Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “electronic balances”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Photochemistry of Triton's Atmosphere and Ionosphere

The photochemistry of 32 neutral and 21 ion species in Triton's atmosphere is considered. Parent species N2, CH4, and CO (with a mixing ratio of 3 x 10(exp -4) in our basic model) sublime from the ice with rates of 40, 208, and 0.3 g/sq cm/b.y., respectively. Chemistry below 50 km is driven mostly by photolysis of methane by the solar and interstellar medium Lyman-alpha photons, producing hydrocarbons C2H4, C2H6, and C2H2 which form haze particles with precipitation rates of 135, 28, and 1.3 g/sq cm/b.y., respectively. Some processes are discussed which increase the production of HCN (by an order of magnitude to a value of 29 g/sq cm/b.y.) and involve indirect photolysis of N2 by neutrals. Reanalysis of the measured methane profiles gives an eddy diffusion coefficient K = 4 x 10(exp 3)sq cm/s above the tropopause and a more accurate methane number density near the surface, (3.1 +/- 0.8)x IO(exp 11)/cu cm. Chemistry above 200 km is driven by the solar EUV radiation (lambda less than 1000 A) and by precipitation of magnetospheric electrons with a total energy input of 10(exp 8) W (based on thermal balance calculations). The most abundant photochemical species are N, H2, H, 0, and C. They escape with the total rates of 7.7 x 10(exp 24)/ s, 4.5 x 10(exp 25)/s, 2.4 x 10(exp 25)/s, 4.4 x 10(exp 22)/s, and 1.1 x 10(exp 24), respectively. Atomic species are transported to a region of 50-200 km and drive the chemistry there. Ionospheric chemistry explains the formation of an E region at 150-240 km with HCO(+) as a major ion, and of an F region above 240 km with a peak at 320 km and C(+) as a major ion. The ionosphere above 500 km consists of almost equal densities of C(+) and N(+) ions. The model profiles agree with the measured atomic nitrogen and electron density profiles. A number of other models with varying rate coefficients of some reactions, differing properties of the haze particles (chemically passive or active), etc., were developed. These models show that there are four basic unknown values which have strong impacts on the composition and structure of the atmosphere and ionosphere. These values and their plausible ranges are the CO mixing ratio f(sub co) = 10(exp -4) - 10(exp -3), the magnetospheric electron energy input (1 +/- 0.5) x 10(exp 8) W, the rate coefficient of charge-exchange reaction N2(+) + C(kappa) = 10(exp -11) - 10(exp -10)cu cm/s, and the ion escape velocity upsilon(sub i) approx. equals 150 cm/s.

Krasnopolsky, Vladimir A.↗
NASA NTRS1995

Photochemistry of Triton's Atmosphere and Ionosphere

The photochemistry of 32 neutral and 21 ion species in Triton's atmosphere is considered. Parent species N2, CH4, and CO (with a mixing ratio of 3 x 10(exp -4) in our basic model) sublime from the ice with rates of 40, 208, and 0.3 g/sq cm/b.y., respectively. Chemistry below 50 km is driven mostly by photolysis of methane by the solar and interstellar medium Lyman-alpha photons, producing hydrocarbons C2H4, C2H6, and C2H2 which form haze particles with precipitation rates of 135, 28, and 1.3 g/sq cm/b.y., respectively. Some processes are discussed which increase the production of HCN (by an order of magnitude to a value of 29 g/sq cm/b.y.) and involve indirect photolysis of N2 by neutrals. Reanalysis of the measured methane profiles gives an eddy diffusion coefficient K = 4 x 10(exp 3) sq cm/s above the tropopause and a more accurate methane number density near the surface, (3.1 +/- 0.8) x 10(exp 11)/cc cm. Chemistry above 200 km is driven by the solar EUV radiation (lambda less than 1000 A)) and by precipitation of magnetospheric electrons with a total energy input of 10(exp 8) W (based on thermal balance calculations). The most abundant photochemical species are N, H2, H, O, and C. They escape with the total rates of 7.7 x 10(exp 24)/ s, 4.5 x 10(exp 25)/ s, 2.4 x 10(exp 25)/ s, 4.4 x 10(exp 22)/ s, and 1.1 x 10(exp 24)/ s, respectively. Atomic species are transported to a region of 50-200 km and drive the chemistry there. Iono- spheric chemistry explains the formation of an E region at 150-240 km with HCO(+) as a major ion, and of an F region above 240 km with a peak at 320 km and C(+) as a major ion. The ionosphere above 500 km consists of almost equal densities of C(+) and N(+) ions. The model profiles agree with the measured atomic nitrogen and electron density profiles. A number of other models with varying rate coefficients of some reactions, differing properties of the haze particles (chemically passive or active), etc., were developed. These models show that there are four basic unknown values which have strong impacts on the composition and structure of the atmosphere and ionosphere. These values and their plausible ranges are the CO mixing ratio f(sub co) = 10(exp -4)- 10(exp -3), the magnetospheric electron energy input (1 +/- 0.5) x 10(exp 8) W, the rate coefficient of charge-exchange reaction N2(+) + Ck = 10(exp -11)-10(exp -10)cc cm/s, and the ion escape velocity upselon(sub i) approx. 150 cm/s.

