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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Angular distributions of surface produced H{sup −} ions for reflection and desorption processes

A numerical simulation code, Atomic Collision in Amorphous Target, has been run to clarify the effects due to the incident angle of hydrogen flux onto surface collision cascade in the subsurface region of a Cs covered Mo plasma grid. The code has taken into account the threshold energy for negative hydrogen (H{sup −}) ions to leave the surface. This modification has caused the shift of energy distribution functions of H{sup −} from that of hydrogen atoms leaving the surface. The results have shown that large incident angle of hydrogen particle tilt the angular distribution of reflection component, while it caused a small effect onto the angular distribution of desorption component. The reflection coefficient has increased, while the desorption yield has decreased for increased angle of incidence measured from the surface normal.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

Energy management of three-dimensional minimum-time intercept

A real-time computer algorithm to control and optimize aircraft flight profiles is described and applied to a three-dimensional minimum-time intercept mission. The proposed scheme has roots in two well known techniques: singular perturbations and neighboring-optimal guidance. Use of singular-perturbation ideas is made in terms of the assumed trajectory-family structure. A heading/energy family of prestored point-mass-model state-Euler solutions is used as the baseline in this scheme. The next step is to generate a near-optimal guidance law that will transfer the aircraft to the vicinity of this reference family. The control commands fed to the autopilot (bank angle and load factor) consist of the reference controls plus correction terms which are linear combinations of the altitude and path-angle deviations from reference values, weighted by a set of precalculated gains. In this respect the proposed scheme resembles neighboring-optimal guidance. However, in contrast to the neighboring-optimal guidance scheme, the reference control and state variables as well as the feedback gains are stored as functions of energy and heading in the present approach. Some numerical results comparing open-loop optimal and approximate feedback solutions are presented.

Kelley, H. J.↗
DOE OSTI2013

Effect of the annular region on the performance of a cylindrical Hall plasma thruster

Performance characteristics of a cylindrical Hall thruster depending on the depth of the annular region (L{sub a}) in front of the anode were investigated. The effect of the annular region was examined by operating thrusters corresponding to four different values of L{sub a} (0, 4, 6, and 10 mm) and a fixed length of the cylindrical region (25 mm). Various measurements such as electron and ion currents, thrust, anode efficiency, current and propellant utilizations, and ion energy distribution functions were performed. Such measurements lead to an interpretation that (1) a considerable potential difference may exist between the anode and the ionization region, which is presumably located near the end of the annular region where magnetic field lines converge; (2) this potential difference increases with respect to increasing L{sub a}; and (3) the presence of the annular region near the anode reduces the specific impulse and anode efficiency for the examined thrusters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Azimuthal inhomogeneity of turbulence structure and its impact on intermittent particle transport in linear magnetized plasmas

Fluctuation component in the turbulence regime is found to be azimuthally localized at a phase of the global coherent modes in a linear magnetized plasma PANTA. Spatial distribution of squared bicoherence is given in the azimuthal cross section as an indicator of nonlinear energy transfer function from the global coherent mode to the turbulence. Squared bicoherence is strong at a phase where the turbulence amplitude is large. As a result of the turbulence localization, time evolution of radial particle flux becomes bursty. Statistical features such as skewness and kurtosis are strongly modified by the localized turbulence component, although contribution to mean particle flux profile is small.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Screening of a charged dust particle within a nonlocal charging theory

We study the influence of the nonlocality of the electron energy distribution function on the dust particle charge screening in a two-component plasma of various inert gases and nitrogen at atmospheric pressure. For our analytical and numerical calculations, we have chosen the point sink model in the diffusion-drift approximation, which, in addition to the bulk production and loss of electrons and ions, also includes the heterogeneous processes of their absorption by a dust particle. We have established that the dust particle potential distribution in the problem under consideration is a superposition of three Debye exponentials with three different screening constants. The first constant practically coincides with the inverse Debye length. The second constant is determined by the inverse length travelled by the electrons and ions in the ambipolar diffusion process in the characteristic recombination time. The third constant coincides with the inverse characteristic distance of electron energy transfer through heat conduction in the characteristic time of electron energy establishment in the processes of heating by a beam of fast electrons and energy losses in elastic and inelastic collisions. We compare our numerical calculations of the screening constants with the analytical estimates obtained in the ambipolar diffusion approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Bell inequalities in 2-2 scattering

