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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2003

The Galileo Probe: How it Has Changed Our Understanding of Jupiter

The Galileo Mission to Jupiter, which arrived in December of 1995, provided the first study by an orbiter, and the first in-situ sampling via an entry probe, of an outer planet atmosphere. The rationale for an entry probe is that, even from an orbiter, remote sensing of the jovian atmosphere could not adequately retrieve the information desired. This paper provides a current summary of the most significant aspects of the data returned from the Galileo entry probe. As a result of the probe measurements, there has been a reassessment of our understanding of outer planet formation and evolution of the solar system. The primary scientific objective of the Galileo probe was to determine the composition of the jovian atmosphere, which from remote sensing remained either very uncertain, or completely unknown, with respect to several key elements. The probe found that the global He mass fraction is. significantly above the value reported from the Voyager Jupiter flybys but is slightly below the protosolar value, implying that there has been some settling of He to the deep jovian interior. The probe He measurements have also led to a reevaluation of the Voyager He mass fraction for Saturn, which is now determined to be much closer to that of Jupiter. The elements C, N, S, Ar, Kr, Xe were all found to have global abundances approximately 3 times their respective solar abundances. This result has raised a number of fundamental issues with regard to properties of planetesimals and the solar nebula at the time of giant planet formation. Ne, on the other hand, was found to be highly depleted, probably as the result of it being carried along with helium as helium settles towards the deep interior. The global abundance of O was not obtained by the probe because of the influence of local processes at the probe entry site (PES), processes which depleted condensible species, in this case H2O, well below condensation levels. Other condensible species, namely NH3 and H2S, were similarly affected but attained their deep equilibrium mixing ratios before the maximum depth sampled by the probe. Processes that might be capable of producing such effects on the condensibles are still under investigation. Measured isotopic ratios of noble gases and other heavy elements are solar, and (D + (Sup 3)He)/H is the same to within measurement uncertainties as in the local interstellar medium. No thick clouds were detected, and in particular no significant water cloud, but the PES location clearly affected the probe measurements of clouds. In fact, the probe data must be understood in the context of the location of the PES, which was within what is termed a 5 micron hot spot, a local clearing in the clouds that is bright near the 5 microns spectral region. The thermal structure at the PES was determined from approximately 1000 km above the 1 bar pressure level (10(exp -9 bars)) to 132 km 1 bar (22bars). The probe showed the atmosphere to have a generally sub-adiabatic temperature gradient (static stability) of = 0.1 K/km to as deep as the probe made measurements. In the upper atmosphere the probe derived a maximum positive vertical temperature gradient of approximately 5 K/km, and maximum temperature of = 900 K. The energy sources producing the warm upper atmosphere have yet to be completely identified. At first glance, Doppler tracking of the probe indicates that the long observed cloud level zonal winds extend to levels at least as deep as the probe made measurements. Zonal wind increases from = 80 m/s at pressures less than a bar to about 180 m/s near 5 bars, and remains approximately constant with depth thereafter. However, there is a question as to whether the winds measured from probe tracking are representative of the general wind field, or are considerably influenced by localized winds associated with the PES.

Young, Richard E.↗
DOE OSTI2025

First Measurement of 87 Rb( α , xn ) Cross Sections at Weak r -process Energies in Supernova ν -driven Ejecta to Investigate Elemental Abundances in Low-metallicity Stars

