Calculation of the correlation, relativistic, and QED corrections to the total electron binding energy in atoms and their nuclear charge dependence
Not Available
Dzuba, V. A. (ORCID:0000000327585574)↗
SEARCH · Engineering Papers
Results for “correlation energy”
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.
Disentangling contributions to small-system collectivity via scans of light nucleus-nucleus collisions
The observation of multiparticle azimuthal correlations in high-energy small-system collisions has led to intense debate on its origin and the possible coexistence from two competing theoretical scenarios: one based on initial-state intrinsic momentum anisotropy, and the other based on final-state interaction model (FSM) collective response to the collision geometry. To complement the previous scan of asymmetric collision systems ( p +Au, d +Au, and He+Au), we propose a scan of small symmetric collision systems at the Brookhaven National Laboratory Relativistic Heavy Ion Collider, such as C+C, O+O, Al+Al, and Ar+Ar$\sqrt{s_\text{NN}}$ = 0.2 TeV , to provide further insights in disentangling contributions from these two scenarios. These symmetric small systems have the advantage of providing a better controlled initial geometry dominated by the average shape of the overlap region as opposed to fluctuation-driven geometries in asymmetric systems. In this work, a transport model is employed to investigate the expected geometry response in the FSM scenario. Different trends of elliptic flow with increasing charge particle multiplicity are observed between symmetric and asymmetric systems, whereas triangular flow appears to show a similar behavior. Furthermore, a comparison of O+O collisions at $\sqrt{s_\text{NN}}$ = 0.2 TeV and at $\sqrt{s_\text{NN}}$ = 2.76 ₋ 7 TeV as proposed at the CERN Large Hadron Collider, provides a unique opportunity to disentangle the collision geometry effects at the nucleon level from those arising from subnucleon fluctuations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Comment on “Nonideal Fields Solve the Injection Problem in Relativistic Reconnection”
Sironi (hereafter S22) reported the correlation between high-energy particles and their crossings of regions with electric field larger than magnetic field (E > B regions) in kinetic simulations of relativistic magnetic reconnection. They claim that E > B regions (for vanishing guide fields) accelerate particles to the injection energy γ inj ~ σ (magnetization). S22 shows that if test particles are reset to low energies in E > B regions, injection is suppressed. Here, we reexamine these claims using a simulation resembling the reference case in S22 with no guide field. We show that E > B regions contribute very little to injection (~ 10% γ inj ) as they only host particles for a short duration. The energization before any E > B crossings has a comparable contribution, indicating E > B regions are not unique for pre-acceleration. A new test-particle simulation that zeroes out E during E > B does not strongly influence injection. We suggest that the procedure to exclude E > B acceleration in S22 partly removes acceleration outside E > B, leading to a false conclusion.
79 ASTRONOMY AND ASTROPHYSICS↗
Multi-GeV Electron Bunches from an All-Optical Laser Wakefield Accelerator
We present the first demonstration of multi-GeV laser wakefield acceleration in a fully optically formed plasma waveguide, with an acceleration gradient as high as 25 GeV/m . The guide was formed via self-waveguiding of < 15 J, 45 fs (< ~ 300 TW) pulses over 20 cm in a low-density hydrogen gas jet, with accelerated electron bunches driven up to 5 GeV in quasimonoenergetic peaks of relative energy width as narrow as ~ 15 % , with divergence down to ~ 1mrad and charge up to tens of picocoulombs. Energy gain is inversely correlated with on-axis waveguide density in the range Ne0 = (1.3 – 3.2) x 10 17 cm –3 . We find that shot-to-shot stability of bunch spectra and charge are strongly dependent on the pointing of the injected laser pulse and gas jet uniformity. We also observe evidence of pump depletion-induced dephasing, a consequence of the long optical guiding distance.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
In-beam $$\gamma $$-ray spectroscopy of $$^{94}$$Ag
Abstract A recoil-beta-tagging experiment has been performed to study the excited $$T=0$$ T = 0 and $$T=1$$ T = 1 states in the odd–odd $$N=Z$$ N = Z nucleus $$^{94}$$ 94 Ag, populated via the $$^{40}$$ 40 Ca( $$^{58}$$ 58 Ni,1p3n) $$^{94}$$ 94 Ag reaction. The experiment was conducted using the MARA recoil separator and JUROGAM3 array at the Accelerator Laboratory of the University of Jyväskylä. Through correlating fast, high-energy beta decays at the MARA focal plane with prompt $$\gamma $$ γ rays emitted at the reaction target, a number of transitions between excited states in $$^{94}$$ 94 Ag have been identified. The timing characteristics of these transitions confirm that they fall within decay sequences that feed the short-lived $$T=1$$ T = 1 ground state of $$^{94}$$ 94 Ag. The transitions are proposed to proceed within and between the sets of states with $$T=0$$ T = 0 and $$T=1$$ T = 1 . Possible correspondence between some of these transitions from analog states in $$^{94}$$ 94 Pd has been discussed, and shell-model calculations including multipole and monopole electromagnetic effects have been presented, in order to enable predictions of the decay patterns between the $$T=0$$ T = 0 and $$T=1$$ T = 1 states and to allow a theoretical set of Coulomb energy differences to be calculated for the $$A = 94$$ A = 94 $$T=1$$ T = 1 analog states.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Computationally Assisted Design of Ion-conducting Polymers for Anion Exchange Membrane Fuel Cells (2nd Year Report) [Slides]
