Search NASA⌕ Search

SEARCH · Search NASA

Results for “binding energy & masses”

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

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

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bayesian averaging for ground state masses of atomic nuclei in a Machine Learning approach

We present global predictions of the ground state mass of atomic nuclei based on a novel Machine Learning algorithm. We combine precision nuclear experimental measurements together with theoretical predictions of unmeasured nuclei. This hybrid data set is used to train a probabilistic neural network. In addition to training on this data, a physics-based loss function is employed to help refine the solutions. The resultant Bayesian averaged predictions have excellent performance compared to the testing set and come with well-quantified uncertainties which are critical for contemporary scientific applications. We assess extrapolations of the model’s predictions and estimate the growth of uncertainties in the region far from measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering

The emergence of halide double perovskites significantly increases the compositional space for lead-free and air-stable photovoltaic absorbers compared to halide perovskites. Nevertheless, most halide double perovskites exhibit oversized band gaps (>1.9 eV) or dipole-forbidden optical transition, which are unfavorable for efficient single-junction solar cell applications. The current device performance of halide double perovskite is still inferior to that of lead-based halide perovskites, such as CH 3 NH 3 PbI 3 (MAPbI 3 ). Here, by ion type inversion and anion ordering on perovskite lattice sites, two new classes of pnictogen-based quaternary antiperovskites with the formula of X 6 B 2 AA' and X 6 BB'A 2 are designed. Phase stability and tunable band gaps in these quaternary antiperovskites are demonstrated based on first-principles calculations. Further photovoltaic-functionality-directed screening of these materials leads to the discovery of 5 stable compounds (Ca 6 N 2 AsSb, Ca 6 N 2 PSb, Sr 6 N 2 AsSb, Sr 6 N 2 PSb, and Ca 6 NPSb 2 ) with suitable direct band gaps, small carrier effective masses and low exciton binding energies, and dipole-allowed strong optical absorption, which are favorable properties for a photovoltaic absorber material. The calculated theoretical maximum solar cell efficiencies based on these five compounds are all larger than 29%, comparable to or even higher than that of the MAPbI 3 based solar cell. Finally, our work reveals the huge potential of quaternary antiperovskites in the optoelectronic field and provides a new strategy to design lead-free and air-stable perovskite-based photovoltaic absorber materials.

three-dimensional electronic transport↗
DOE OSTI2021

Reexamining the variational two-particle reduced density matrix for nuclear systems

We report that in most nuclear many-body methods, observables are calculated using many-body wave functions explicitly. The variational two-particle reduced density matrix method is one of the few exceptions to the rule. Ground-state energies of both closed-shell and open-shell nuclear systems can indeed be evaluated by minimizing a constrained linear functional of the two-particle reduced density matrix. However, it has virtually never been used in nuclear theory, because nuclear ground states were found to be well overbound, contrary to those of atoms and molecules. Consequently, we introduced new constraints in the nuclear variational two-particle reduced density matrix method, developed recently for atomic and molecular systems. Our calculations then show that this approach can provide a proper description of nuclear systems where only valence neutrons are included. For the nuclear systems where both neutrons and protons are active, however, the energies obtained with the variational two-particle reduced density matrix method are still overbound. The possible reasons for the noticed discrepancies and solutions to this problem will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nucleon-pair coupling scheme in Elliott's SU(3) model

Elliott's SU(3) model is at the basis of the shell-model description of rotational motion in atomic nuclei. Here we demonstrate that SU(3) symmetry can be realized in a truncated shell-model space if constructed in terms of a sufficient number of collective S, D, G,...pairs (i.e., with angular momentum zero, two, four,...) and if the structure of the pairs is optimally determined either by a conjugate-gradient minimization method or from a Hartree-Fock intrinsic state. We illustrate the procedure for six protons and six neutrons in the pf (sdg) shell and exactly reproduce the level energies and electric quadrupole properties of the ground-state rotational band with SDG (SDGI) pairs. The SD-pair approximation without significant renormalization, on the other hand, cannot describe the full SU(3) collectivity. A mapping from Elliott's fermionic SU(3) model to systems with s, d, g,... bosons provides insight into the existence of a decoupled collective subspace in terms of S, D, G,... pairs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nuclear energy density functionals grounded in ab initio calculations