Observed abundances of Z ∼ 40 elements in metal-poor stars vary from star to star, indicating that the rapid and slow neutron capture processes may not contribute alone to the synthesis of elements beyond iron. The weak r-process was proposed to produce Z ∼ 40 elements in a subset of old stars. Thought to occur in the ν-driven ejecta of a core-collapse supernova, ( α, xn ) reactions would drive the nuclear flow toward heavier masses at T = 2−5 GK. However, current comparisons between modeled and observed yields do not bring satisfactory insights into the stellar environment, mainly due to the uncertainties of the nuclear physics inputs where the dispersion in a given reaction rate often exceeds 1 order of magnitude. Involved rates are calculated with the statistical model where the choice of an α -optical-model potential ( α OMP) leads to such a poor precision. The first experiment on 87 Rb( α, xn ) reactions at weak r -process energies is reported here. Total inclusive cross sections were assessed at E c.m. = 8.1−13 MeV (3.7−7.6 GK) with the active target MUlti-Sampling Ionization Chamber. With an N = 50 seed nucleus, the measured values agree with statistical model estimates using the α OMP Atomki-V2. A reevaluated reaction rate was incorporated into new nucleosynthesis calculations, focusing on ν-driven ejecta conditions known to be sensitive to this specific rate. These conditions were found to fail to reproduce the lighter heavy element abundances in metal-poor stars.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2015

Hubble Space Telescope Astrometry of the Procyon System

The nearby star Procyon is a visual binary containing the F5 IV-V subgiant Procyon A, orbited in a 40.84-year period by the faint DQZ white dwarf (WD) Procyon B. Using images obtained over two decades with the Hubble Space Telescope, and historical measurements back to the 19th century, we have determined precise orbital elements. Combined with measurements of the parallax and the motion of the A component, these elements yield dynamical masses of 1.478 plus or minus 0.012M and 0.592 plus or minus 0.006M for A and B, respectively. The mass of Procyon A agrees well with theoretical predictions based on asteroseismology and its temperature and luminosity. Use of a standard core-overshoot model agrees best for a surprisingly high amount of core overshoot. Under these modeling assumptions, Procyon A's age is approximately 2.7 Gyr. Procyon B's location in the H-R diagram is in excellent agreement with theoretical cooling tracks for WDs of its dynamical mass. Its position in the mass-radius plane is also consistent with theory, assuming a carbon-oxygen core and a helium-dominated atmosphere. Its progenitor's mass was 1.9-2.2M, depending on its amount of core overshoot. Several astrophysical puzzles remain. In the progenitor system, the stars at periastron were separated by only approximately AU, which might have led to tidal interactions and even mass transfer; yet there is no direct evidence that these have occurred. Moreover the orbital eccentricity has remained high (approximately 0.40). The mass of Procyon B is somewhat lower than anticipated from the initial-to-final-mass relation seen in open clusters. The presence of heavy elements in its atmosphere requires ongoing accretion, but the place of origin is uncertain.

PROCYON↗
DOE OSTI2020

Monte-Carlo Neutrino Transport in Neutron Star Merger Simulations

Gravitational waves and electromagnetic signals from merging neutron star binaries provide valuable information about the the properties of dense matter, the formation of heavy elements, and high-energy astrophysics. To fully leverage observations of these systems, we need numerical simulations that provide reliable predictions for the properties of the matter unbound in these mergers. An important limitation of current simulations is the use of approximate methods for neutrino transport that do not converge to a solution of the transport equations as numerical resolution increases, and thus have errors that are impossible to quantify. Here, we report on a first simulation of a binary neutron star merger that directly solves the transport equations using Monte-Carlo techniques. We demonstrate that a computationally cheap Monte-Carlo transport can be implemented without ill effects from sampling noise. We apply Monte-Carlo transport to an unequal mass neutron star binary merger up to 5ms past merger, and report on the properties of the matter and neutrino outflows. Finally, we compare our results to the output of our best approximate `M1' transport scheme, demonstrating that an M1 scheme that carefully approximates the neutrino energy spectrum only leads to ~10% uncertainty in the composition and velocity of the ejecta, and ~20% uncertainty in the electron (anti)neutrino luminosities and energies. Here, the most significant disagreement found between M1 and Monte-Carlo results is a factor of ~2 difference in the luminosity of heavy-lepton neutrinos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Heavy boron doping effects on biaxially tensile strained germanium (>1.5%) investigated via structural characterization, effective lifetime assessment and atomistic modeling

