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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Optimization of plasma parameters with magnetic filter field and pressure to maximize H{sup −} ion density in a negative hydrogen ion source

Transverse magnetic filter field as well as operating pressure is considered to be an important control knob to enhance negative hydrogen ion production via plasma parameter optimization in volume-produced negative hydrogen ion sources. Stronger filter field to reduce electron temperature sufficiently in the extraction region is favorable, but generally known to be limited by electron density drop near the extraction region. In this study, unexpected electron density increase instead of density drop is observed in front of the extraction region when the applied transverse filter field increases monotonically toward the extraction aperture. Measurements of plasma parameters with a movable Langmuir probe indicate that the increased electron density may be caused by low energy electron accumulation in the filter region decreasing perpendicular diffusion coefficients across the increasing filter field. Negative hydrogen ion populations are estimated from the measured profiles of electron temperatures and densities and confirmed to be consistent with laser photo-detachment measurements of the H{sup −} populations for various filter field strengths and pressures. Enhanced H{sup −} population near the extraction region due to the increased low energy electrons in the filter region may be utilized to increase negative hydrogen beam currents by moving the extraction position accordingly. This new finding can be used to design efficient H{sup −} sources with an optimal filtering system by maximizing high energy electron filtering while keeping low energy electrons available in the extraction region.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Unstable density distribution associated with equatorial plasma bubble

In this work, we present a simulation study of equatorial plasma bubble (EPB) in the evening time ionosphere. The fluid simulation is performed with a high grid resolution, enabling us to probe the steepened updrafting density structures inside EPB. Inside the density depletion that eventually evolves as EPB, both density and updraft are functions of space from which the density as implicit function of updraft velocity or the density distribution function is constructed. In the present study, this distribution function and the corresponding probability distribution function are found to evolve from Maxwellian to non-Maxwellian as the initial small depletion grows to EPB. This non-Maxwellian distribution is of a gentle-bump type, in confirmation with the recently reported distribution within EPB from space-borne measurements that offer favorable condition for small scale kinetic instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Electron density and plasma dynamics of a colliding plasma experiment

We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH{sub 2} at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ⋅ 10{sup 15} cm{sup −3} for a single accelerated plasma and a maximum value of ≈2.6 ⋅ 10{sup 16} cm{sup −3} for the plasma collision. Overall a raise of the plasma density by a factor of 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Accurate prediction of a spin-state energy difference is crucial for understanding the spin crossover phenomena and is very challenging for density functional approximations, especially for local and semi-local approximations due to delocalization errors. Here, we investigate the effect of the self-interaction error removal from the local spin density approximation (LSDA) and Perdew–Burke–Ernzerhof generalized gradient approximation on the spin-state gaps of Fe(II) complexes with various ligands using recently developed locally scaled self-interaction correction (LSIC) by Zope et al. [J. Chem. Phys. 151, 214108 (2019)]. The LSIC method is exact for one-electron density, recovers the uniform electron gas limit of the underlying functional, and approaches the well-known Perdew–Zunger self-interaction correction (PZSIC) as a particular case when the scaling factor is set to unity. Our results, when compared with reference diffusion Monte Carlo results, show that the PZSIC method significantly overestimates spin-state gaps favoring low spin states for all ligands and does not improve upon density functional approximations. The perturbative LSIC-LSDA using PZSIC densities significantly improves the gaps with a mean absolute error of 0.51 eV but slightly overcorrects for the stronger CO ligands. Finally, the quasi-self-consistent LSIC-LSDA, such as coupled-cluster single double and perturbative triple [CCSD(T)], gives a correct sign of spin-state gaps for all ligands with a mean absolute error of 0.56 eV, comparable to that of CCSD(T) (0.49 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

We investigate the source of error in the Thomas–Fermi–von Weizsäcker (TFW) density functional relative to Kohn–Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of crystal structures subject to strain and atomic displacements, we find that while the ground state electron density in TFW orbital-free DFT is close to the Kohn–Sham density, the corresponding energy deviates significantly from the Kohn–Sham value. Here, we show that these differences are a consequence of the poor representation of the linear response within the TFW approximation for the electronic kinetic energy, confirming conjectures in the literature. In so doing, we find that the energy computed from a non-self-consistent Kohn–Sham calculation using the TFW electronic ground state density is in very good agreement with that obtained from the fully self-consistent Kohn–Sham solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Highly accurate and constrained density functional obtained with differentiable programming

