogen-air mixtures

Flames near the rich-flammability limit of hydrogen-air mixtures are studied using a detailed, time-dependent, one-dimensional Lagrangian model. Results from the numerical simulations indicate that a steady burning velocity is not obtained for very rich hydrogen-air mixtures. As the amount of hydrogen is increased, a damped oscillation is observed in the flame and burning velocities, and then, with further increase in the amount of hydrogen, an undamped oscillation with a complex set of frequencies is observed. Simulations with a simplified one-step irreversible chemical reaction do not show these oscillations, suggesting that chemical kinetics plays a strong role in inducing these oscillations. Further analysis shows that the oscillations are due to a competition for H atoms between chain branching and chain-terminating reactions. Simulations of spherically expanding flames suggest that stretch effects (due to curvature) will cause the oscillations to occur in less rich mixtures than that observed for planar flames. The implications of these oscillations on the rich-flammability limit as well as the role of chemical kinetics in creating a fundamental flammability limit is discussed.

Kailasanath, K.↗

NASA NTRS1984

Calculation of a hollow-cone liquid spray in a uniform air stream

Fluid dynamic computer codes for the simulation of flows in gas turbine engine combustion systems are being developed. NASA is currently sponsoring a two-phase program for the evaluation of the performance of current codes, taking into account also an improvement of accuracy, if needed. The present investigation forms a part of this program. The numerical technique used includes a Lagrangian spray model for liquid fuels. The spray model, in conjunction with the turbulence model, determines the distribution of fuel in the burning zone of the combustor. The numerical technique was applied to a hollow-cone pressure atomizer spraying water into a coflowing confined airstream.

Sturgess, G. J.↗

NASA NTRS2009

Optical Injection Locking of a VCSEL in an OEO

Optical injection locking has been demonstrated to be effective as a means of stabilizing the wavelength of light emitted by a vertical-cavity surface- emitting laser (VCSEL) that is an active element in the frequency-control loop of an opto-electronic oscillator (OEO) designed to implement an atomic clock based on an electromagnetically- induced-transparency resonance. This particular optical-injection- locking scheme is expected to enable the development of small, low-power, high-stability atomic clocks that would be suitable for use in applications involving precise navigation and/or communication. In one essential aspect of operation of an OEO of the type described above, a microwave modulation signal is coupled into the VCSEL. Heretofore, it has been well known that the wavelength of light emitted by a VCSEL depends on its temperature and drive current, necessitating thorough stabilization of these operational parameters. Recently, it was discovered that the wavelength also depends on the microwave power coupled into the VCSEL. Inasmuch as the microwave power circulating in the frequency-control loop is a dynamic frequency-control variable (and, hence, cannot be stabilized), there arises a need for another means of stabilizing the wavelength. The present optical-injection-locking scheme satisfies the need for a means to stabilize the wavelength against microwave- power fluctuations. It is also expected to afford stabilization against temperature and current fluctuations. In an experiment performed to demonstrate this scheme, wavelength locking was observed when about 200 W of the output power of a commercial tunable diode laser was injected into a commercial VCSEL, designed to operate in the wavelength range of 795+/-3 nm, that was generating about 200 microW of optical power. (The use of relatively high injection power levels is a usual practice in injection locking of VCSELs.)

Strekalov, Dmitry↗

NASA NTRS2011

The EUV Emission in Comet-Solar Corona Interactions

The Atmospheric Imaging Assembly (AlA) on the Solar Dynamics Observatory (SDO) viewed a comet as it passed through the solar corona on 2011 July 5. This was the first sighting of a comet by a EUV telescope. For 20 minutes, enhanced emission in several of the AlA wavelength bands marked the path of the comet. We explain this EUV emission by considering the evolution of the cometary atmosphere as it interacts with the ambient solar atmosphere. Water ice in the comet rapidly sublimates as it approaches the Sun. This water vapor is then photodissociated, primarily by Ly-alpha, by the solar radiation field to create atomic Hand O. Other molecules present in the comet also evaporate and dissociate to give atomic Fe and other metals. Subsequent ionization of these atoms can be achieved by a number of means, including photoionization, electron impact, and charge exchange with coronal protons and other highly-charged species. Finally, particles from the cometary atmosphere are thermalized to the background temperature of the corona. Each step could cause emission in the AlA bandpasses. We will report here on their relative contribution to the emission seen in the AlA telescopes.