Phosphonated polymers have been proposed as proton conductors for fuel cells; however, the anhydride formation of phosphonic acid functional groups lowers proton conductivity and hinders their use in fuel cell applications. We used calculations to support this hypothesis by correlating calculated Gibbs free energies for the formation of the anhydride with pK values of the corresponding acid. The results showed that stronger acids are less likely to form an anhydride even at elevated temperatures and supported the design of a new polymer and the high-temperature proton exchange membrane fuel cell (HT-PEMFC) that outperformed other state-of-the-art HT-PEMFCs.
30 DIRECT ENERGY CONVERSION↗
Silicon-Equivalent Neutron Dose Estimations
Radiation transport calculations are often used to estimate dose or exposure to components and personnel surrounding a radiation source. The sources for these calculations are decaying radionuclides within the various nuclear materials. Under long-term radiation exposure, some components may show signs of material damage such as hardening, cracking, discoloration, etc. resulting from the dose received from nearby radioactive sources. Radiation dose quantities are a useful means to correlate material damage or degradation to radiation interactions. The degradation is often dependent on how incident radiation interacts and deposits energy into the material. This dependence implies that radiation dose should be properly defined for the material effect of interest. Generic dose quantities, such as total energy deposited, may not necessarily correlate well for degradation of any given material.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Tritium Trapping Thermodynamics by Point Defects at Interfacial Fe-Al Phases of the Aluminide Coating
Density functional theory (DFT) simulations have been carried out to evaluate the potential for tritium trapping by metal vacancies in four phases (i.e., (Fe, Cr, Ni), AlFe 3 , NiAl, and AlFe) identified near the interface between the Al coating and 316 stainless steel (316 SS) cladding. In addition, an ab initio thermodynamics approach has been employed to predict the temperature and T 2 -partial pressure dependence on the thermodynamics of tritiated defects. Key results in this work suggest that metal vacancies in the four phases have the potential to favorably trap tritium species. This thermodynamic trend can be correlated to the high energy cost of having an interstitial tritium in the lattice, which has been calculated to be at least 0.48 eV. By combining the results of this study with previous theoretical works investigating tritium behavior in other Fe-Al phases identified in the aluminide coating, suggest that metal vacancies are generally able to trap tritium in various Fe-Al aluminide phases. Especially, it was found that Al vacancies are the most efficient to trap tritium, followed by Fe vacancies, then Ni and Cr vacancies. Strong interactions between tritium and the metal vacancies are occurring by the formation of Fe—T bonds. The formation of Cr—T, Ni—T, or Al—T bonds are found less energetically favorable than Fe—T bonds.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Nuclear Structure Studies for Schiff Moment Enhancement
One of the major open questions in modern physics is the origin of the matter-antimatter asymmetry observed in the universe. While the Standard Model contains sources of charge-parity (CP) violation, they appear insufficient to explain the observed dominance of matter over antimatter. As a result, searches for additional sources of CP violation are an important area of contemporary nuclear and particle physics. Atomic electric dipole moments (EDMs) provide sensitive probes of CP-violating interactions. In heavy nuclei, the observable atomic EDM can be enhanced through the presence of a nuclear Schiff moment, which arises from CP-violating nuclear forces and nuclear structure effects. The review paper Nuclear Schiff Moments and CP Violation by Jonathan Engel provides an overview of the theoretical framework connecting CP violation, nuclear structure, and Schiff moments. The long-term goal of this project is to contribute to the identification and characterization of nuclei that may exhibit enhanced Schiff moments. Such nuclei are often associated with strong octupole correlations or low-energy parity-doublet structures that can amplify CP-violating effects. This report summarizes progress made during the initial phase of the project, including a survey of candidate isotopes and preparation for nuclear-structure calculations using the HFODD code.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
