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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Modelling electron transfer in photosystem I: limits and perspectives

Uncovering the parameters underlying the electron transfer (ET) in photosynthetic reaction centres is of importance for understanding the molecular mechanisms underpinning their functionality. The reductive nature of most cofactors involved in photosynthetic ET makes the direct estimation of their properties difficult. Photosystem I (PSI) operates in a highly reducing regime, making the assessment of cofactor properties even more difficult. Kinetic modelling coupled to a non-adiabatic description of ET is a useful approach in overcoming this hindrance. Here we review the theory and modelling approaches that have been used in assessing parameters associated with ET reactions in PSI, with particular attention to ET reactions involving the phylloquinones and the iron–sulphur clusters. In most modelling studies, the goal is to estimate the driving force of ET, which is usually associated with the cofactor midpoint potentials. The driving force is sensitive to many factors, which define the ET rate, i.e. the reorganisation energy, the coupling with nuclear modes and the electronic matrix elements, which are explored and discussed here. The importance of an inclusive modelling of both forward and reverse ET processes is discussed and highlighted. It is shown that although estimates are indeed sensitive to the exact parameter sets employed in the modelling, a general consensus is still attained, pointing to a scenario where $ΔG^0_{A_{tA→Fx}}/ΔG^0_{A_{tB→Fx}}$ is weakly endergonic/exergonic, respectively. It is emphasised that to further refine those estimates, it will require a joint effort between computational modelling and more wide-ranging experimental studies.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2013

Modeling of Particle Acceleration at Multiple Shocks via Diffusive Shock Acceleration: Preliminary Results

Successful forecasting of energetic particle events in space weather models require algorithms for correctly predicting the spectrum of ions accelerated from a background population of charged particles. We present preliminary results from a model that diffusively accelerates particles at multiple shocks. Our basic approach is related to box models in which a distribution of particles is diffusively accelerated inside the box while simultaneously experiencing decompression through adiabatic expansion and losses from the convection and diffusion of particles outside the box. We adiabatically decompress the accelerated particle distribution between each shock by either the method explored in Melrose and Pope (1993) and Pope and Melrose (1994) or by the approach set forth in Zank et al. (2000) where we solve the transport equation by a method analogous to operator splitting. The second method incorporates the additional loss terms of convection and diffusion and allows for the use of a variable time between shocks. We use a maximum injection energy (E(sub max)) appropriate for quasi-parallel and quasi-perpendicular shocks and provide a preliminary application of the diffusive acceleration of particles by multiple shocks with frequencies appropriate for solar maximum (i.e., a non-Markovian process).

Parker, L. Neergaard↗
DOE OSTI2017

Three-dimensional Hydrodynamical Simulations of Mass Transfer in Binary Systems by a Free Wind

A large fraction of stars in binary systems are expected to undergo mass and angular momentum exchange at some point in their evolution, which can drastically alter the chemical and dynamical properties and fates of the systems. Interaction by stellar wind is an important process in wide binaries. However, the details of wind mass transfer are still not well understood. We perform three-dimensional hydrodynamical simulations of wind mass transfer in binary systems to explore mass-accretion efficiencies and geometries of mass outflows, for a range of mass ratios from 0.05 to 1.0. In particular, we focus on the case of a free wind, in which some physical mechanism accelerates the expelled wind material balancing the gravity of the mass-losing star with the wind velocity comparable to the orbital velocity of the system. We find that the mass-accretion efficiency and accreted specific angular momentum increase with the mass ratio of the system. For an adiabatic wind, we obtain that the accretion efficiency onto the secondary star varies from about 0.1% to 8% for mass ratios between 0.05 and 1.0.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1996