Bryans, Paul↗

NASA NTRS2024

A Feasibility Study of 4-D Tomography of Soft X-ray Magnetosheath Emissivities Using Multi-Spacecraft Measurements

Upcoming heliophysics missions utilize state-of-the-art wide field-of-view (FOV) imaging technology to measure and investigate the space plasma environment on a global scale. At Earth, remote sensing of soft X-ray emissions, which are generated via the charge exchange interaction between heavy solar wind ions and exospheric neutral atoms, is a promising means to investigate the global magnetosheath structure, its response to varying solar wind conditions, and the spatiotemporal properties of the dayside magnetic reconnection. Data analysis techniques such as optical tomography can provide additional structural and time-varying information from the observed target and thus enhance the mission’s scientific return. In this work, we simulate multiple and simultaneous observations of the dayside magnetosphere using soft X-ray imagers located at long-distance vantage points to reconstruct the time-dependent, three-dimensional (3-D) structure of the magnetosheath using a dynamic tomographic approach. The OpenGCCM MHD model is used to simulate the time-varying response of the magnetosheath to solar wind conditions and, subsequently, generate synthetic soft X-ray images from multiple spacecraft vantage points separated along a common orbit. A detailed analysis is then performed to identify the nominal set of spacecraft that produces the highest fidelity tomographic reconstruction of the magnetopause. This work aims to (i) demonstrate, for the first time, the use of dynamic tomography to retrieve the time-varying magnetosheath structure and (ii) identify a nominal mission design for multi-spacecraft configurations aiming for optical tomography.

3-D/4_d tomography↗

NASA NTRS2006

Following the Water: the Evolution of Ice-forming Regions in the Early Solar Nebula

The abundances of water-vapor and water-ice during the first ten million years of the protoplanetary solar nebula are simulated using a new condensation/sublimation model. This study builds on a "snow line" model reported in ApJ 627 L153 (2005); it uses a simple phenomenological model where water vapor molecules evolve from solar atomic abundance and eventually condenses to ice at colder points in the nebula once the water-vapor partial pressure exceeds a value determined by the phase diagram for water. The synthesis of water vapor from elementary species is modeled with a chemical network consisting of about 400 species and 4000 reactions. The evolution of the icy zone (and its relative abundance of solid ice) is traced from a limited region in the early hotter disk to its final state at the time when the gas is expelled and a planetary system begins to form. Possible effects of this dynamic motion on disk chemistry and organic molecule formation are also described.

Davis, Sanford S.↗

NASA NTRS2014

Modeling Materials: Design for Planetary Entry, Electric Aircraft, and Beyond

NASA missions push the limits of what is possible. The development of high-performance materials must keep pace with the agency's demanding, cutting-edge applications. Researchers at NASA's Ames Research Center are performing multiscale computational modeling to accelerate development times and further the design of next-generation aerospace materials. Multiscale modeling combines several computationally intensive techniques ranging from the atomic level to the macroscale, passing output from one level as input to the next level. These methods are applicable to a wide variety of materials systems. For example: (a) Ultra-high-temperature ceramics for hypersonic aircraft-we utilized the full range of multiscale modeling to characterize thermal protection materials for faster, safer air- and spacecraft, (b) Planetary entry heat shields for space vehicles-we computed thermal and mechanical properties of ablative composites by combining several methods, from atomistic simulations to macroscale computations, (c) Advanced batteries for electric aircraft-we performed large-scale molecular dynamics simulations of advanced electrolytes for ultra-high-energy capacity batteries to enable long-distance electric aircraft service; and (d) Shape-memory alloys for high-efficiency aircraft-we used high-fidelity electronic structure calculations to determine phase diagrams in shape-memory transformations. Advances in high-performance computing have been critical to the development of multiscale materials modeling. We used nearly one million processor hours on NASA's Pleiades supercomputer to characterize electrolytes with a fidelity that would be otherwise impossible. For this and other projects, Pleiades enables us to push the physics and accuracy of our calculations to new levels.

Supercomputing↗

NASA NTRSDate not supplied

Being NASA – Where Do You Fit on the Meatball?

This talk will provide some insight into the key contributions and dynamics of the communities that makes up the NASA “meatball”. Everyone has a part to play on the NASA Team. Everyone. Whether you are in Science, Technology or Mission Support, each person is an integral part of the NASA family. The meatball has been described as a ball of engineering wrapped in a thin veneer of Science. It is important to remember that just because you live in the thin veneer, it does not mean the rest of the meatball does not exist. The same goes for living in the ball of engineering/technology! For that matter, the red pulse and atomic energy of the mission support community is what gives the meatball life and is just as important as the rest of the community. Orienting where you fit on the meatball will provide insight and awareness into what it takes to be a part of the amazing NASA Team and what role you play in its success.

Karen C Bradford↗

NASA NTRS1987

A review of research and development on the microwave-plasma electrothermal rocket

The microwave-plasma electrothermal rocket (MWPETR) shows promise for spacecraft propulsion and maneuvering, without some of the drawbacks of competitive electric propulsion systems. In the MWPETR, the electric power is first converted to microwave-frequency radiation. In a specially-designed microwave cavity system, the electromagnetic energy of the radiation is transferred to the electrons in a plasma sustained in the working fluid. The resulting high-energy electrons transfer their energy to the atoms and molecules of the working fluid by collisions. The working fluid, thus heated, expands through a nozzle to generate thrust. In the MWPETR, no electrodes are in contact with the working fluid, the energy is transferred into the working fluid by nonthermal mechanisms, and the main requirement for the materials of construction is that the walls of the plasma chamber be insulating and transparent to microwave radiation at operating conditions. In this survey of work on the MWPETR, several experimental configurations are described and compared. Diagnostic methods used in the study are described and compared, including titration, spectroscopy, calorimetry, electric field measurements, gas-dynamic methods, and thrust measurements. Measured and estimated performance efficiencies are reported. Results of computer modeling of the plasma and of the gas flowing from the plasma are summarized.