GenASiS: General Astrophysical Simulation System. II. Self-gravitating Baryonic Matter*
GenASiS (General Astrophysical Simulation System) is a code being developed initially and primarily, though not exclusively, for the simulation of core-collapse supernovae on the world's leading capability supercomputers. This paper---the second in a series---documents capabilities for Newtonian self-gravitating fluid dynamics, including tabulated microphysical equations of state treating nuclei and nuclear matter (`baryonic matter'). Computation of the gravitational potential of a spheroid, and simulation of the gravitational collapse of dust and of an ideal fluid, provide tests of self-gravitation against known solutions. In multidimensional computations of the adiabatic collapse, bounce, and explosion of spherically symmetric pre-supernova progenitors---which we propose become a standard benchmark for code comparisons---we find that the explosions are prompt and remain spherically symmetric (as expected), with an average shock expansion speed and total kinetic energy that are inversely correlated with the progenitor mass at the onset of collapse and the compactness parameter.
Cardall, Christian [ORNL] (ORCID:000000020086105X)↗
Evolving Dark Sector and the Dark Dimension Scenario
String theory naturally leads to the expectation that dark energy is not stable, and may be evolving as captured by the Swampland de Sitter conjectures. Moreover, motivated by the distance conjecture, a unification of dark sector has been proposed, where the smallness of dark energy leads to one extra dimension of micron size with dark matter being the Kaluza--Klein graviton excitations in this extra dimension. We consider the natural possibility that the radius of the dark dimension varies as the dark energy decreases, leading to the variation of the dark matter mass. This correlates the decrease of the dark energy with the variation of the dark matter mass as they depend on the variations of a scalar field $ϕ$ controlling the radius of the extra dimension. A simple realization of this idea for small range of $ϕ$ is adequately captured by choosing a potential which is locally of the form $V=V_0\ {\rm exp}(-cϕ)$ and dark matter mass $m_{\rm DM}=m_0\ {\rm exp}(-c' ϕ)$ where the sign of $ϕ$ is chosen such that $c'\geq 0$ while we have two choices for the sign of $c$ depending on whether the dark dimension expands or shrinks when the dark energy dominates. We find excellent agreement with recent experimental data from DESI DR2 combined with SN measurements (from DES, Union3 or Pantheon+) and reproduces the same significance as CPL parametrization with the added benefit of providing a natural explanation for the apparent phantom behavior ($w<-1$) reported by DESI and DES based on a physical model. DESI and SN datasets independently favor non-zero values of $c'$ and $c$, respectively, both lying within the expected $\mathcal{O}(1)$ range suggested by the Swampland criteria. Moreover, our best fit value $c'\simeq 0.05 \pm 0.01$ is remarkably consistent with the experimental upper bound of $c'\lesssim 0.2$ demanded by the lack of detection of fifth force in the dark sector.
Cosmology and Nongalactic Astrophysics (astro-ph.C↗
Leveraging Hydropower Multi-Sensor Data for Inference and Age-Informed Modeling
Increased demand of operational flexibility such as faster ramp up/down in generation, and more frequent start/stops are putting hydropower plants and their associated components in unprecedented stress. Consequently, these plants are at the high risk of extended and more frequent outage to accommodate unscheduled, and unexpected maintenance. Therefore, hydropower plants are in critical need of data driven and age-informed analysis for their regular and unscheduled operation. Yet not all hydropower plants are exhaustively equipped with sensors and/or measurement streams for their respective components – demanding solutions on how to detect, identify, and locate the cause of any event from the unobservable. Idaho National Laboratory (INL) analyzed the anonymized measurements and event records from the Hydropower Research Institute (HRI) to address this issue, as part of the Water Power Technologies Office (WPTO) funded one year multi-lab project. First, we investigated how time series of multiple sensor measurements can be leveraged to identify an event “root cause” as well as to develop an inference (i.e., estimate the unobservable) problem. INL also investigated how individual hydropower components’ reaction or response times vary across the pre-event, during event, and post-event conditions – enabling the hydropower dynamic models to be age-informed. Finally, the impact of clustering multi-sensor time series on short-term vibration prediction is analyzed. INL will present key findings from these analyses and recommend next steps for stakeholder adoption.