Highly tensile strained germanium (ε-Ge) represents an essential material system for emerging electronic and photonics applications. Moreover, adjusting the doping levels to moderate or high concentrations can effectively tailor the properties of ε-Ge for specific applications. This article combines experimental characterization with a theoretical framework to examine the effects of heavy elemental boron (B) doping on pseudomorphic sub-50 nm ε-Ge. High resolution X-ray diffractometry is used to validate tensile strain levels of 1.53% and 1.68% in Ge epilayers, surpassing the indirect-to-direct band gap crossover point at ∼1.5% biaxial tensile strain. Cross-sectional transmission electron microscopy revealed visual evidence of stacking faults and surface roughening in 1.68% ε-Ge, although a coherent and abrupt Ge/III–V heterointerface is observed, devoid of interfacial misfit dislocations. Effective lifetime measurements demonstrated approximately twofold enhancement in 1.53% B-doped ε-Ge (N B ∼7 × 10 19 cm −3 ) compared to its unstrained B-doped counterpart, while no such improvement was observed in 1.68% B-doped ε-Ge. This lack of enhancement is attributed to the presence of stacking faults and surface roughness within the ε-Ge epilayer. Through density functional theory calculations, we independently demonstrate that substitutional B atoms induce local deformation of Ge–Ge bonds in both unstrained Ge and ε-Ge epilayers, resulting in an additive tensile strain. This phenomenon could potentially lead to dynamic reduction and overcoming of the critical layer thickness for the system, facilitating the nucleation and subsequent glide of 90° leading Shockley partial dislocations, thereby generating stacking faults. In essence, these findings establish an upper limit on the B-doping concentration that can be achieved in highly ε-Ge epilayers, and collectively, offer valuable insights into the significance of heavy doping in Ge-based heterostructures. As such, this study delineates a fundamental constraint for integrating heavily doped ε-Ge in high-performance optoelectronic systems, necessitating precise strain-doping co-optimization to avoid performance degradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Dramatic relativistic effects on the ns dipole angular distribution asymmetry parameter, β ns , of heavy and superheavy elements

A theoretical study of the dipole photoelectron angular distribution asymmetry parameter, β, of the 6s, 5s and 4s subshells has been conducted for a range of closed-shell heavy, Hg (Z = 80), Rn (Z = 86), Ra (Z = 88) and superheavy, No (Z = 102), Cn (Z = 112), Og (Z = 118), Ubn (Z = 120) elements to understand the deviation of β from the nonrelativistic value of 2 owing to relativistic effects. It was found that the deviation, strongest in Cooper minimum regions, persists over all energy for all ns subshells, and the deviations increase with Z. Furthermore, three levels of relativistic calculations were performed in order to pinpoint the particular interactions responsible for the details of the behavior of the ns β's as functions of energy, n, and Z and, in addition to the effects of the (relativistic) spin–orbit interaction, interchannel coupling was found to be of crucial importance in the determination of the β parameter in most of the situations studied.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Halide Perovskites and Their Derivatives for Efficient, High‐Resolution Direct Radiation Detection: Design Strategies and Applications

Abstract The past decade has witnessed a rapid rise in the performance of optoelectronic devices based on lead‐halide perovskites (LHPs). The large mobility‐lifetime products and defect tolerance of these materials, essential for optoelectronics, also make them well‐suited for radiation detectors, especially given the heavy elements present, which is essential for strong X‐ray and γ‐ray attenuation. Over the past decade, LHP thick films, wafers, and single crystals have given rise to direct radiation detectors that have outperformed incumbent technologies in terms of sensitivity (reported values up to 3.5 × 10 6 µC Gy air −1 cm −2 ), limit of detection (directly measured values down to 1.5 nGy air s −1 ), along with competitive energy and imaging resolution at room temperature. At the same time, lead‐free perovskite‐inspired materials (e.g., methylammonium bismuth iodide), which have underperformed in solar cells, have recently matched and, in some areas (e.g., in polarization stability), surpassed the performance of LHP detectors. These advances open up opportunities to achieve devices for safer medical imaging, as well as more effective non‐invasive analysis for security, nuclear safety, or product inspection applications. Herein, the principles behind the rapid rises in performance of LHP and perovskite‐inspired material detectors, and how their properties and performance link with critical applications in non‐invasive diagnostics are discussed. The key strategies to engineer the performance of these materials, and the important challenges to overcome to commercialize these new technologies are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pertechnetate/perrhenate–capped Zr/Hf–Dihydroxide Dimers: Elucidating Zr–TcO 4 Co–Mobility in the Nuclear Fuel Cycle