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain a highly accurate neural network–based exchange and correlation (XC) functional of the electronic density. The functional is optimized using information on both energy and density while exact constraints are enforced through an appropriate neural network architecture. Here we evaluate our model against different families of XC approximations and show that at the meta-GGA level our functional exhibits unprecedented accuracy for both energy and density predictions. For nonempirical functionals, there is a strong linear correlation between energy and density errors. We use this correlation to define an XC functional quality metric that includes both energy and density errors, leading to an improved way to rank different approximations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Propagation of statistical uncertainties in covariant density functional theory: Ground state observables and single-particle properties

Statistical errors in ground state observables and single-particle properties of spherical even-even nuclei and their propagation to the limits of nuclear landscape have been investigated in covariant density functional theory (CDFT) for the first time. Here, we consider only covariant energy density functionals with non-linear density dependency. Statistical errors for binding energies and neutron skins significantly increase on approaching two-neutron drip line. On the contrary, such a trend does not exist for statistical errors in charge radii and two-neutron separation energies. The absolute and relative energies of the single-particle states in the vicinity of the Fermi level are characterized by low statistical errors ($\sigma(e_i)\sim 0.1$ MeV). Statistical errors in the predictions of spin-orbit splittings are rather small. Statistical errors in physical observables are substantially smaller than related systematic uncertainties. As a result, at the present level of the development of theory, theoretical uncertainties at nuclear limits are dominated by systematic ones. Statistical errors in the description of physical observables related to the ground state and single-particle degrees of freedom are typically substantially lower in CDFT as compared with Skyrme density functional theory. The correlations between the model parameters are studied in detail. The parametric correlations are especially pronounced for the $g_2$ and $g_3$ parameters which are responsible for the density dependence of the model. The accounting of this fact potentially allows to reduce the number of free parameters of non-linear meson coupling model from six to five.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

DENSITY-MAGNETIC FIELD CORRELATION IN MAGNETOHYDRODYNAMIC TURBULENCE DRIVEN BY DIFFERENT DRIVING SCHEMES WITH DIFFERENT CORRELATION TIMES

Turbulent motions naturally produce density and magnetic-field fluctuations. Correlation between the two fluctuations is important for interpretation of observations, such as observations of the rotation measure (RM). In this paper, we study the effect of driving schemes on the density-magnetic-field correlation. In particular, we numerically investigate how the correlation time of driving affects the correlation between density and magnetic field. We perform compressible magnetohydrodynamic turbulence simulations at different sonic Mach numbers ( M {sub s} ), using two different driving schemes—a finite-correlated driving and a delta-correlated driving. In the former, the forcing vectors change continuously with a correlation time comparable to the large-eddy turnover time. In the latter, the direction (and amplitude) of driving changes in a very short timescale. The finite-correlated driving results in strong anti-correlation between two fields when the sonic and the Alfvénic Mach numbers are similar to unity (i.e., when M {sub s} ∼ 1 and M {sub A} ∼ 1, respectively). However, the anti-correlation becomes weaker and approaches zero for higher values of M {sub s} or M {sub A}. The delta-correlated driving produces virtually no correlation between two fields when M {sub s} ∼ 1 and M {sub A} ∼ 1, and produces more and more positive correlations as M {sub s} or M {sub A} increases. We conjecture that two competing effects, tendency for achieving balance between the gas and the magnetic pressure and simultaneous compression of fluid and magnetic field, determine the correlation behavior. We also investigate how different driving schemes affect the Probability Density Function of three-dimensional density, dispersion measure, and RM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A Flexible, Redox-Active, Aqueous Electrolyte-Based Asymmetric Supercapacitor with High Energy Density Based on Keratin-Derived Renewable Carbon