13 HYDRO ENERGY↗
Angle-resolved pair photoemission theory for correlated electrons
Here in this paper we consider the possibility and conditions for pair photoemission whereby two incident photons emit pairs of electrons from a candidate material as a novel method to measure and visualize electronic correlations. As opposed to double photoemission - where a single photon precipitates the ejection of a pair electrons via a subsequent electron energy loss scattering process - we show that pair photoemission need not be limited to interference between initial photoelectrons and valence electrons, and moreover, can occur without the energy penalty of two work functions. This enables detection of pairs of electrons at high energy resolution that may be correlated in the same quantum many-body states.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Emergent flat band and topological Kondo semimetal driven by orbital-selective correlations
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in d-electron-based systems with crystalline lattices that feature destructive electronic interference, where they are often topological. Such flat bands, though, are generically located far away from the Fermi energy, which limits their capacity to partake in the low-energy physics. Here we show that electron correlations produce emergent flat bands that are pinned to the Fermi energy. We demonstrate this effect within a Hubbard model, in the regime described by Wannier orbitals where an effective Kondo description arises through orbital-selective Mott correlations. Moreover, the correlation effect cooperates with symmetry constraints to produce a topological Kondo semimetal. Our results motivate a novel design principle for Weyl Kondo semimetals in a new setting, viz.d-electron-based materials on suitable crystal lattices, and uncover interconnections among seemingly disparate systems that may inspire fresh understandings and realizations of correlated topological effects in quantum materials and beyond.
74 ATOMIC AND MOLECULAR PHYSICS↗
Total energy in supernova neutrinos and the tidal deformability and binding energy of neutron stars
The energy radiated in supernova neutrinos is a fundamental quantity that is closely related to the gravitational binding energy of a neutron star. Recently the tidal deformability of neutron stars was constrained by gravitational wave observations. By considering several equations of state, we find a strong correlation between the tidal deformability and neutron star binding energy. We use this correlation to sharpen predictions of the binding energy of neutron stars and the total neutrino energy in supernovae. We find a minimum binding energy for a neutron star formed in a supernova of ~ 1.5 × 10 53 ergs . Should the neutrino energy in a supernova be significantly below this value, it would strongly suggest new unobserved particles are carrying away some of the supernova energy. Alternatively, if the neutrino energy is observed above ~ 6 × 10 53 ergs , it would strongly imply the formation of a (perhaps surprisingly) massive neutron star.
79 ASTRONOMY AND ASTROPHYSICS↗
Light Transfers Through a Koch Shape Cloud
Abstract Modeling radiative transfer in a 3D cloudy atmosphere is critical to climate projections. A recently developed fast 3D radiation parameterization scheme gains some success in quantifying horizontal radiative transfer through cloud sides using cloud area fraction. Based on 3D Monte Carlo simulations of radiative transfer through an idealized single‐layer cloud with Koch‐shaped fractal geometry edges, here we show that radiative energy transport through cloud sides correlates more significantly with cloud area fraction than with cloud perimeter length. The results exemplify the importance of accounting for the horizontal radiative energy exchanges between cloud‐free and cloudy regions with cloud area fraction. Results from additional sensitivity simulations show that increased cloud vertical extent often enhances cloud‐side sunlight leak more significantly than cloud‐side sunlight interception. At low sun elevations, cloud‐side sunlight interception is enhanced more than cloud‐side sunlight leak does with the increase of cloud mass.
58 GEOSCIENCES↗
Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory
We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.
Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
Intersections of Disadvantaged Communities and Renewable Energy Potential: Data Set and Analysis to Inform Equitable Investment Prioritization in the United States
Renewable energy development can bolster local economies through job creation, local tax revenues, and reduced energy costs; however, communities most in need of economic development and employment opportunities often see lower levels of renewable energy deployment. We sought to identify areas where disadvantaged community indicators and high generation potential from cost-effective renewable energy opportunities intersect and deployment could lead to economic development and job creation. This presentation will highlight several of our findings. This research and the associated county-level data set are intended to inform national- and state-level energy-related assistance programs, economic development efforts, and infrastructure programs seeking to prioritize investments in disadvantaged communities.
community energy planning↗