Krasnopolsky, Vladimir A.↗
DOE OSTI2021

Observation of second harmonic electron cyclotron resonance heating and current-drive transition during non-inductive plasma start-up experiment in QUEST

Here, noninductive plasma current start-up using 2nd harmonic electron cyclotron resonance heating (ECRH) with oblique radio frequency (RF) injection is demonstrated in a Q-shu University experiment with steady-state spherical tokamak. A strong transition was observed in the heating and plasma current ramp-up. The initial bulk electron heating regime exhibits T ebulk ~ 140 eV and no hard x-ray (HXR) emission with a low I p of ~15 kA; it abruptly transitions to a regime that exhibits a low T ebulk of ~10 eV and a strong HXR emission with a high I p of ~50 kA. This behavior is distinctly different from that observed in previous fundamental ECRH experiments. The mechanism of the heating and current drive transition are investigated considering wave power absorption and plasma power balance. The results indicate that the transition is caused by the favorable heating of tail electrons where the RF power absorption at the 2nd harmonic increases nearly linearly with T etail , while the power transfer from the tail electrons to the bulk electrons decreases with 1/T etail 0.5 . This causes a rapid transition to a state with high T etail while reducing T ebulk towards colder ion temperature. The understanding of the transition mechanism helps to consider plasma current start-up using 2nd harmonic ECRH for tokamak reactors such as JT-60 SA and ITER.

QUEST↗
DOE OSTI2022

Ion thermal transport in the H-mode edge transport barrier on DIII-D

The power balance ion heat flux in the pedestal region on DIII-D increases and becomes increasingly anomalous (above conventional neoclassical) in experiments with higher temperature and lower density pedestals where the ion collisionality ($v^*_i$) is lowered toward values expected on ITER. Direct measurements of the main-ion temperature are shown to be essential on DIII-D when calculating the ion heat flux due to differences between the temperature of $D^+$ and the more commonly measured $C^{6+}$ impurity ions approaching the separatrix. Neoclassical transport calculations from NEO and non-linear gyrokinetic calculations using CGYRO are consistent with these observations and show that while neoclassical transport plays an important role, the turbulent ion heat flux due to ion scale electrostatic turbulence is significant and can contribute similar or larger ion heat fluxes at lower collisionality. Beam emission spectroscopy and Doppler backscattering measurements in the steep gradient region of the H-mode pedestal reveal increased broadband, long-wavelength ion scale fluctuations for the low $v^*_i$ discharges at the radius where the non-linear CGYRO simulations were run. Taken together, increased fluctuations, power balance calculations, and gyrokinetic simulations show that the above neoclassical ion heat fluxes, including the increases at lower $v^*_i$, are likely due to weakly suppressed ion scale electrostatic turbulence. These new results are based on world first inferred ion and electron heat fluxes in the pedestal region of deuterium plasmas using direct measurements of the deuterium temperature for power balance across ion collisionalities covering an order of magnitude from high $v^*_i$ values of 1.3 down to ITER relevant $v^*_i$ ~0.1.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2023