Spent nuclear fuel contains heavy element fission products that must be separated for effective reprocessing for a safe and sustainable nuclear fuel cycle. 93 Zr and 99 Tc are high-yield fission products that co-transport in liquid-liquid extraction processes. Here we seek atomic-level information of this co-extraction process, as well as fundamental knowledge about Zr IV (and Hf IV ) aqueous speciation in the presence of topology-directing ligands such as pertechnetate (TcO 4 – ) and non-radioactive surrogate perrhenate (ReO 4 – ). In this context, we show that the flat tetrameric oxyhydroxyl-cluster [M IV 4 (OH) 8 (H 2 O) 16 ] 8+ (and related polymers) is dissociated by perrhenate/pertechnetate to yield isostructural dimers, M 2 (OH) 2 (XO 4 – ) 6 (H 2 O) 6 • 3H 2 O (M=Zr/Hf IV ; X=Re/Tc VII ), elucidated by single-crystal X-ray diffraction. We used these model compounds to understand the pervasive 93 Zr- 99 Tc coextraction with further speciation studies in water, nitric acid, and tetrabutylphosphate (TBP) -kerosene; where the latter two media are relevant to nuclear fuel reprocessing. SAXS (small angle X-ray scattering), compositional evaluation, and where experimentally feasible, ESI-MS (electrospray ionization mass spectrometry) showed that perrhenate/pertechnetate influence Zr/Hf IV -speciation in water. Here, in Zr-XO 4 solvent extraction studies to simulate fuel reprocessing, we provide evidence that TcO 4 – enhances extraction of Zr IV , and compositional analysis of the extracted metal-complexes (Zr-ReO 4 study) is consistent with the crystallized Zr IV 2 (OH) 2 (Re VII O 4 – ) 6 (H 2 O) 6 •dimer.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Hydration of divalent lanthanides, Sm 2+ and Eu 2+ : A molecular dynamics study with polarizable AMOEBA force field

The chemistry of divalent lanthanides, Ln 2+ , is a growing sub-field of heavy element chemistry owing to new synthetic approaches. However, some theoretical aspects of these unusual cations are currently underdeveloped, especially as they relate to their dynamic properties in solution. In this study, we address the hydration of two of the classical Ln 2+ cations, Sm 2+ and Eu 2+ , using atomic multipole optimized energetic for biomolecular applications (AMOEBA) force fields. These cations have not been parameterized to date with AMOEBA, and few studies are available because of their instability with respect to oxidation in aqueous media. Coordination numbers (CN's) of 8.2 and 8.1 respectively for Sm 2+ and Eu 2+ , and 8.8 for both Sm 3+ and Eu 3+ have been obtained and are in good agreement with the few available AIMD and X-ray absorption fine structures studies. The decreased CN of Ln 2+ compared with Ln 3+ arises from progressive water exchange events that indicates the gradual stabilization of 8-coordinate structures with respect to 9-coordinate geometries. Moreover, the effects of the chloride counter anions on the coordination of Ln 2+ cations have been studied at different chloride concentrations in this work. Lastly, water exchange times of Ln 2+ cations have been calculated to provide a comprehensive understanding of the behavior of Eu 2+ and Sm 2+ in aqueous chloride media.