Here, we discuss the construction of a nuclear energy density functional (EDF) from ab initio computations and advocate the need for a methodical approach that is free from ad hoc assumptions. The equations of state (EoSs) of symmetric nuclear and pure neutron matter are computed using the chiral NNLO sat and the phenomenological AV4' + UIX c Hamiltonians as inputs to self-consistent Green's function (SCGF) and auxiliary field diffusion Monte Carlo (AFDMC) methods. We propose a convenient parametrization of the EoS as a function of the Fermi momentum and fit it on the SCGF and AFDMC calculations. We apply the ab initio based EDF to carry out an analysis of the binding energies and charge radii of different nuclei in the local density approximation. The NNLO sat -based EDF produces encouraging results, whereas the AV4' + UIX c -based one is farther from experiment. Possible explanations of these different behaviors are suggested, and the importance of gradient and spin-orbit terms is analyzed. Our paper paves the way for a practical and systematic way to merge ab initio nuclear theory and density functional theory, while shedding light on some critical aspects of this procedure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Applications of reduced-basis methods to the nuclear single-particle spectrum

Reduced-basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced-basis methods have only been recently introduced into nuclear physics. In this Letter we build an emulator to study the single-particle structure of atomic nuclei. By scaling a suitable mean-field Hamiltonian, a “universal” reduced basis is constructed capable of accurately and efficiently reproduce the entire single-particle spectrum of a variety of nuclei. Indeed, the reduced-basis model reproduces both ground- and excited-state energies as well as the associated wave functions with remarkable accuracy. Here our results bode well for more demanding applications that use Bayesian optimization to calibrate nuclear energy density functionals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Binding energies, charge radii, spins, and moments: Odd-odd Ag isotopes and discovery of a new isomer

We report on the masses and hyperfine structure of ground and isomeric states in 114,116,118,120 Ag isotopes, measured with the phase-imaging ion-cyclotron-resonance technique (PI-ICR) with the JYFLTRAP mass spectrometer and the collinear laser spectroscopy beamline at the Ion Guide Isotope Separator On-Line facility, Jyväskylä, Finland. We measured the masses and excitation energies, electromagnetic moments, and charge radii, and firmly established the nuclear spins of the long-lived states. A new isomer was discovered in 118 Ag and the half-lives of 118 Ag long-lived states were reevaluated. We unambiguously pinned down the level ordering of all long-lived states, placing the inversion of the 𝐼 = 0 − and 𝐼 = 4 + states at 𝐴 = 118 (𝑁 = 71). As a result, we compared the electromagnetic moments of each state to empirical single-particle moments to identify the dominant configuration where possible.

90 ≤ A ≤ 149↗
DOE OSTI2025

Recent advances in coupled cluster computations of open-shell atomic nuclei

In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster approaches by computing binding energies and electric dipole polarizabilities in medium-mass calcium isotopes.

Marino, Francesco [Johannes Gutenberg Univ., Mainz↗
DOE OSTI2022

Superoxide Dismutase 1 Folding Stability as a Target for Molecular Tweezers in SOD1-Related Amyotrophic Lateral Sclerosis

Protein misfolding and aggregation are hallmarks of many severe neurodegenerative diseases including Alzheimer's, Parkinson's and Huntington's disease. As a supramolecular ligand that binds to lysine and arginine residues, the molecular tweezer CLR01 was found to modify the aggregation pathway of disease-relevant proteins in vitro and in vivo with beneficial effects on toxicity. However, the molecular mechanisms of how tweezers exert these effects remain mainly unknown, hampering further drug development. Here, we investigate the modulation mechanism of unfolding and aggregation pathways of SOD1, which are involved in amyotrophic lateral sclerosis (ALS), by CLR01. Using a truncated version of the wildtype SOD1 protein, SOD1 bar , we show that CLR01 acts on the first step of the aggregation pathway, the unfolding of the SOD1 monomer. CLR01 increases, by ~10 °C, the melting temperatures of the A4V and G41D SOD1 mutants, which are commonly observed mutations in familial ALS. Molecular dynamics simulations and binding free energy calculations as well as native mass spectrometry and mutational studies allowed us to identify K61 and K92 as binding sites for the tweezers to mediate the stability increase. The data suggest that the modulation of SOD1 conformational stability is a promising target for future developments of supramolecular ligands against neurodegenerative diseases.

