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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

The nuclear–electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born–Oppenheimer approximation. In this work, we present a strategy to implement the NEO method for periodic electronic structure calculations, particularly focused on multicomponent density functional theory (DFT). The NEO-DFT method is implemented in an all-electron electronic structure code, FHI-aims, using a combination of analytical and numerical integration techniques as well as a resolution of the identity scheme to enhance computational efficiency. After validating this implementation, proof-of-concept applications are presented to illustrate the effects of quantized protons on the physical properties of extended systems, such as two-dimensional materials and liquid–semiconductor interfaces. Specifically, periodic NEO-DFT calculations are performed for a trans-polyacetylene chain, a hydrogen boride sheet, and a titanium oxide–water interface. The zero-point energy effects of the protons as well as electron–proton correlation are shown to noticeably impact the density of states and band structures for these systems. These developments provide a foundation for the application of multicomponent DFT to a wide range of other extended condensed matter systems.

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

Halo effective field theory analysis of one-neutron knockout reactions of Be 11 and C 15

Background: One-nucleon knockout reactions provide insightful information on the single-particle structure of nuclei. When applied to one-neutron halo nuclei, they are purely peripheral, suggesting that they could be properly modeled by describing the projectile within a halo effective field theory (halo-EFT). Purpose: We reanalyze the one-neutron knockout measurements of 11 Be and 15 C —both one-neutron halo nuclei—on beryllium at about 60 MeV/nucleon. We consider halo-EFT descriptions of these nuclei which already provide excellent agreement with breakup and transfer data. Method: Here we include a halo-EFT description of the projectile within an eikonal-based model of the reaction and compare its outcome to existing data. Results: Excellent agreement with experiment is found for both nuclei. The asymptotic normalization coefficients inferred from this comparison confirm predictions from ab initio nuclear-structure calculations and values deduced from transfer data. Conclusions: Halo-EFT can be reliably used to analyze one-neutron knockout reactions measured for halo nuclei and test predictions from state-of-the-art nuclear structure models on these experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Chiral effective field theory calculations of weak transitions in light nuclei

In this work, we report quantum Monte Carlo calculations of weak transitions in A≤10 nuclei, based on the Norfolk two- and three-nucleon chiral interactions, and associated one- and two-body axial currents. Furthermore, we find that the contribution from two-body currents is at the 2–3% level, with the exception of matrix elements entering the rates of 8Li, 8B, and 8He β decay. These matrix elements are suppressed in impulse approximation based on the (leading order) Gamow Teller transition operator alone; two-body currents provide a 20–30% correction, which is, however, insufficient to bring theory in agreement with experimental data. For the other transitions, the agreement with the data is satisfactory, and the results exhibit a negligible to mild model dependence when different combinations of Norfolk interactions are utilized to construct the nuclear wave functions. We report a complete study of two-body weak transition densities which reveals the expected universal behavior of two-body currents at short distances throughout the range of A=3 to A=10 systems considered here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

UV/IR symmetries of the S -matrix and RG flow

The low energy S-matrix which describes non-relativistic scattering arising from finite-range forces has UV/IR symmetries that are hidden in the corresponding effective field theory (EFT) action. Furthermore, it is shown that the S-matrix symmetries are manifest as geometric symmetries of the RG flow of coupling constants in the EFT action in both three and two spatial dimensions. An example is given demonstrating that UV/IR symmetry breaking in the S-matrix implies strong constraints on the RG flow of the coefficients of the corresponding symmetry-breaking operators in the EFT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Quarkonium transport in weakly and strongly coupled plasmas