Hawley, Martin C.↗

NASA NTRS1994

A study of X-ray and infrared emissions from dusty nonradiative shock waves

We have constructed models that predict the dynamic evolution and infrared (IR) emission of grains behind nonradiative shock waves. We present a self-consistent treatment of the effect of grain destruction and heating on the ionization structure and X-ray emission of the postshock gas. Incorporating thermal sputtering, collisional heating, and deceleration of grains in the postshock flow, we predict the IR and X-ray fluxes from the dusty plasma as a function of swept-up column density. Heavy elements such as C, O, Mg, S, Si and Fe are initially depleted from the gas phase but are gradually returned as the grains are destroyed. The injected neutral atoms require some time to 'catch up' with the ionization state of the ambient gas. The nonequilibrium ionization state and gradient in elemental abundances in the postshock flow produces characteristic X-ray signatures that can be related to the age of the shock and amount of grain destruction. We study the effects of preshock density and shock velocity on the X-ray and IR emission from the shock. We show that the effects of graindestruction on the X-ray spectra of shock waves are substantial. In particular, temperatures derived from X-ray spectra of middle-aged remnants are likely to be overestimated by approximately 15% if cosmic abundances are assumed. Due to the long timescales for grain destruction in X-ray gases over a wide range of temperatures, we suggest that future X-ray spectra studies of supernova remnants be based on depleted abundances instead of cosmic abundances. Our model predictions agree reasonably well with IRAS and Einstein IPC observations of the Cygnus Loop.

Vancura, Olaf↗

NASA NTRS1991

Technology development of fabrication techniques for advanced solar dynamic concentrators

The objective of the advanced concentrator program is to develop the technology that will lead to lightweight, highly reflective, accurate, scaleable, and long lived space solar dynamic concentrators. The advanced concentrator program encompasses new and innovative concepts, fabrication techniques, materials selection, and simulated space environmental testing. Fabrication techniques include methods of fabricating the substrates and coating substrate surfaces to produce high quality optical surfaces, acceptable for further coating with vapor deposited optical films. The selected materials to obtain a high quality optical surface include microsheet glass and Eccocoat EP-3 epoxy, with DC-93-500 selected as a candidate silicone adhesive and levelizing layer. The following procedures are defined: cutting, cleaning, forming, and bonding microsheet glass. Procedures are also defined for surface cleaning, and EP-3 epoxy application. The results and analyses from atomic oxygen and thermal cycling tests are used to determine the effects of orbital conditions in a space environment.

Richter, Scott W.↗

NASA NTRS2023

Soft X-Ray Imaging of Earth's Dayside Magnetosheath and Cusps Using Hybrid Simulations

Interactions between solar wind ions and neutral hydrogen atoms in Earth's exosphere can lead to the emission of soft X-rays. Upcoming missions such as SMILE and LEXI aim to use soft X-ray imaging to study the global structure of the magnetosphere. Although the magnetosheath and dayside magnetopause can often be driven by kinetic physics, it has typically been omitted from fluid simulations used to predict X-ray emissions. We study the possible results of soft X-ray imaging using hybrid simulations under quasi-radial interplanetary magnetic fields, where ion-ion instabilities drive ultra-low frequency foreshock waves, leading to turbulence in the magnetosheath, affecting the dynamics of the cusp and magnetopause. We simulate soft X-ray emission to determine what may be seen by missions such as LEXI, and evaluate the possibility of identifying kinetic structures. While kinetic structures are visible in high-cadence imaging, current instruments may not have the time resolution to discern kinetic signals.

J Ng↗

NASA NTRS2005

The Dynamics of Thermospheric Composition and Ionospheric Total Electron Content During Geomagnetic Storms

The geomagnetic storms of April 17-21,2002 and May 29-30,2003 caused large decreases in the O/N2 column density ratio in the thermosphere. For these storms, O/N2 column density decreases of greater than 50% were observed to extend to mid-to-low latitudes with the FUV sensitive Earth Camera of the Visible Imaging System (VIS) on the Polar spacecraft. Simultaneously in these same regions, the ground-based GPS network observed approximately 80% reductions in the Total Electron Content (TEC) of the ionosphere. The reduction in the O/N2 column density ratio is due mainly to increases in the molecular species that have welled-up into the thermosphere from the lower levels of the atmosphere due to auroral heating. The geomagnetic-storm driven increase in molecular densities at typical ionospheric heights rapidly charge exchange with the ambient ionized atoms and subsequently dissociatively recombine with the ionospheric electrons leading to a reduction in the total charge density. The transition boundaries between high and low regions of O/N2 as well as TEC can be tracked in the images and the thermospheric winds may be inferred from the motion of the boundaries. The motion of these boundaries during the development of the geomagnetic storm will be discussed.

Sigwarth, John B.↗