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

Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments

Dip-and-pull ambient pressure X-ray photoelectron spectroscopy (AP-XPS) holds promise to uncover elementary processes of (photo)electrochemistry. We show, however, that the sample for such experiments should preferably be nonporous and the potential on the surface homogeneous. We carried out dip-and-pull AP-XPS experiments on a hematite thin film sample under the photoelectrochemical oxygen evolution reaction (OER) and find unexpected O 1s core level shifts. Upon electrochemical biasing under simulated solar light illumination, the gas-phase water peak shifted more than the electrolyte peak. To uncover the origin of the unexpected larger shift of the gas-phase peak, we performed electrostatic simulations using COMSOL, to map the potential field in the relevant volume between the sample and the first aperture of the XPS spectrometer. A number of geometric models were considered. We find that when the potential on the sample surface is inhomogeneous, e.g., with ionically isolated electrolyte patches, the gas-phase peak of the spectrum can shift more than the peak due to the electrolyte film. This suggests that at the measured sample position, the local potential was not as set by the potentiostat. Despite this, we find reversible consumption and replenishment of hydroxide in the spectra, which, due to OH– being the reactant of the OER in alkaline electrolyte, makes sense chemically. We propose that this is linked to OH– diffusion across the measured sample position, driven by the potential dependent consumption and replenishment of OH– at the nearby well-connected surface regions.

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

Resonances of A = 4T = 1 isospin triplet states within the ab initio no-core Gamow shell model

Here, the A = 4 nuclei, i.e., 4 H, 4 He, and 4 Li , establish an interesting isospin T = 1 isobaric system. 4 H and 4 Li are unbound broad resonances, whereas 4 He is deeply bound in its ground state but unbound in all its excited states. The present situation is that experiments so far have not given consistent data on the resonances. Few-body calculations have well studied the scatterings of the 4N systems. In the present work, we provide many-body calculations of the broad resonance structures, in an ab initio framework with modern realistic interactions. It occurs that, indeed, 4 H, 4 Li, and excited 4 He are broad resonances, which is in accordance with experimental observations. The calculations also show that the first 1 - excited state almost degenerates with the 2 - ground state in the pair of mirror isobars of 4 H and 4 Li, which may suggest that the experimental data on energy and width are the mixture of the ground state and the first excited state. The T = 1 isospin triplet formed with an excited state of 4 He and ground states of 4 H and 4 Li is studied, focusing on the effect of isospin symmetry breaking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Thermal energy of a charm-meson molecule in a pion gas

The thermal corrections to the propagator of a loosely bound charm-meson molecule in a pion gas are calculated to next-to-leading order in the heavy-meson expansion using a zero-range effective field theory. Ultraviolet divergences in the charm-meson-pair self energy are canceled by corrections to the charm-meson-pair contact vertex. Terms that are singular at the charm-meson-pair threshold can be absorbed into thermal corrections to the rest energies and kinetic masses of the charm-meson constituents. The remaining terms reduce to a thermal correction to the binding momentum that is proportional to the pion number density and suppressed by the pion/charm-meson mass ratio. The correction gives a tiny decrease in the binding energy of the charm-meson molecule relative to the charm-meson-pair threshold in the pion gas and a change in its thermal width that is small compared to the thermal widths of the charm-meson constituents. These results are encouraging for the prospects of observing X(3872) and $T$$^{+}_{cc}$ (3875) in the expanding hadron gas produced by heavy-ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

BASS. XXXVI. Constraining the Local Supermassive Black Hole–Halo Connection with BASS DR2 AGNs

We investigate the connection between supermassive black holes (SMBHs) and their host dark matter halos in the local universe using the clustering statistics and luminosity function of active galactic nuclei (AGNs) from the Swift/BAT AGN Spectroscopic Survey (BASS DR2). By forward-modeling AGN activity into snapshot halo catalogs from N -body simulations, we test a scenario in which SMBH mass correlates with dark matter (sub)halo mass for fixed stellar mass. We compare this to a model absent of this correlation, where stellar mass alone determines the SMBH mass. We find that while both simple models are able to largely reproduce the abundance and overall clustering of AGNs, the model in which black hole mass is tightly correlated with halo mass is preferred by the data by 1.8 σ . When including an independent measurement on the black hole mass–halo mass correlation, this model is preferred by 4.6 σ . We show that the clustering trends with black hole mass can further break the degeneracies between the two scenarios and that our preferred model reproduces the measured clustering differences on one-halo scales between large and small black hole masses. These results indicate that the halo binding energy is fundamentally connected to the growth of SMBHs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Discovering nuclear models from symbolic machine learning