This work exploits the advantage of asymmetric configuration over symmetric supercapacitor in designing high energy density flexible devices from two active electrode materials–keratin-based renewable-resource hierarchically porous carbon and hydrous ruthenium oxide (RuO 2 ). Here, the asymmetric device exhibits significantly high capacitance. Conventional estimation of energy storage parameters, however, cannot be applied for devices with a Faradaic energy storage contribution via redox charge transfer mechanism. Therefore, this work applies a precise measurement of pseudocapacitance contribution at various scan rates to correct the device data that reveals effective capacitance of 120 F g –1 with the energy density of 37 W h kg –1 at 776 W kg –1 . It also retains excellent rate capability, >74% at high current density 25 A g –1 . The charge storage activity and device stability can be further enhanced by introducing redox-active electrolytes that improve specific capacitance, but the rate capabilities deteriorate at high current densities. Further, the principle of asymmetric electrode design is applied to fabricate a bending-tolerant, flexible device by depositing active electrode material on wire-shaped current collector followed by coupling those separated with polyvinyl alcohol gel containing redox electrolyte; it yields 36.8 mF cm –1 specific capacitance at a 0.2 mA cm –1 current density.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nutrients strengthen density dependence of per-capita growth and mortality rates in the soil bacterial community

Density dependence in an ecological community has been observed in many macro-organismal ecosystems and is hypothesized to maintain biodiversity but is poorly understood in microbial ecosystems. Here, in this study, we analyze data from an experiment using quantitative stable isotope probing (qSIP) to estimate per-capita growth and mortality rates of bacterial populations in soils from several ecosystems along an elevation gradient which were subject to nutrient addition of either carbon alone (glucose; C) or carbon with nitrogen (glucose + ammonium-sulfate; C + N). Across all ecosystems, we found that higher population densities, quantified by the abundance of genomes per gram of soil, had lower per-capita growth rates in C + N-amended soils. Similarly, bacterial mortality rates in C + N-amended soils increased at a significantly higher rate with increasing population size than mortality rates in control and C-amended soils. In contrast to the hypothesis that density dependence would promote or maintain diversity, we observed significantly lower bacterial diversity in soils with stronger negative density-dependent growth. Here, density dependence was significantly but weakly responsive to nutrients and was not associated with higher bacterial diversity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Understanding limiting factors in thick electrode performance as applied to high energy density Li-ion batteries

We present that increasing electrode thickness, thus increasing the volume ratio of active materials, is one effective method to enable the development of high energy density Li-ion batteries. In this study, an energy density versus power density optimization of LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA)/graphite cell stack was conducted via mathematical modeling. The energy density was found to have a maximum point versus electrode thickness (critical thickness) at given discharging C rates. The physics-based factors that limit the energy/power density of thick electrodes were found to be increased cell polarization and underutilization of active materials. The latter is affected by Li-ion diffusion in active materials and Li-ion depletion in the electrolyte phase. Based on those findings, possible approaches were derived to surmount the limiting factors. Finally, the improvement of the energy–power relationship in an 18,650 cell was used to demonstrate how to optimize the thick electrode parameters in cell engineering.

25 ENERGY STORAGE↗
DOE OSTI2021

Volumetric Density-Equalizing Reference Map with Applications

The density-equalizing map, a technique developed for cartogram creation, has been widely applied to data visualization but only for 2D applications. Here, we propose a novel method called the volumetric density-equalizing reference map (VDERM) for computing density-equalizing map for volumetric domains. Given a prescribed density distribution in a volumetric domain in $\mathbb{R}^3$, the proposed method continuously deforms the domain, with different volume elements enlarged or shrunk according to the density distribution. With the aid of the proposed method, medical and sociological data can be visualized via deformations of 3D objects. The method can also be applied to adaptive remeshing and shape modeling. Furthermore, by exploiting the time-dependent nature of the proposed method, applications to shape morphing can be easily achieved. Experimental results are presented to demonstrate the effectiveness of the proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

The Influence of High Isostatic Pressure on Critical Current Density in C-Doped MgB{sub 2} Wires

