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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

In this paper, we provide a rigorous proof that the Hartree Fock energy, as a function of the fractional electron number, E(N), is piecewise concave. Moreover, for semi-local density functionals, we show that the piecewise convexity of the E(N) curve, as stated in the literature, is not generally true for all fractions. By an analysis based on exchange-only local density approximation and careful examination of the E(N) curve, we find for some systems, there exists a very small concave region, corresponding to adding a small fraction of electrons to the integer system, while the remaining E(N) curve is convex. Several numerical examples are provided as verification. Although the E(N) curve is not convex everywhere in these systems, the previous conclusions on the consequence of the delocalization error in the commonly used density functional approximations, in particular, the underestimation of ionization potential, and the overestimation of electron affinity, and other related issues, remain unchanged. Finally, this suggests that instead of using the term convexity, a modified and more rigorous description for the delocalization error is that the E(N) curve lies below the straight line segment across the neighboring integer points for these approximate functionals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Zero-cost corrections to influence functional coefficients from bath response functions

Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly generate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the accuracy of this procedure depends on the validity of the high temperature approximation. In this work, an alternative derivation based on the Kubo formalism is provided. This enables the calculation of additional correction terms that increases the range of applicability of the procedure to lower temperatures. Because it is based on the Kubo-transformed correlation function, this approach allows the direct use of correlation functions obtained from methods such as ring-polymer molecular dynamics and centroid molecular dynamics in determining the influence functional coefficients for subsequent system-solvent simulations. The accuracy of the original procedure and the corrected procedure is investigated across a range of parameters. It is interesting that the correction term comes at zero additional cost. Furthermore, it is possible to improve upon the correction using zero-cost physical intuition and heuristics making the method even more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Direct functionalization of C-H bonds by electrophilic anions

Bond formation between two of the most inert molecules, alkanes and [B12X12]2- (X = Cl, Br), is performed in a two step process. Fragmentation of [B12X12]2- in the gas phase generates highly reactive [B12X11]- ions which spontaneously react with alkanes. The reaction mechanism was investigated using tandem mass spectrometry and gas-phase vibrational spectroscopy combined with electronic structure calculations. This effort revealed the unprecedented and counterintuitive electrophilic substitution of a proton in an alkane by a negatively charged ion resulting in a B-C bond formation. The product is a dianionic [B12X11CnH2n+1]2- species, in which H+ is electrostatically bound to the dianion. High flux ion soft-landing was performed to co-deposit [B12X11]- and complex organic molecules (phthalates) in thin layers on surfaces. Molecular structure analysis of the product films revealed that C-H functionalization by [B12X11]- occured in the presence of other more reactive functional groups. This observation demonstrates the utility of highly reactive fragment ions for defined bond formation processes and may pave the way to the use of gas phase ion chemistry for chemical synthesis in the condensed phase.

Warneke, Jonas↗
DOE OSTI2022

A linear surrogate for optimising functions of an orthogonal matrix with applications in wave function theory

The technique of surrogate optimisation is to use a simpler function to approximate a complex function that is time-consuming to evaluate. Here we show that the maximum of a special type of surrogate function f(U)=Tr(AU),UϵO(n) is at A T (AA T ) 1/2 , and that there is one and only one local maximum both in SO(n) and O(n)–SO(n). This function f(U) has been found to be useful in various aspects of electronic structure theory, including proving the Carlson-Keller theorem, and localising orbitals. As one other example, we apply it here to optimise the ground state of molecules using the Generalised Valence Bond wavefunction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

The gamma-ray luminosity function of millisecond pulsars and implications for the GeV excess

It has been proposed that a large population of unresolved millisecond pulsars (MSPs) could potentially account for the excess of GeV-scale gamma-rays observed from the region surrounding the Galactic Center. The viability of this scenario depends critically on the gamma-ray luminosity function of this source population, which determines how many MSPs Fermi should have already detected as resolved point sources. In this paper, we revisit the gamma-ray luminosity function of MSPs, without relying on uncertain distance measurements. Our determination, based on a comparison of models with the observed characteristics of the MSP population, suggests that Fermi should have already detected a significant number of sources associated with such a hypothesized Inner Galaxy population. As a result, we cannot rule out a scenario in which the MSPs residing near the Galactic Center are systematically less luminous than those present in the Galactic Plane or within globular clusters.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Survival function analysis of planet size distribution with Gaia Data Release 2 updates