The Advanced Automated Directional Solidification Furnace

The Advanced Automated Directional Solidification Furnace (AADSF) is a five zone tubular furnace designed for Bridgman-Stockbarger, other techniques of crystal growth involving multiple temperature zones such as vapor transport experiments and other materials science experiments. The five zones are primarily designed to produce uniform hot and cold temperature regions separated by an adiabatic region constructed of a heat extraction plate and an insert to reduce radiation from the hot to the cold zone. The hot and cold zone temperatures are designed to reach 1600 C and 1100 C, respectively. AADSF operates on a Multi-Purpose Experiment Support Structure (MPESS) within the cargo bay of the Space Shuttle on the United States Microgravity Payload (USMP) missions. Two successful flights, both employing the directional solidification or Bridgman Stockbarger technique for crystal growth have been made, and crystals of HgCdTe and PbSnTe grown in microgravity have been produced on USMP-2 and USMP-3, respectively. The addition of a Sample Exchange Mechanism (SEM) will enable three different samples to be processed on future flights including the USMP-4 mission.

Gillies, D. C.↗
NASA NTRS1983

Nonlinear anelastic modal theory for solar convection

Solar envelope models are developed using single-mode anelastic equations as a description of turbulent convection which provide estimates for the variation with depth of the largest convective cellular flows, with horizontal sizes comparable to the total depth of the convection zone. These models can be used to describe compressible motions occurring over many density scale heights. Single-mode anelastic solutions are obtained for a solar envelope whose mean stratification is nearly adiabatic over most of its vertical extent because of the enthalpy flux explicitly carried by the big cell, while a subgrid scale representation of turbulent heat transport is incorporated into the treatment near the surface. It is shown that the single-mode equations allow two solutions for the same horizontal wavelength which are distinguished by the sense of the vertical velocity at the center of the three-dimensional cell. It is found that the upward directed flow experiences large pressure effects which can modify the density fluctuations so that the sense of the buoyancy force is changed, with buoyancy braking actually achieved near the top of the convection zone. It is suggested that such dynamical processes may explain why the amplitudes of flows related to the largest scales of convection are so weak in the solar atmosphere.

Latour, J.↗
DOE OSTI2015

Thermodynamic and achievable efficiencies for solar-driven electrochemical reduction of carbon dioxide to transportation fuels

Thermodynamic, achievable, and realistic efficiency limits of solar-driven electrochemical conversion of water and carbon dioxide to fuels are investigated as functions of light-absorber composition and configuration, and catalyst composition. The maximum thermodynamic efficiency at 1-sun illumination for adiabatic electrochemical synthesis of various solar fuels is in the range of 32–42%. Single-, double-, and triple-junction light absorbers are found to be optimal for electrochemical load ranges of 0–0.9 V, 0.9–1.95 V, and 1.95–3.5 V, respectively. Achievable solar-to-fuel (STF) efficiencies are determined using ideal double- and triple-junction light absorbers and the electrochemical load curves for CO 2 reduction on silver and copper cathodes, and water oxidation kinetics over iridium oxide. The maximum achievable STF efficiencies for synthesis gas (H 2 and CO) and Hythane (H 2 and CH 4 ) are 18.4% and 20.3%, respectively. Whereas the realistic STF efficiency of photoelectrochemical cells (PECs) can be as low as 0.8%, tandem PECs and photovoltaic (PV)-electrolyzers can operate at 7.2% under identical operating conditions. Finally, we show that the composition and energy content of solar fuels can also be adjusted by tuning the band-gaps of triple-junction light absorbers and/or the ratio of catalyst-to-PV area, and that the synthesis of liquid products and C 2 H 4 have high profitability indices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Resonance electron attachment to plant hormones and its likely connection with biochemical processes