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas streams. However, previous simulations have shown that acid gases (H 2 O, NO 2 , and SO 2 ) react with the hydroxyl on the BDC linkers to form protonated acid gases as a potential degradation mechanism. Herein, gas-phase computational approaches were used to identify the formation energies of these secondary protonated acid gases across multiple BDC linker molecules. Formation energies for secondary protonated acid gases were evaluated using both density functional theory (DFT) and correlated wave function methods for varying BDC–gas reaction mechanisms. Upon validation of DFT to reproduce wave function calculation results, rotated conformational linkers and chemically functionalized BDC linkers with -OH, -NH 2 , and -SH were investigated. Furthermore, the calculations show that the rotational conformation affects the molecule stability. Double-functionalized BDC linkers, where two functional groups are substituted onto BDC, showed varied reaction energies depending on whether the functional groups donate or withdraw electrons from the aromatic system. Based on these results, BDC linker design must balance adsorption performance with degradation via linker dehydrogenation for the design of stable MOFs for acid gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Three rate-determining protein roles in photosynthetic O 2 -evolution addressed by time-resolved experiments on genetically modified photosystems

Light-driven water splitting by plants, algae and cyanobacteria is pivotal for global bioenergetics and biomass formation. A manganese cluster bound to the photosystem II proteins catalyzes the complex reaction at high rate, but the rate-determining factors are insufficiently understood. Here we trace the oxygen-evolution transition by time-resolved polarography and infrared spectroscopy for cyanobacterial photosystems genetically modified at two strategic sites, complemented by computational chemistry. Our results highlight three rate-determining roles of the protein environment of the metal cluster: acceleration of proton-coupled electron transfer, acceleration of substrate-water insertion after O 2 -formation, and balancing of rate-determining enthalpic and entropic contributions. Whereas in general the substrate-water insertion step may be unresolvable in time-resolved experiments, here it likely becomes traceable because of deceleration by genetic modification. Our results may stimulate new time-resolved experiments on substrate-water insertion in photosynthesis, clarification of enthalpy-entropy compensation in enzyme catalysis, and knowledge-guided development of inorganic catalyst materials.

Bioenergetics↗
DOE OSTI2021

Heat pulse propagation and anomalous electron heat transport measurements on the optimized stellarator W7-X

The optimized stellarator Wendelstein 7-X (W7-X) is designed to have an approximately quasi-isodynamic magnetic configuration with reduced neoclassical transport in comparison to a classical stellarator, and turbulent transport is expected to be a significant source of anomalous heat transport across the plasma minor radius. The ion temperature gradient driven mode and the trapped electron mode (TEM) are thought to be responsible for the ion-scale turbulence in W7-X plasmas with volume averaged pressure below 1%. In this work, the electron temperature gradient driven turbulence is shown to be a good candidate for the explanation of the observed electron heat flux, in the inner plasma region where the density gradient is weak (in the outer region, a relatively stronger density gradient would drive additional TEM turbulence). Further, the experimental electron heat transport measured during electron cyclotron resonant heating power and plasma density scans is compared to neoclassical predictions, and the stiffness in the electron heat transport measured during transient transport experiments is presented in three common magnetic configurations of W7-X. In low-(β) plasma discharges, the stiffness in the electron heat flux, quantified by the ratio of the heat pulse to power balance diffusivity, ${\chi }_{\mathrm{e}}^{\mathrm{H}\mathrm{P}}/{\chi }_{\mathrm{e}}^{\mathrm{P}\mathrm{B}}$, is measured to be less than 2, and trend downwards with increasing collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1970

A miniature 1/4-inch diameter 24-pin plug and receptacle

Miniature plug and receptacle, which eliminates the need for permanent fixed leads, is used on wind-tunnel force balances, in the interface connections of microelectronic modular assemblies, and in electric and electronic systems where subsystems must be removed or interchanged.