Numerous phenomenological nuclear models have been proposed to describe specific observables within different regions of the nuclear chart. However, developing a unified model that describes the complex behavior of all nuclei remains an open challenge. Here, we explore whether symbolic Machine Learning (ML) can rediscover traditional nuclear physics models or identify alternatives with improved simplicity, fidelity, and predictive power. To address this challenge, we developed a Multi-objective Iterated Symbolic Regression approach that handles symbolic regressions over multiple target observables, accounts for experimental uncertainties and is robust against high-dimensional problems. As a proof of principle, we applied this method to describe the nuclear binding energies and charge radii of light and medium mass nuclei. Our approach identified simple analytical relationships based on the number of protons and neutrons, providing interpretable models with precision comparable to state-of-the-art nuclear models. Additionally, we integrated this ML-discovered model with an existing complementary model to estimate the limits of nuclear stability. These results highlight the potential of symbolic ML to develop accurate nuclear models and guide our description of complex many-body problems.

Nuclear structure↗
DOE OSTI2020

Open string QED meson description of the X17 particle and dark matter

As a quark and an antiquark cannot be isolated, the intrinsic motion of a composite $q\overline{q}$ system in its lowest-energy states lies predominantly in 1+1 dimensions, as in an open string with the quark and the antiquark at its two ends. Accordingly, we study the lowest-energy states of an open string $q\overline{q}$ system in QCD and QED in 1+1 dimensions. We show that π 0 , η, and η' can be adequately described as open string $q\overline{q}$ QCD mesons. By extrapolating into the $q\overline{q}$ QED sector in which a quark and an antiquark interact with the QED interaction, we find an open string isoscalar I(J π ) = 0(0 - ) QED meson state at 17.9±1.5 MeV and an isovector (I(J π ) = 1(0 - ), I 3 = 0) QED meson state at 36.4±3.8 MeV. The predicted masses of the isoscalar and isovector QED mesons are close to the masses of the hypothetical X17 and E38 particles observed recently, making them good candidates for these particles. The decay products of QED mesons may show up as excess e + e - and γγ pairs in the anomalous soft photon phenomenon associated with hadron productions in high-energy hadron-proton collisions and e + -e - annihilations. Measurements of the invariant masses of excess e + e - and γγ pairs will provide tests for the existence of the open string $q\overline{q}$ QED mesons. An assembly of gravitating QED mesons are expected to emit electron-positron pairs and/or gamma rays and their decay energies and lifetimes will be modified by their gravitational binding energies. Consequently, a self-gravitating isoscalar QED meson assembly whose mass M and radius R satisfy (M/M ⊙ )/(R/R ⊙ ) ≳ 2 4.71 × 10 5 will not produce electron-positron pairs nor gamma rays and may be a good candidate for the primordial dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quarkonium Spectroscopy in the Quark-Gluon Plasma

The properties of bound states are fundamental to hadronic spectroscopy and play a central role in the transition from hadronic matter to a quark-gluon plasma (QGP). In a strongly coupled QGP (sQGP), the interplay of temperature, binding energy, and large collisional widths of the partons poses formidable challenges in evaluating the in-medium properties of hadronic states and their eventual melting. In particular, the existence of heavy quarkonia in the QGP is a long-standing problem that is hard to solve by considering their spectral properties on the real-energy axis. Here, we address this problem by analyzing in-medium thermodynamic quarkonium 𝑇 matrices in the complex energy plane. We first validate this method in vacuum, where the 𝑇-matrix poles of observed states are readily identified. When deploying this approach to recent self-consistently calculated 𝑇 matrices in the QGP, we find that poles in the complex energy plane can persist to surprisingly large temperatures, depending on the strength of the in-medium interactions. While the masses and widths of the pole positions are precisely defined, the notion of a binding energy is not due to the absence of thresholds caused by the (large) widths of the underlying quark or anti-quark spectral functions. Our method thus provides a new and definitive quantum-mechanical criterion to determine the melting temperature of hadronic states in the sQGP while increasing the accuracy in the theoretical determination of transport parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Loosely bound composite dark matter

We investigate loosely bound composite states made of dark matter, where the binding energy for constituent particles is considerably less than the constituent mass. We focus on models of nuclear and molecular dark matter, where constituents are separated by length scales larger than the inverse constituent mass, just like nuclei and atoms in the Standard Model. The cosmology, structure, and interactions at underground experiments are described. We find that loosely bound composites can have a very large cross section for scattering with nuclei that scales with nucleon number like ∼ A 4 . For some couplings, these composites produce extremely soft (≪ keV) individual atomic recoils while depositing a large amount of total recoil energy (≫ keV) in a single passage through a detector, implying an interesting new class of signatures for low threshold direct detection.

79 ASTRONOMY AND ASTROPHYSICS↗