Gas-phase formation of temporary negative ion states via resonance attachment of low-energy (0–6 eV) electrons into vacant molecular orbitals of salicylic acid (I) and its derivatives 3-hydroxy- (II) and 4-hydroxybenzoic acid (III), 5-cloro salicylic acid (IV) and methyl salicylate (V) was investigated for the first time by electron transmission spectroscopy. The description of their empty-level structures was supported by density functional theory and Hartree-Fock calculations, using empirically calibrated linear equations to scale the calculated virtual orbital energies. Dissociative electron attachment spectroscopy (DEAS) was used to measure the fragment anion yields generated through dissociative decay channels of the parent molecular anions of compounds I–V, detected with a mass filter as a function of the incident electron energy in the 0–14 eV energy range. The most intense negative fragment produced by DEA to isomers I–III is the dehydrogenated molecular anion [M–H]{sup −}, mainly formed at incident electron energies around 1 eV. The vertical and adiabatic electron affinities were evaluated at the B3LYP/6-31+G(d) level as the anion/neutral total energy difference. The same theoretical method was also used for evaluation of the thermodynamic energy thresholds for production of the negative fragments observed in the DEA spectra. The gas-phase DEAS data can provide support for biochemical reaction mechanisms in vivo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Isothermal gas-liquid flow at reduced gravity

Research on adiabatic gas-liquid flows under reduced gravity condition is presented together with experimental data obtained using a NASA-Lewis RC 100-ft drop tower and in a LeRC Learjet. It is found that flow patterns and characteristics remain unchanged after the first 1.5 s into microgravity conditions and that the calculated time for a continuity wave to traverse the test section is less than 1.2 s. It is also found that the dispersed bubbles move at the same velocity as that of the front of the slug and that the transition between bubbly and slug flow is insensitive to diameter. Both the bubbly and the slug flows are suggested to represent a continuum of the same physical process. The characteristics of annular, slug, and bubbly flows are compared.

Dukler, A. E.↗
NASA NTRS1993

A multiwavelength study of the Eridanus soft X-ray enhancement

We present soft X-ray, N(H), and IR maps of the Eridanus soft X-ray enhancement. Soft X-ray maps from the HEAO 1 A-2 LED experiment, processed with a maximum entropy method (MEM) algorithm, show that the enhancement consists of two distinct components: a large hook-shaped component and a small circular component at different temperatures. Both of these are located in 'holes' in the IR emission, and they correspond to N(H) features at very different velocities. The dust surrounding the X-ray enhancements appears to be associated with several high-latitude molecular clouds, which allow us to obtain a probable distance of about 130 pc to the near edge of the main enhancement. The total power emitted by the hot gas is then about 10 exp 35 to 10 exp 36 ergs/s. We consider alternative interpretations of these objects as adiabatic supernova remnants or as stellar wind bubbles and conclude that they are more likely to be stellar wind bubbles, possibly reheated by a SN explosion in the case of the main, hook-shaped object.

Burrows, D. N.↗
DOE OSTI2023

Quantum simulation of conical intersections using trapped ions

Conical intersections often control the reaction products of photochemical processes and occur when two electronic potential energy surfaces intersect. Theory predicts that the conical intersection will result in a geometric phase for a wavepacket on the ground potential energy surface, and although conical intersections have been observed experimentally, the geometric phase has not been directly observed in a molecular system. Herein we use a trapped atomic ion system to perform a quantum simulation of a conical intersection. The ion’s internal state serves as the electronic state, and the motion of the atomic nuclei is encoded into the motion of the ions. The simulated electronic potential is constructed by applying state-dependent optical forces to the ion. We experimentally observe a clear manifestation of the geometric phase using adiabatic state preparation followed by motional state measurement. Our experiment shows the advantage of combining spin and motion degrees for quantum simulation of chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

HIGH-TEMPERATURE PROCESSING OF SOLIDS THROUGH SOLAR NEBULAR BOW SHOCKS: 3D RADIATION HYDRODYNAMICS SIMULATIONS WITH PARTICLES