Applying the survival function analysis to the planet radius distribution of the Kepler confirmed/candidate planets, we have identified two natural divisions of planet radius at 4 Earth radii (R ⊕ ) and 10 R ⊕ . These divisions place constraints on planet formation and interior structure model. The division at 4 R ⊕ separates small exoplanets from large exoplanets above. When combined with the recently discovered radius gap at 2 R ⊕ , it supports the treatment of planets in between 2 and 4 R ⊕ as a separate group, likely water worlds. For planets around solar-type FGK main-sequence stars, we argue that 2 R ⊕ is the separation between water-poor and water-rich planets, and 4 R ⊕ is the separation between gas-poor and gas-rich planets. Here, we confirm the slope of the survival function in between 4 and 10 R ⊕ to be shallower compared to either ends, indicating a relative paucity of planets in between 4 and 10 R ⊕ , namely the sub-Saturnian desert there. We name them transitional planets, as they form a bridge between the gas-poor small planets and gas giants. Accordingly, we propose the following classification scheme: (<2 R ⊕ ) rocky planets, (2–4 R ⊕ ) water worlds, (4–10 R ⊕ ) transitional planets, and (>10 R ⊕ ) gas giants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

How to optimally constrain galaxy assembly bias: supplement projected correlation functions with count-in-cells statistics

Most models for the statistical connection between galaxies and their haloes ignore the possibility that galaxy properties may be correlated with halo properties other than halo mass, a phenomenon known as galaxy assembly bias. And yet, it is known that such correlations can lead to systematic errors in the interpretation of survey data that are analysed using traditional halo occupation models. At present, the degree to which galaxy assembly bias may be present in the real Universe, and the best strategies for constraining it remain uncertain. We study the ability of several observables to constrain galaxy assembly bias from redshift survey data using the decorated halo occupation distribution (dHOD), an empirical model of the galaxy-halo connection that incorporates assembly bias. We cover an expansive set of observables, including the projected two-point correlation function w p ( r p ), the galaxy-galaxy lensing signal &Delta;Σ( r p ), the void probability function VPF( r ), the distributions of counts-in-cylinders P(NCIC), and counts-in-annuli P(NCIA), and the distribution of the ratio of counts in cylinders of different sizes P ( N 2 /N 5 ). We find that despite the frequent use of the combination w p ( r p ) + &Delta;Σ( r p ) in interpreting galaxy data, the count statistics, P ( N CIC ) and P ( N CIA ), are generally more efficient in constraining galaxy assembly bias when combined with w p ( r p ). Constraints based upon w p ( r p ) and &Delta;Σ(rp) share common degeneracy directions in the parameter space, while combinations of r p w p ( r p ) with the count statistics are more complementary. Therefore, we strongly suggest that count statistics should be used to complement the canonical observables in future studies of the galaxy-halo connection.

galaxies: evolution↗
DOE OSTI2020

Co-locality to co-functionality: Eukaryotic gene neighborhoods as a resource for function

Diverging from the classic paradigm of random gene order in eukaryotes, gene proximity can be leveraged to systematically identify functionally related gene neighborhoods in eukaryotes, utilizing techniques pioneered in bacteria. Current methods of identifying gene neighborhoods typically rely on sequence similarity to characterized gene products. However, this approach is not robust for non model organisms like algae, which are evolutionarily distant from well-characterized model organisms. Here, we utilize a comparative genomic approach to identify evolutionarily conserved Proximal Orthologous Gene (POG) pairs conserved across at least two taxonomic classes of green algae. A total of 317 gene neighborhoods were identified. In some cases, gene proximity appears to have been conserved since before the streptophyte-chlorophyte split, 1,000 million years ago. Using functional inferences derived from reconstructed evolutionary relationships, we identified several novel functional clusters. A putative mycosporine-like amino acid (MAA), "sunscreen", neighborhood contains genes similar to either vertebrate or cyanobacterial pathways, suggesting a novel mosaic biosynthetic pathway in green algae. One of two putative arsenic-detoxification neighborhoods includes an organoarsenical transporter (ArsJ), a glyceraldehyde 3-phosphate dehydrogenase-like gene, homologs of which are involved in arsenic detoxification in bacteria, and a novel algal-specific phosphoglycerate kinase-like gene (PGK). Mutants of the ArsJ-like transporter and PGK-like genes in Chlamydomonas reinhardtii were found to be sensitive to arsenate, providing experimental support for the role of these identified neighbors in resistance to arsenate. Potential evolutionary origins of neighborhoods are discussed, and updated annotations for formerly poorly annotated genes are presented, highlighting the potential of this strategy for functional annotation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Polarized Structure Function {sigma}LT from {pi}0 p Electroproduction Data in the Resonance Region at 0.4 GeV2 < Q2 < 1.0 GeV2

The first results on the sigma(LT') structure function in exclusive pi(0)p electroproduction at invariant masses of the final state of 1.5 GeV < W < 1.8 GeV and in the range of photon virtualities 0.4 GeV2 < Q(2) < 1.0 GeV2 were obtained from data on beam spin asymmetries and differential cross sections measured with the CLAS detector at Jefferson Lab. The Legendre moments determined from the sigma(LT') structure function have demonstrated sensitivity to the contributions from the nucleon resonances in the second and third resonance regions. These new data on the beam spin asymmetries in pi(0)p electroproduction extend the opportunities for the extraction of the nucleon resonance electro-excitation amplitudes in the mass range above 1.6 GeV.