We consider Bell inequalities in 2-2 scattering of photons, gravitons, fermions, and pions. We choose measurement settings that give maximum Bell violation for maximally entangled states and calculate the relevant Bell inequalities for these processes. For photon scattering at low energies, quantum electrodynamics exhibits Bell violation for all scattering angles except for a small transverse region. This leads to a fine-tuning problem. Incorporating a light axion/axionlike particle removes the fine-tuning problem and constrains the axion-coupling–axion-mass parameters. Allowing for graviton exchange and demanding Bell violation in photon scattering, we find that the weak-gravity conjecture is satisfied. Quantum gravity effects on axion coupling is discussed. For 2-2 graviton scattering, we find that CEMZ bounds allow for, at most, small Bell violations. Restriction on the Weinberg angle is found by demanding Bell violation in Bhabha scattering. We use recent $S$-matrix bootstrap data for pions and photons to study the Bell parameter in the space of allowed $S$-matrices. In the photon case, we study the Bell parameters as a function of energy and find support for the effective field theory observations. We discuss Bell parameter for pion $S$-matrices, which are qutrits. For pions, we find that there is a minimization of a suitable Bell parameter for $S$-matrices which exhibit Regge behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

TTT in CFT: Trace identities and the conformal anomaly effective action

Stress-energy correlation functions in a general Conformal Field Theory (CFT) in four dimensions are described in a fully covariant approach, as metric variations of the quantum effective action in an arbitrary curved space background field. All Conservation, Trace and Conformal Ward Identities (CWIs), including contact terms, are completely fixed in this covariant approach. The Trace and CWIs are anomalous. Their anomalous contributions may be computed unambiguously by metric variation of the exact 1PI quantum effective action determined by the conformal anomaly of $\langle$T μν $\rangle$ in d = 4 curved space. This action implies the existence of massless propagator poles in three and higher point correlators of T μν The metric variations of the anomaly effective action in its local form in terms of a scalar conformalon field are carried out explicitly for the case of the correlator of three CFT stress-energy tensors, and the result is shown to coincide with the algebraic reconstruction of $\langle$TTT$\rangle$ from its transverse, tracefree parts, determined independently by the solution of the CWIs in d dimensional flat space in the momentum representation. Lastly, this demonstrates that the specific analytic structure and massless poles predicted by the general curved space anomaly effective action are in fact a necessary feature of the exact solution of the anomalous CWIs in any d= 4 CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Numerical simulations used for a validity check on the laser induced photo-detachment diagnostic method in electronegative plasmas

Laser photo-detachment is used as a method to measure or determine the negative ion density and temperature in electronegative plasmas. In essence, the method consists of producing an electropositive channel (negative ion free region) via pulsed laser photo-detachment within an electronegative plasma bulk. Electrostatic probes placed in this channel measure the change in the electron density. A second pulse might be used to track the negative ion recovery. From this, the negative ion density and temperature can be determined. We study the formation and relaxation of the electropositive channel via a two-dimensional Particle-In-Cell/Mote Carlo collision model. The simulation is mainly carried out in a Hydrogen plasma with an electronegativity of α = 1, with a parametric study for α up to 20. The temporal and spatial evolution of the plasma potential and the electron densities shows the formation of a double layer (DL) confining the photo-detached electrons within the electropositive channel. This DL evolves into two fronts that move in the opposite directions inside and outside of the laser spot region. As a consequence, within the laser spot region, the background and photo-detached electron energy distribution function relaxes/thermalizes via collisionless effects such as Fermi acceleration and Landau damping. Moreover, the simulations show that collisional effects and the DL electric field strength might play a non-negligible role in the negative ion recovery within the laser spot region, leading to a two-temperature negative ion distribution. The latter result might have important effects in the determination of the negative ion density and temperature from laser photo detachment diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

A first-principles density functional theory study of the electronic structural and thermodynamic properties of M2ZrO3 and M2CO3 (M=Na, K) and their capabilities for CO2 capture