A fundamental, unsolved problem in solar system formation is explaining the melting and crystallization of chondrules found in chondritic meteorites. Theoretical models of chondrule melting in nebular shocks have been shown to be consistent with many aspects of thermal histories inferred for chondrules from laboratory experiments; but, the mechanism driving these shocks is unknown. Planetesimals and planetary embryos on eccentric orbits can produce bow shocks as they move supersonically through the disk gas, and are one possible source of chondrule-melting shocks. We investigate chondrule formation in bow shocks around planetoids through three-dimensional radiation hydrodynamics simulations. A new radiation transport algorithm that combines elements of flux-limited diffusion and Monte Carlo methods is used to capture the complexity of radiative transport around bow shocks. An equation of state that includes the rotational, vibrational, and dissociation modes of H{sub 2} is also used. Solids are followed directly in the simulations and their thermal histories are recorded. Adiabatic expansion creates rapid cooling of the gas, and tail shocks behind the embryo can cause secondary heating events. Radiative transport is efficient, and bow shocks around planetoids can have luminosities ∼few× 10{sup –8} L{sub ☉}. While barred and radial chondrule textures could be produced in the radiative shocks explored here, porphyritic chondrules may only be possible in the adiabatic limit. We present a series of predicted cooling curves that merit investigation in laboratory experiments to determine whether the solids produced by bow shocks are represented in the meteoritic record by chondrules or other solids.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Studies on pressure response of gas bubbles contributions of condensed droplets in bubbles generated by a uniform nucleation

The response of a tiny gas bubble under reduced pressure is investigated in its relation to cavitation. Equations of motion are formulated for gas mixtures inside the bubble and numerical calculations performed for several examples. The conclusions are as follows: (1) at the onset of bubble growth, the gas mixture inside it adiabatically expands and the temperature decreases. Condensed droplets appear inside the gas mixture due to a uniform nucleation and the temperature recovers, thus the motion of the bubble is apparently isothermal; (2) the evaporation and condensation coefficient largely affects bubble motions (maximum radius, period and rate of attenuation of the bubble oscillation) including the uniform contraction; (3) the oscillation period of the bubble is longer as the equilibrium bubble radius is larger when the surrounding pressure decreases stepwise. In this circumstance the temperature inside the bubble is kept constant due to condensation evaporation phenomena and is nearly isothermal; and (4) when the surrounding pressure decreases in a stepwise fashion, the critical pressure bubble radius relation becomes closer to that for the isothermal process if the bubble radius is larger than 8 microns.

Matsumoto, Y.↗
NASA NTRS1994

Dynamic modeling of orographically induced precipitation

Local orography governs the triggering of cloud formation and the enhancement of processes such as condensation and hydrometeor nucleation and growth in mountainous regions. Intense, lengthy precipitation events are typical upwind of the topographic divide, with sharply decreasing magnitude and duration on the lee side. Differences in mean annual precipitation of several hundred percent between windward slopes of orographic barriers and adjacent valleys or lee side slopes are not unusual. Because much of the streamflow in areas such as the western United States is derived from mountainous areas that are remote and often poorly instrumented, modeling of orographic precipitation has important implications for water resources management. Models of orographically induced precipitation differ by their treatment of atmospheric dynamics and by the extent to which they rely on bulk parameterization of cloud and precipitation physics. Adiabatic ascent and a direct proportionality between efficiency and orographically magnified updrafts are the most frequent assumptions in orographic precipitation modeling. Space-time discretization (i.e., resolution) is a major issue because of the high spatial variability of orographic precipitation. For a specific storm, relative errors as large as 50 to 100% are common in the forecast/hindcast of precipitation intensity and can be even larger in the case of catastrophic storms. When monthly or seasonal timescales are used to evaluate model performance, the magnitude of such errors decreases dramatically, reaching values as low as 10 to 15%. Current research is focusing on the development of data assimilation techniques to incorporate radar and satellite observations, and on the development of aggregation and disaggregation methodologies to address the implications of modeling a multiscale problem at restricted spatial and temporal resolutions.