Phelps, W. R.↗
NASA NTRS1976

Pulsar extinction

The radiation properties of pulsars are reinvestigated in the context of the 'PCFB' model, according to which the radiation originates at the polar caps and the magnetic-field lines change from a closed to an open configuration at the 'force-balance' or 'corotation' radius. Major attention is given to the condition for electron-positron pair creation, which leads, in turn, to an extinction condition whereby any pulsar will cease to be a radio emitter after its period has increased beyond a certain value. This extinction condition is derived on the basis of a model where the magnetic field is the same as that of a point dipole located at the center of the star; effects of dipole distortion are also considered. A comparison of the results with observational data shows that most pulsars satisfy or nearly satisfy the pair-creation condition for undistorted dipoles and seem to satisfy the extinction condition. It is noted that pulsars which should be extinguished according to the undistorted-dipole model need not be if the magnetic field is sufficiently distorted at the polar caps.

Sturrock, P. A.↗
NASA NTRS2000

Ionization Properties of Molecules Commonly Used for Plasma Processing of Semi-Conductors

Two types of processes are involved in plasma processing of semi-conductors. They are: plasma etching or cleaning and plasma deposition of the semi-conducting materials. For plasma etching of semi-conductors mostly halogen containing gases are used as additives to gases such as O2 and N2. For plasma deposition gases such as C2H2, SiH4, Si2H6 have been tested in the past. For an optimal performance of a reactor it is important to model the plasma. In this modeling effort electron impact excitation and ionization cross sections play a central role. For ionization balance calculations values of ionization cross sections are needed. Ion molecule reactions determine the ultimate composition of the plasma. Recently it has been discovered that the by products of many of these plasmas are per fluro hydrocarbons (PFCs) which are highly infrared absorbing species and have long life times in the atmosphere. They cause global warming. A lot of research is being pursued at the present time to find alternative molecules which do not produce global warming gases as the and product of the plasma processing reactor. There is also interest in the ionization and dissociative ionization properties of these molecules from the point view of the plasma abatement of the pollutant gases at the exhaust of the semi-conductor processing reactors. At the conference ionization and dissociative ionization properties of some of these molecules will be presented.

Srivastava, S. K.↗
NASA NTRS2001

Perspectives: Black Holes

When asked to discuss Cyg XR-1, E. E. Salpeter once concluded, 'A black hole in Cyg X(R)-1 is the most conservative hypothesis.' Recent observations now make it likely that a black hole in Cyg XR-1 is the only hypothesis tenable. Chandrasekhar first showed that compact stars - those with the inward force of gravity on their outer layers balanced by the pressure generated by the Pauli exclusion principle acting on its electrons (in white dwarfs) or nucleons (in neutron stars) - have a maximum mass. Equilibrium is achieved at a minimum of the total energy of the star, which is the sum of the positive Fermi energy and the negative gravitational energy. The maximum mass attainable in equilibrium is found by setting E = 0: M(max) = 1.5 M(Sun). If the mass of the star is larger than this, then E can be decreased without bound by decreasing the star's radius and increasing its (negative) gravitational energy. No equilibrium value of the radius exist, and general relativity predicts that gravitational collapse to a point occurs. This point singularity is a black hole.

Dolan, Joseph F.↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale interplay of native point defects near Sr-deficient SrxTiO 3 /SrTiO 3 interfaces

SrTiO 3 has many applications involving interfaces with other materials, but defects that affect the properties of SrTiO 3 films can also play a significant role at its heterointerfaces and even at junctions with nonstoichiometric SrTiO 3 . Depth-resolved cathodoluminescence spectroscopy (DRCLS) combined with systematic cation Sr content reduction in SrxTiO 3 ultrathin films grown on SrTiO 3 showed an interplay of native point defects and electronic structure within the Sr-deficient film and how interplay extends tens of nanometers into the substrate below. Understanding how defects form and affect interface electronic structure during epitaxial growth is central to improving complex oxide devices. Controlling the balance of oxygen vacancy defects with strontium vacancies and other acceptor-like defects can improve control over free carrier densities. Likewise, control over nanoscale defect charge distributions can advance new device features such as two-dimensional hole gases and the performance of existing devices such as ferroelectric tunnel junctions. This study shows how DRCLS directly measures the relative densities and spatial distributions of multiple native defects within and extending away from nanoscale SrxTiO 3 /SrTiO 3 junctions and how their interplay varies with controlled epitaxial growth. In turn, these growth-dependent defect variations can help guide SrTiO 3 epitaxial growth with other complex oxides.