Alkali metal zirconates could be used as solid sorbents for CO{sub 2} capture. The structural, electronic, and phonon properties of Na{sub 2}ZrO{sub 3}, K{sub 2}ZrO{sub 3}, Na{sub 2}CO{sub 3}, and K{sub 2}CO{sub 3} are investigated by combining the density functional theory with lattice phonon dynamics. The thermodynamics of CO{sub 2} absorption/desorption reactions of these two zirconates are analyzed. The calculated results show that their optimized structures are in a good agreement with experimental measurements. The calculated band gaps are 4.339 eV (indirect), 3.641 eV (direct), 3.935 eV (indirect), and 3.697 eV (direct) for Na{sub 2}ZrO{sub 3}, K{sub 2}ZrO{sub 3}, Na{sub 2}CO{sub 3}, and K{sub 2}CO{sub 3}, respectively.The calculated phonon dispersions and phonon density of states for M{sub 2}ZrO{sub 3} and M{sub 2}CO{sub 3} (M = K, Na, Li) revealed that from K to Na to Li, their frequency peaks are shifted to high frequencies due to the molecular weight decreased from K to Li. From the calculated reaction heats and relationships of free energy change versus temperatures and CO{sub 2} pressures of the M{sub 2}ZrO{sub 3} (M = K, Na, Li) reacting with CO{sub 2}, we found that the performance of Na{sub 2}ZrO{sub 3} capturing CO{sub 2} is similar to that of Li{sub 2}ZrO{sub 3} and is better than that of K{sub 2}ZrO{sub 3}. Therefore, Na{sub 2}ZrO{sub 3} and Li{sub 2}ZrO{sub 3} are good candidates of high temperature CO{sub 2} sorbents and could be used for post combustion CO{sub 2} capture technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Layer specific optical band gap measurement at nanoscale in MoS{sub 2} and ReS{sub 2} van der Waals compounds by high resolution electron energy loss spectroscopy

Layer specific direct measurement of optical band gaps of two important van der Waals compounds, MoS{sub 2} and ReS{sub 2}, is performed at nanoscale by high resolution electron energy loss spectroscopy. For monolayer MoS{sub 2}, the twin excitons (1.8 and 1.95 eV) originating at the K point of the Brillouin zone are observed. An indirect band gap of 1.27 eV is obtained from the multilayer regions. Indirect to direct band gap crossover is observed which is consistent with the previously reported strong photoluminescence from the monolayer MoS{sub 2}. For ReS{sub 2}, the band gap is direct, and a value of 1.52 and 1.42 eV is obtained for the monolayer and multilayer, respectively. The energy loss function is dominated by features due to high density of states at both the valence and conduction band edges, and the difference in analyzing band gap with respect to ZnO is highlighted. Crystalline 1T ReS{sub 2} forms two dimensional chains like superstructure due to the clustering between four Re atoms. The results demonstrate the power of HREELS technique as a nanoscale optical absorption spectroscopy tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electron cyclotron resonance heating by magnetic filter field in a negative hydrogen ion source

The influence of magnetic filter field on plasma properties in the heating region has been investigated in a planar-type inductively coupled radio-frequency (RF) H{sup −} ion source. Besides filtering high energy electrons near the extraction region, the magnetic filter field is clearly observed to increase the electron temperature in the heating region at low pressure discharge. With increasing the operating pressure, enhancement of electron temperature in the heating region is reduced. The possibility of electron cyclotron resonance (ECR) heating in the heating region due to stray magnetic field generated by a filter magnet located at the extraction region is examined. It is found that ECR heating by RF wave field in the discharge region, where the strength of an axial magnetic field is approximately ∼4.8 G, can effectively heat low energy electrons. Depletion of low energy electrons in the electron energy distribution function measured at the heating region supports the occurrence of ECR heating. The present study suggests that addition of axial magnetic field as small as several G by an external electromagnet or permanent magnets can greatly increase the generation of highly ro-vibrationally excited hydrogen molecules in the heating region, thus improving the performance of H{sup −} ion generation in volume-produced negative hydrogen ion sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic applications: a first-principles DFT study