Barros, Ana Paula↗
NASA NTRS2013

Modeling of Particle Acceleration at Multiple Shocks Via Diffusive Shock Acceleration: Preliminary Results

We present preliminary results from a model that diffusively accelerates particles at multiple shocks. Our basic approach is related to box models (Protheroe and Stanev, 1998; Moraal and Axford, 1983; Ball and Kirk, 1992; Drury et al., 1999) in which a distribution of particles is diffusively accelerated inside the box while simultaneously experiencing decompression through adiabatic expansion and losses from the convection and diffusion of particles outside the box (Melrose and Pope, 1993; Zank et al., 2000). We adiabatically decompress the accelerated particle distribution between each shock by either the method explored in Melrose and Pope (1993) and Pope and Melrose (1994) or by the approach set forth in Zank et al. (2000) where we solve the transport equation by a method analogous to operator splitting. The second method incorporates the additional loss terms of convection and diffusion and allows for the use of a variable time between shocks. We use a maximum injection energy (Emax) appropriate for quasi-parallel and quasi-perpendicular shocks (Zank et al., 2000, 2006; Dosch and Shalchi, 2010) and provide a preliminary application of the diffusive acceleration of particles by multiple shocks with frequencies appropriate for solar maximum (i.e., a non-Markovian process).

Parker, Linda Neergaard↗
DOE OSTI2023

Dynamics of rapidly spinning blob-filaments: Fluid theory with a parallel kinetic extension

Blob-filaments (or simply “blobs”) are coherent structures formed by turbulence and sustained by nonlinear processes in the edge and scrape-off layer (SOL) of tokamaks and other magnetically confined plasmas. The dynamics of these blob-filaments, in particular, their radial motion, can influence the scrape-off layer width and plasma interactions with both the divertor target and with the main chamber walls. Motivated by recent results from the XGC1 gyrokinetic simulation code reported on elsewhere [J. Cheng et al., Nucl. Fusion 63, 086015 (2023)], a theory of rapidly spinning blob-filaments has been developed for this work. The theory treats blob-filaments in the closed flux surface region or the region that is disconnected from sheaths in the SOL. It extends previous work by treating blob spin, arising from partially or fully adiabatic electrons, as the leading-order effect and retaining inertial (ion charge polarization) physics in next order. Spin helps to maintain blob coherency and affects the blob's propagation speed. Dipole charge polarization, treated perturbatively, gives rise to blob-filaments with relatively slow radial velocity, comparable to that observed in the simulations. The theory also treats the interaction of rapidly spinning blob-filaments with a zonal flow layer. It is shown analytically that the flow layer can act like a transport barrier for these structures. Finally, parallel electron kinetic effects are incorporated into the theory. Various asymptotic parameter regimes are discussed, and asymptotic expressions for the radial and poloidal motion of the blob-filaments are obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light

Here, we study theoretically AB-stacked honeycomb bilayers driven by light in resonance with an infrared phonon within a tight-binding description. We characterize the phonon properties of honeycomb bilayers with group theory and construct an electronic time-dependent tight-binding model for the system following photoexcitation in resonance with an infrared phonon. We adopt an atomically adiabatic approximation [V. Mohanty and E. J. Heller, Proc. Natl. Acad. Sci. 116, 18316 (2019)] to describe classically vibrating nuclei, but obtain the Floquet quasienergy spectrum associated with the time-dependent model exactly. We introduce a general scheme to disentangle the complex low-frequency Floquet spectrum to elucidate the relevant Floquet bands. As a prototypical example, we consider bilayer graphene. We find that light in the low-frequency regime can induce a band gap in the quasienergy spectrum in the vicinity of the $K$ points even if it is linearly polarized, in contrast with the expectations within the Born-Oppenheimer approximation and the high-frequency regime. Finally, we analyze the diabaticity of the driven electron and driven phonon processes and find contrasting effects on the autocorrelation functions at the same driving frequency: Driven phonons preserve the character of the initial state while driven electrons exhibit strong deviations within a few drive cycles. The procedure outlined here can be applied to other materials to describe the combined effects of low-frequency light on phonons and electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1999