AMOEBA force field parameterization↗
DOE OSTI2021

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Abstract The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM‐CC calculations with non‐perturbative treatments of spin‐orbit coupling (SO‐CC and EOM‐CC) by partially recovering spin symmetry in the formulations. Example calculations of electronic ground state as well as valence‐excited and core‐excited states for molecules containing heavy elements are presented to demonstrate the applicability and usefulness of the SO‐CC and EOM‐CC methods. Future directions for the development of the SO‐CC and EOM‐CC methods are also discussed. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nuclear β − -decay with statistical de-excitation

he accurate description of nuclear β − -decay has far-reaching consequences for applications spanning nuclear reactors to the creation of heavy elements in astrophysical environments. We present the nuclear particle spectra associated with the β -decay of neutron-rich nuclei calculated with the well benchmarked coupled Quasi-particle Random Phase Approximation and Hauser–Feshbach (QRPA+HF) model. This approach begins with the population of the daughter nucleus via semi-microscopic Gamow-Teller or First-Forbidden strength distributions (QRPA) and follows the statistical de-excitation (HF) until the initial available excitation energy is exhausted. At each stage of de-excitation the emission by neutrons and $γ$-rays is considered obeying quantum mechanical selection rules. For completeness we also provide parsed Auger and Internal Conversion (IC) electron spectra from Evaluated Nuclear Data Files (ENDF). Our results are tabulated and provided in parsable ASCII formatted tables that are suitable for inclusion in various applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Observation of large Rashba spin–orbit coupling at room temperature in compositionally engineered perovskite single crystals and application in high performance photodetectors

Indirect absorption extended below the direct transition edge and increase in carrier lifetime derived from Rashba spin–orbit coupling may advance the optoelectronic applications of metal halide perovskites. Spin-orbit coupling in halide perovskites is due to the presence of heavy elements in their structure. However, when these materials lack an inversion symmetry, for example by the application of strain, spin–orbit coupling becomes odd in the electron’s momentum giving rise to a splitting in the electronic energy bands. Here we report on the observation of a large Rashba splitting of 117 meV at room temperature, as predicted by relativistic first-principles calculations, in halide perovskite single crystals through a facile compositional engineering approach. Partial substitution of organic cations by rubidium in single crystals induces significant indirect absorption and dual peak photoluminescence as a result of a large Rashba splitting. We measured circularly polarized photoluminescence and magneto-photoluminescence in perovskite films printed by single crystals as well as magneto-electroluminescence and magneto-photocurrent in spin-LEDs based on perovskite single crystals. They indicated significant spin-momentum locking due to the large Rashba effect. A hybrid perovskite single crystal photodetector achieved record figures of merit, including detectivity of more than 1.3 × 10 18 Jones which represents a three orders of magnitude improvement compared to the to date record. Furthermore, these findings show that facile compositional engineering of perovskite single crystals holds great promise for further advancing the optoelectronic properties of existing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of potential polyatomic interferences on uranium isotope ratio measurements for the LS-APGD-Orbitrap MS system

The determination of actinide (e.g., U and Pu) content and isotopics is of importance to the nuclear forensics and safeguards communities. However, in the analysis of environmental samples, such as those collected by the International Atomic Energy Agency, uranium measurements can be complicated by isobaric interferences from polyatomic variants of heavy elements (e.g., Pb). This leads to complex, time-consuming sample manipulations (i.e., separations) before determining isotope ratios. An alternative strategy to sample pretreatment is to use high-resolution mass spectrometric platforms during the analysis to fully resolve the uranium isotopes from potential polyatomic interferences, negating the need for prior chemical separation. The liquid sampling - atmospheric pressure glow discharge (LS-APGD) coupled with an Orbitrap mass spectrometer provides a high-resolution (>70,000 m/Δm at m/z 200) inorganic mass spectrometry platform. Further, as a demonstration of the power of this instrumental platform, and indeed, the high-resolution approach in general, uranium isotope ratios were determined in the presence of elemental impurities (e.g., Pb, Pt, Ta, W) commonly encountered with environmental sample swipe analysis, without any prior treatment. Even at elemental impurity concentrations of 1000–5000× relative to uranium, no interference was observed with the 235 U or 238 U signal. In addition, the 235 U/ 238 U isotope ratio for the samples with the concomitants present are within 2 standard deviations of the values obtained without their addition, indicating that these impurities do not impact the determined uranium isotope ratio. These findings represent a significant first step in leveraging the high resolution of the LS-APGD-Orbitrap-MS to overcome isobaric and molecular interferences instead of relying on chemical separations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Total absorption spectroscopy measurement on neutron-rich 74,75 Cu isotopes