Strontium zirconium sulfide (SrZrS 3 ) has garnered significant attention for photovoltaic (PV) applications due to its excellent optoelectronic properties, high chemical and moisture stability, and non-toxicity. However, the bandgaps of both the α- and β-phases lie outside the optimum ranges for both single-junction solar cells (SJSCs) and tandem solar cells (TSCs), thereby limiting their applications in PV technologies. In this study, we employed hybrid density functional theory to engineer the band gaps of α- and β-SrZrS 3 through substitutional doping. We considered three dopants (Hf, Sn, and Ti) at the Zr site of SrZrS 3 with varying doping concentrations and investigated their effects on the structural, electronic, and optical properties of the materials. We found that Sn and Ti doping effectively lowers the band gaps of both α- and β-SrZrS 3 , whereas Hf doping increases them. For x values up to 0.25, the band gaps of the α-SrZr 1−x Sn x S 3 and α-SrZr 1−x Ti x S 3 are within the optimum range for SJSCs, and those of β-SrZr 1−x Sn x S 3 and β-SrZr 1−x Ti x S 3 lie within the optimum range for Si/perovskite as well as perovskite/perovskite TSCs. The three dopants exhibited significant effects on the optical properties of both α- and β-SrZrS 3 , including the absorption coefficient, energy-loss functions, reflectivity, and refractivity spectra. Thermodynamic stability analysis revealed that for both phases, SrZr 1−x Hf x S 3 can be synthesized via exothermic processes, whereas the formation of SrZr 1−x Ti x S 3 and SrZr1−xSn x S 3 is endothermic and hence, not thermodynamically favorable. Further analysis showed that SrZr 1−x Ti x S 3 in both α- and β-phases are stable under thermodynamic equilibrium conditions, whereas SrZr 1−x Sn x S 3 is prone to dissociation into ternary phases (SrZrS 3 and SrSnS 3 ), especially at higher doping concentrations. These results show that Ti doping is effective in tuning the band gaps of α- and β-SrZrS 3 toward the optimal values for PV applications.

14 SOLAR ENERGY↗
DOE OSTI2015

SIMULTANEOUS ESTIMATION OF PHOTOMETRIC REDSHIFTS AND SED PARAMETERS: IMPROVED TECHNIQUES AND A REALISTIC ERROR BUDGET

We seek to improve the accuracy of joint galaxy photometric redshift estimation and spectral energy distribution (SED) fitting. By simulating different sources of uncorrected systematic errors, we demonstrate that if the uncertainties in the photometric redshifts are estimated correctly, so are those on the other SED fitting parameters, such as stellar mass, stellar age, and dust reddening. Furthermore, we find that if the redshift uncertainties are over(under)-estimated, the uncertainties in SED parameters tend to be over(under)-estimated by similar amounts. These results hold even in the presence of severe systematics and provide, for the first time, a mechanism to validate the uncertainties on these parameters via comparison with spectroscopic redshifts. We propose a new technique (annealing) to re-calibrate the joint uncertainties in the photo-z and SED fitting parameters without compromising the performance of the SED fitting + photo-z estimation. This procedure provides a consistent estimation of the multi-dimensional probability distribution function in SED fitting + z parameter space, including all correlations. While the performance of joint SED fitting and photo-z estimation might be hindered by template incompleteness, we demonstrate that the latter is “flagged” by a large fraction of outliers in redshift, and that significant improvements can be achieved by using flexible stellar populations synthesis models and more realistic star formation histories. In all cases, we find that the median stellar age is better recovered than the time elapsed from the onset of star formation. Finally, we show that using a photometric redshift code such as EAZY to obtain redshift probability distributions that are then used as priors for SED fitting codes leads to only a modest bias in the SED fitting parameters and is thus a viable alternative to the simultaneous estimation of SED parameters and photometric redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Unsupervised and Supervised Learning over the Energy Landscape for Protein Decoy Selection