This article reports the influence of isostatic pressure (from 0.1 MPa to 1.1 GPa), low annealing temperature of 570 {sup ∘}C, and annealing time for the formation of high-field pinning centers in 2% C-doped MgB{sub 2} wires. Measurements indicate that 1.1 GPa pressure significantly increases the density of high-field pinning centers below 20 K. However, lower pressure (0.6 GPa) slightly increases the density of high-field pinning centers. Increasing the annealing time from 120 to 210 min leads to a reduction of critical temperature (T{sub c}), irreversibility field (B{sub irr}), critical current density (J{sub c}), and upper critical field (B{sub c2}), suggesting that a long annealing time leads to a reduction of high-field pinning center density and the number of connections between superconducting grains. The high pressures and low annealing temperature lead to a high critical current density of 1000 A/mm{sup 2} in 7.2 T and 100 A/mm{sup 2} in 12.5 T at 4.2 K in MgB{sub 2} wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Hidden Pair-Density-Wave Order in Cuprate Superconductors

When the Mott insulating state is suppressed by charge carrier doping, the pseudogap phenomenon emerges, where at the low-temperature limit, superconductivity coexists with some ordered electronic states. Within the framework of the kinetic-energy–driven superconductivity, the nature of the pair-density-wave order in cuprate superconductors is studied by taking into account the pseudogap effect. It is shown that the onset of the pair-density-wave order does not produce an ordered gap, but rather a novel hidden order as a result of the interplay of the charge-density-wave order with superconductivity. As a consequence, this novel hidden pair-density-wave order as a subsidiary order parameter coexists with the charge-density-wave order in the superconducting state, and is absent from the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Sampling Density in Regional Exploration and Environmental Geochemical Studies: A Review

A variety of factors contribute to the proper and efficient evaluation of geochemical programs including sampling medium, sample size and sample fraction, sampling density, digestion procedure, and analytical techniques. Among the aforementioned factors, sampling density is of great importance, affecting project ability to detect anomalous sites, which are either economically viable or environmentally hazardous. It is quite critical to have a sufficient number of samples to delineate geochemical anomalies or baselines and to reveal the relative variations in elemental concentrations in a study area. The resolution of the subsequent maps obtained by sampling greatly depends on sampling density. While a large number of samples may generate redundant data, a small number of samples smooth out the patterns and may completely miss anomalies. This review provides a platform for applied geochemists who desire to design a sampling scheme for a regional geochemical program and do not have the financial resources to perform an orientation survey, which will give them the necessary information for designing, according to project objectives, a cost-effective regional geochemical survey for their study area. It is advisable to integrate during the desktop study all available information, such as geological, structural, geophysical, remote sensing data and topographical data by using different data fusion algorithms to arrive at a sampling density fit-for-purpose of the target area. This in turn facilitates an effective spatial positioning of sample locations. Quantitative analyses of the efficiency of different sampling densities for delineating geochemical patterns have not been well documented, warranting more attention and research.

58 GEOSCIENCES↗
DOE OSTI2024

Improved thermoelectric performance of α- and β- Cu 2 Se through suppression of hole density using extrinsic copper vacancies

Modulating Cu + ion disorder in Cu 2 Se can enable control over the polymorphism and the carrier density leading to enhanced thermoelectric properties for both α- and β-Cu 2 Se. Here we report that the incorporation of Cr 3+ into the Cu 2 Se crystal lattice facilitates the stabilization of α-Cu 2 Se at 300 K leading to a large (~140%) reduction in the carrier density both below and above the phase transition. This is attributed to the reduction in the density of intrinsic copper interstitials (Cu$^{•}_{i}$) within the Cu (2-δ-λ) (Cr$^{··}_{Cu}$)λ(V$^{'}_{Cu}$)δ(Cu$^{π}_{i}$) δ-2λ (h • ) δ-2λ Se crystal lattice. Such optimization of the carrier density led to a large (63%) increase in the thermopower and a drastic (46%) reduction in the total thermal conductivity for both α- and β-Cu 2 Se matrices. Consequently, a significant enhancement of the thermoelectric performance is observed in the entire temperature range from 300 K to 773 K. This results in high average ZT values for both α-Cu 2 Se (ZT ave = 0.60) and β-Cu 2 Se (ZT ave = 0.97), which paves the way for both near room temperature and high temperatures applications. Furthermore, this work provides a new approach to optimize the thermoelectric performance of Cu 2 Se-based materials by leveraging the interaction between mobile intrinsic Cu$^{·}_{i}$ and extrinsic V$^{'}_{Cu}$ to suppress the hole density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