This paper reports on the first β-decay study of 74,75 Cu isotopes using the technique of total absorption spectroscopy (TAS). The experiment was performed at the National Superconducting Cyclotron Laboratory at Michigan State University using the Summing NaI(Tl) (SuN) detector. The Cu isotopes are good candidates to probe the single-particle structure in the region because they have one proton outside the Z = 28 shell. Comparing the β-decay intensity distributions in the daughter Zn isotopes to the theoretical predictions provides a stringent test of the calculations. The nuclei in this region are also identified as playing an important role in the astrophysical r-process. Furthermore, the measured β-decay intensity distributions provide essential nuclear physics inputs required to better understand heavy element nucleosynthesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Atomic masses with machine learning for the astrophysical r process

The astrophysical r process plays a vital role in the production of heavy elements. Modeling of the r process is sensitive to masses and further requires knowledge of masses beyond current experimental reach. Therefore, simulations of the r process offer a unique test bed for predicting mass extrapolations. We take a Machine-Learning (ML) approach to model the masses across the entire chart of nuclides. For the first time, we simulate r-process nucleosynthesis with a physics-based ML mass model. We compare simulated abundances to solar data in order to evaluate the model's performance far from stability. The resulting r-process abundances up to thorium and uranium qualitatively match those of the observed solar system abundance pattern, with the characteristic peaks well positioned. We propagate the mass uncertainties obtained from the ML model to r-process abundance yields to estimate an uncertainty band associated with our approach. The size of the uncertainty band is approximately one order of magnitude which aligns with the uncertainty reported using alternative techniques.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Do we owe our existence to gravitational waves?

Two heavy elements essential to human biology are thought to have been produced by the astrophysical r-process, which occurs in neutron-rich environments: iodine is a constituent of thyroid hormones that affect many physiological processes including growth and development, body temperature and heart rate, and bromine is essential for tissue development and architecture. Collisions of neutron stars (kilonovae) have been identified as sources of r-process elements including tellurium, which is adjacent to iodine in the periodic table, and lanthanides. Neutron-star collisions arise from energy loss due to gravitational-wave emission from binary systems, leading us to suggest that gravitational waves have played a key role in enabling human life by producing iodine and bromine. We propose probing this proposal by searching in lunar material for live 129 I deposited by a recent nearby kilonova explosion.

Human biochemistry↗
DOE OSTI2022

Theory of nuclear fission

Atomic nuclei are quantum many-body systems of protons and neutrons held together by strong nuclear forces. Under the proper conditions, nuclei can break into two (sometimes three) fragments which will subsequently decay by emitting particles. This phenomenon is called nuclear fission. Since different fission events may produce different fragmentations, the end-products of all fissions that occurred in a small chemical sample of matter comprise hundreds of different isotopes, including α particles, together with a large number of emitted neutrons, photons, electrons and antineutrinos. The extraordinary complexity of this process, which happens at length scales of the order of a femtometer, mostly takes less than a femtosecond but is not entirely over until all the lingering β decays have completed – which can take years – is a fascinating window into the physics of atomic nuclei. While fission may be more naturally known in the context of its technological applications, it also plays a crucial role in the synthesis of heavy elements in astrophysical environments. In both cases, simulations are needed for the many systems or energies inaccessible to experiments in the laboratory. In this context, the level of accuracy and precision required poses formidable challenges to nuclear theory. Overall, the goal of this article is to provide a comprehensive overview of the theoretical methods employed in the description of nuclear fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