The energy landscape that organizes microstates of a molecular system and governs the underlying molecular dynamics exposes the relationship between molecular form/structure, changes to form, and biological activity or function in the cell. However, several challenges stand in the way of leveraging energy landscapes for relating structure and structural dynamics to function. Energy landscapes are high-dimensional, multi-modal, and often overly-rugged. Deep wells or basins in them do not always correspond to stable structural states but are instead the result of inherent inaccuracies in semi-empirical molecular energy functions. Due to these challenges, energetics is typically ignored in computational approaches addressing long-standing central questions in computational biology, such as protein decoy selection. In the latter, the goal is to determine over a possibly large number of computationally-generated three-dimensional structures of a protein those structures that are biologically-active/native. In recent work, we have recast our attention on the protein energy landscape and its role in helping us to advance decoy selection. Here, we summarize some of our successes so far in this direction via unsupervised learning. More importantly, we further advance the argument that the energy landscape holds valuable information to aid and advance the state of protein decoy selection via novel machine learning methodologies that leverage supervised learning. Our focus in this article is on decoy selection for the purpose of a rigorous, quantitative evaluation of how leveraging protein energy landscapes advances an important problem in protein modeling. However, the ideas and concepts presented here are generally useful to make discoveries in studies aiming to relate molecular structure and structural dynamics to function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot

We study the effect of an external electric field on an exciton bound to an ionized donor (D{sup +}, X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D{sup +}, X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E{sub 0} − αf{sup 2}) using the energy without electric field E{sub 0} and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D{sup +}, X) varies proportionally to R{sup 3.5} and follows an ordering α{sub D{sup 0}}<α{sub X}<α{sub (D{sup +},X)}. The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Flush-mounted probe diagnostics for argon glow discharge plasma

A comparison is made between plasma parameters measured by a flush-mounted probe (FP) and a cylindrical probe (CP) in argon glow discharge plasma. Parameters compared include the space potential, the plasma density, and the effective electron temperature. It is found that the ion density determined by the FP agrees well with the electron density determined by the CP in the quasi-neutral plasma to better than 10%. Moreover, the space potential and effective electron temperature calculated from electron energy distribution function measured by the FP is consistent with that measured by the CP over the operated discharge current and pressure ranges. These results present the FP can be used as a reliable diagnostic tool in the stable laboratory plasma and also be anticipated to be applied in other complicated plasmas, such as tokamaks, the region of boundary-layer, and so on.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

On the study of threshold intensity dependence on the gain and loss processes in laser induced spark ignition of molecular hydrogen

In the present work, a numerical analysis is performed to investigate the comparative contribution of the mechanisms responsible for electron gain and losses in laser spark ignition and plasma formation of H{sub 2}. The analysis considered H{sub 2} over pressure range 150 -3000 torr irradiated by a Nd:YAG laser radiation at wavelengths 1064 and 532 nm with pulse length 5.5 ns. The study based on a modified electron cascade model by one of the authors which solves numerically the time dependent Boltzmann equation as well as a set of rate equations that describe the rate of change of the excited states population. The model includes most of the physical processes that might take place during the interaction. Computations of The threshold intensity are performed for the combined and separate contribution of each of the gain and loss processes. Reasonable agreement with the measured values over the tested pressure range is obtained only for the case of the combined contribution. Basing on the calculation of the electron energy distribution function, the determined relations of the time evolution of the electrons density for selected values of the tested gas pressure region revealed that photo-ionization of the excited states could determine the time of electron generation and hence spark ignition. Collisional ionization contributes to this phenomenon only at the high pressure regime. Loss processes due to electron diffusion, vibrational excitation are found to have significant effect over examined pressure values for the two applied laser wavelengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Photon-odderon interference in exclusive χ c charmonium production at the Electron-Ion Collider

Exclusive C = + 1 scalar, axial-vector, and tensor quarkonium production in high-energy electron-proton scattering requires a C -odd t -channel exchange of a photon or a three-gluon ladder. We derive the expressions for the corresponding amplitudes. The relative phase of the photon vs three-gluon exchange amplitudes is determined by the sign of the light-front matrix element of the eikonal color current operator d a b c J + a J + b J + c at moderate x , and is not affected by small- x QCD evolution. Model calculations predict constructive interference, which is particularly strong for momentum transfer | t | ∼ 1 GeV 2 where the cross section for χ c J production exceeds that for pure photon exchange by up to a factor of 4. Exclusive χ c J electroproduction at the high luminosity Electron-Ion Collider occurs with well measurable rates and measurements of these processes should find evidence for the perturbative odderon exchange. We also compute the total electroproduction cross section as a function of energy and provide first estimates of the number of χ c J events per month at the Electron-Ion Collider design luminosity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