Isupov, E. L.↗
DOE OSTI2015

Direct Observation of Quark-Hadron Duality in the Free Neutron {ital F}{sub 2} Structure Function

Using the recently published data from the BONuS(Barely Off-shell Nucleon Structure) experiment at Jefferson Lab, which utilized a spectator tagging technique to extract the inclusive electron-free neutron scattering cross section, we obtain the first direct observation of quark-hadron duality in the neutron F-2 structure function. The data are used to reconstruct the lowest few (N = 2, 4, and 6) moments of F-2 in the three prominent nucleon resonance regions, as well as the moments integrated over the entire resonance region. Comparison with moments computed from global parametrizations of parton distribution functions suggest that quark-hadron duality holds locally for the neutron in the second and third resonance regions down to Q(2) approximate to 1 GeV2, with violations possibly up to 20% observed in the first resonance region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry

In this paper, we examine the efficacy of pion exchange models to simultaneously describe leading neutron electroproduction at HERA and the $\bar{d}-\bar{u}$ flavor asymmetry in the proton. A detailed $\chi^2$ analysis of the ZEUS and H1 cross sections, when combined with constraints on the pion flux from Drell-Yan data, allows regions of applicability of one-pion exchange to be delineated. The analysis disfavors several models of the pion flux used in the literature, and yields an improved extraction of the pion structure function and its uncertainties at parton momentum fractions in the pion of $4 \times 10^{-4} \lesssim x_\pi \lesssim 0.05$ at a scale of $Q^2$=10 GeV$^2$. Also, we provide estimates for leading proton structure functions in upcoming tagged deep-inelastic scattering experiments on the deuteron with forward protons, based on the fit results, at Jefferson Lab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Performance of wave function and Green's function methods for non-equilibrium many-body dynamics

Theoretical descriptions of the non-equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on the truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-body wave function, or (iii) evolution of an effective (downfolded) representation through Green's functions. In this work, we select representative cases of each of the methods and address how these complementary approaches capture the dynamics driven by intense field perturbations to non-equilibrium states. Under strong driving, the systems are characterized by strong entanglement of the single-particle density matrix and natural populations approaching those of a strongly interacting equilibrium system. We generate a representative set of results that are numerically exact and form a basis for a critical comparison of the distinct families of methods. We demonstrate that the compressed formulation based on similarity-transformed Hamiltonians (coupled-cluster approach) is practically exact in weak fields and, hence, weakly or moderately correlated systems. Coupled cluster, however, struggles for strong driving fields, under which the system exhibits strongly correlated behavior, as measured by the von Neumann entropy of the single-particle density matrix. The dynamics predicted by Green's functions in the (widely popular) G W approximation are less accurate, but improve significantly upon the mean-field results in the strongly driven regime. Published by the American Physical Society 2025

Reeves, Cian C. (ORCID:0009000642581845)↗
DOE OSTI2020

Impacts of Voltage-Based Grid Support Functions on Energy Production of PV Customers

This paper presents the impact of inverter grid- support functions (GSFs) on photovoltaic (PV) customer energy production on a real distribution feeder in Oahu, HI. These autonomous GSFs based on local voltage measurements are good alternatives to increase PV hosting capacity. However, these functions can result in PV energy curtailment to the customer, and this study addresses the concerns about the impact of inverter GSFs through detailed quasi-static time series (QSTS) simulations. It proposes four metrics: maximum and average GSF curtailment, average increased generation and average net generation change, to assess the impact of a given control on PV systems located on customer sites. It was found that curtailment of PV production is negligible for customers where peak voltage is within ANSI C84.1 range. A reliable relationship between curtailment and peak customer voltage is demonstrated, suggesting that peak voltage could be used as an indicator of customer curtailment.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Structural, Functional, and Immunogenic Insights on Cu,Zn Superoxide Dismutase Pathogenic Virulence Factors from Neisseria meningitidis and Brucella abortus

ABSTRACT Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen and general pathogenicity factors and are therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomic details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and of SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly, and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes, and suggest general targets for antibacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors of or vaccines against these harmful pathogens. IMPORTANCE By protecting microbes against reactive oxygen insults, SODs aid survival of many bacteria within their hosts. Despite the ubiquity and conservation of these key enzymes, notable species-specific differences relevant to pathogenesis remain undefined. To probe mechanisms that govern the functioning of Neisseria meningitidis and Brucella abortus SODs, we used X-ray structures, enzymology, modeling, and murine infection experiments. We identified virulence determinants common to the two homologs, assembly differences, and a unique metal reservoir within meningococcal SOD that stabilizes the enzyme and may provide a safeguard against copper toxicity. The insights reported here provide a rationale and a basis for SOD-specific drug design and an extension of immunogen design to target two important pathogens that continue to pose global health threats.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