Combustion of Metals in Reduced-Gravity and Extraterrestrial Environment

As a result of the ongoing exploration of Mars and the several unmanned and manned missions planned for the future, increased attention has been given to the use of the natural resources of the planet for rocket propellant production and energy generation. Since the atmosphere of Mars consists of approximately 95% carbon dioxide (CO2), this gas is the resource of choice to be employed for these purposes. Unfortunately, CO2 is also a final product in most combustion reactions, requiring further processing to extract useful reactants such as carbon monoxide (CO), oxygen (O2), and hydrocarbons. An exception is the use Of CO2 as an oxidizer reacting directly with metal fuel. Since many metals burn vigorously with CO2, these may be used as an energy source and as propellants for an ascent/descent vehicle in sample-collection missions on Mars. In response to NASA's Human Exploration and Development of Space (HEDS) Enterprise to search for appropriate in-situ resource utilization techniques, this investigation will study the burning characteristics of promising metal/CO2 combinations. The use of reduced gravity is essential to eliminate the intrusive buoyant flows that plague the high-temperature metal reactions, to remove the destructive effect of gravity on the shape of molten metal samples, and to study the influence of radiative heat transfer from solid oxides undisturbed by natural convection. In studies with large metal specimens, the burning process is invariably influenced by strong convective currents that accelerate the reaction and shorten the burning times. Although these currents are nearly absent from small burning particles, the high emissivity of the flames, rapid reaction, small length scales, and intermittent explosions make the gathering of any useful information on burning rates and flame structure very difficult. This investigation has the ultimate goal of providing a careful probing of flame structure and dynamics by taking advantage of large, free-floating spherical metal samples and their corresponding long burning times available in reduced gravity. The first set of experiments has been conducted with magnesium (Mg) samples burning in the low-gravity environment generated by an aircraft flying parabolic trajectories. Owing to its high adiabatic flame temperature, oxidizer/fuel ratio, and heat per unit mass of fuel, as well as its low toxicity and low ignition temperature, Mg has been identified as a promising metal fuel with CO2 as oxidizer. The experimental effort is complemented by the development of a numerical model combining gas-phase chemical kinetics and transport mechanisms.

Abbud-Madrid, A.↗
NASA NTRS2015

Formation and Preservation of the Depleted and Enriched Shergottite Isotopic Reservoirs in a Convecting Martian Mantle

There is compelling isotopic and crater density evidence for geologically recent volcanism on Mars, in the last 100-200 million years and possibly in the last 50 million years. This volcanism is due to adiabatic decompression melting and thus requires some type of present-day convective upwelling in the martian mantle. On the other hand, martian meteorites preserve evidence for at least 3 distinct radiogenic isotopic reservoirs. Anomalies in short-lived isotopic systems (Sm-146, Nd-142, Hf-182, W-182) require that these reservoirs must have developed in the first 50 to 100 million years of Solar System history. The long-term preservation of chemically distinct reservoirs has sometimes been interpreted as evidence for the absence of mantle convection and convective mixing on Mars for most of martian history, a conclusion which is at odds with the evidence for young volcanism. This apparent paradox can be resolved by recognizing that a variety of processes, including both inefficient mantle mixing and geographic separation of isotopic reservoirs, may preserve isotopic heterogeneity on Mars in an actively convecting mantle. Here, we focus on the formation and preservation of the depleted and enriched isotopic and trace element reservoirs in the shergottites. In particular, we explore the possible roles of processes such as chemical diffusion and metasomatism in dikes and magma chambers for creating the isotopically enriched shergottites. We also consider processes that may preserve the enriched reservoir against convective mixing for most of martian history.

Kiefer, Walter S.↗