36 MATERIALS SCIENCE↗
NASA NTRS1982

A global view of F-region electron density and temperature at solar maximum

It is pointed out that the thermal structure of the ionosphere represents a quasi-static balance between a variety of heat sources and sinks which vary spatially and temporally on a wide range of time scales. The present investigation has the objective to present selected early results from the Dynamics Explorer-2 (DE-2) Langmuir probe instrument and to make an initial evaluation of how the thermal structure of the ionosphere at solar maximum differs from that observed at solar minimum. Bowen et al. (1964) and Brace and Reddy (1965) devised early empirical models of the F region electron temperature (Te), based on satellite Langmuir probe measurements at low levels of solar activity. The global structure of Te and the electron density (Ne) obtained in the current investigation is not very different from that reported by Brace and Reddy. The primary difference at solar maximum is that Ne is everywhere much higher, but Te differs only in detail.

Brace, L. H.↗
DOE OSTI2025

Oxidation and recharge of reactive structural Fe( II ) in titanomagnetite (Fe 3− x Ti x O 4 ) nanoparticles

Mixed-valent iron oxide minerals, such as magnetite (Fe(II)(Fe(III)) 2 O 4 ), are an important source of solid-state ferrous iron (Fe(II)) that can impact the speciation and transport of electron accepting contaminants in the Earth’s subsurface, such as radioactive pertechnetate ( 99 Tc(VII)O 4 − ). However, when oxidizing conditions are encountered, structural Fe(II) at the mineral surface is consumed yielding a maghemite (γ-Fe(III) 2 O 3 )-like layer that limits further electron transfer. This oxidized surface layer can be recharged back to the original Fe(II)/(III) ratio by re-exposure to reducing conditions, i.e., aqueous solutions containing Fe 2+ . However, for substituted magnetite (Fe 3−x M x O 4 , M = transition metal cation), the extent of this redox recyclability is unclear. Here, we examine oxidation and recharge for titanomagnetite (Fe 3−x Ti x O 4 ) nanoparticles, where the Fe(II)/Fe(III) ratio varies by the amount of Fe(II) required to charge balance the titanium (Ti(IV)) substituted into the structure. The nanoparticles were synthesized by aqueous precipitation from a solution containing ferrous, ferric and titanium chloride at room temperature. Transmission electron microscopy combined with electron energy loss spectroscopy revealed that rapid precipitation formed core–shell-like nanoparticles consisting of a hyperstoichiometric magnetite core, with Ti(IV) and charge balancing Fe(II) enriched at the surface. This surface enrichment made Fe(II) more available for electron transfer reactions with redox active solution species. Examination of oxidation by H 2 O 2 followed by recharge with aqueous Fe 2+ indicates recyclability of reducing equivalents in the nanoparticles, yielding a core recrystallized to stoichiometric magnetite and a shell bearing excess Fe(II) to charge balance the substituted Ti(IV). The recharged particles are shown to have restored redox reactivity with 99 Tc(VII)O 4 − resulting in reduction to 99 Tc(IV)O 2 and oxidation of the structural Fe(II) to Fe(III).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Magnetic suspension system for an Annular Momentum Control Device (AMCD)

A technique to control a rim suspended in a magnetic field was developed. A complete system was developed, incorporating a support structure, magnetic actuators, a rim drive mechanism, an emergency fail-safe system, servo control system, and control electronics. Open loop and closed loop response of the system at zero speed and at 500 revolutions per minute (r/min) of the rim was obtained and analyzed. The rim was then dynamically balanced and a rim speed of 725 r/min was achieved. An analog simulation of the hardware was developed and tested with the actual control electronics connected to the analog computer. The system under development is stable at rim speeds below 700 r/min. Test results indicate that the rim under test is not rigid. The rim has a warp and a number of binding modes which prevented achievement of higher speeds. Further development efforts are required to achieve higher rim speeds.

Source record↗