We report on progress in the nonperturbative understanding of quarkonium dynamics inside a thermal plasma. The time evolution of small-size quarkonium is governed by two-point correlation functions of chromoelectric fields dressed with an adjoint Wilson line, known in this context as generalized gluon distributions (GGDs). The GGDs have been calculated in both weakly and strongly coupled plasmas by using perturbative and holographic methods. Strikingly, the results of our calculations for a strongly coupled plasma indicate that the quarkonium dissociation and recombination rates vanish in the transport descriptions that assume quarkonium undergoes Markovian dynamics. However, this does not imply that the dynamics is trivial. As a starting point to explore the phenomenological consequences of the result at strong coupling, we show a calculation of the Y(1 S ) formation probability in time-dependent perturbation theory. This is a first step towards the development of a transport formalism that includes non-Markovian effects, which, depending on how close the as of yet undetermined nonperturbative QCD result of the GGDs is to the strongly coupled N = 4 SYM result, could very well dominate over the Markovian ones in quark-gluon plasma produced at RHIC and the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spin polarization and correlation of quarks from the glasma

We investigate the interaction of strong color fields in the glasma stage of high-energy nuclear collisions with the spins of quarks and antiquarks. We employ the perturbative solution of the quantum kinetic theory for the spin transport of (massive) quarks in a background color field governed by the linearized Yang-Mills equation and derive expressions for the quark-spin polarization and quark-antiquark spin correlation at small momentum in terms of field correlators. For the Golec-Biernat–Wusthoff dipole distribution the quark-spin polarization vanishes, but the out-of-plane spin correlation of quarks and antiquarks is nonzero. Our order-of-magnitude estimate of the correlation far exceeds that caused by vorticity effects, but does not fully explain the data for vector meson alignment. We identify possible mechanisms that could further increase the predicted spin correlation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Theory Manual for the Reaction Summary Module- SUMMAR

The post-processing module of DIF3D called SUMMAR was created to produce commonly used reactor engineering outputs. It is a optional output option for DIF3D and provides alternative summarizes of power, flux, and neutron balance over the user specified regions and areas. It can also provide isotope-wise microscopic and macroscopic reaction rates along with the effective one-group microscopic cross sections needed for solving the Bateman equations. This report serves as both the theory manual, user guide, and software verification of the SUMMAR module. The methodology and equations for all SUMMAR calculated parameters are presented here and discussed. Then the verification work, based upon simple DIF3D models, is presented to validate the derived equations. The SUMMAR inputs and outputs are detailed and examples are given to demonstrate it.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Radiation Effects on Uranyl Tetrachloro Coordination Compounds: Impact of Lattice Water

Nuclear materials, such as uranium-bearing solids, are exposed to high levels of ionizing radiation throughout the nuclear fuel cycle; thus, it is important to develop a molecular-level understanding of how these materials behave and degrade in the presence of gamma (γ) irradiation. In the current study, three U(VI) tetrachloride complexes, M 2 [UO 2 Cl 4 ]·xH 2 O (where M = K + , Rb + , or Cs + and x = 0 or 2), and their respective chloride salts were exposed to 1–50 kGy of γ radiation using a 60 Co source. Irradiated materials were evaluated by using electron paramagnetic resonance (EPR) and Raman spectroscopy and were further explored by using density functional theory (DFT) methods. EPR spectra of the irradiated materials suggest the formation of a Cl-based radical for both the alkali salts and the uranyl tetrachloride compounds, and DFT calculations provide evidence that the Cl 2 –• radical is formed within these materials. The presence of water in the K + and Rb + compounds leads to additional spectroscopic signatures that could be traced back to water radiolysis and the formation of peroxide and superoxide species. DFT results support the formation of HO 2 • in the lattice and potentially the formation of a [UO 2 Cl 3 (O 2 )] 3– species, highlighting the impact of water within the hydrated material to alter U(VI) speciation by radiolysis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Transition Metal Taggants in UO 2 from First Principles

The incorporation of transition metals into nuclear fuel has gained attention both to improve fuel properties and as a possible nuclear forensics tool. Recent experimental studies by Ulrich et al. and Adorno Lopes et al. have investigated Ni and Fe as candidate transition metal dopants for potential nuclear forensics purposes and found that there is minimal alteration to key UO 2 fuel properties. In the present work, we performed density functional theory (DFT) investigations into possible defect structures for Ni and Fe incorporation. The dynamic stability of these defect structures was validated by calculating the phonon density of states. We found that transition metal incorporation likely occurs via substitution at U sites in the fluorite crystal structure with a nearby O vacancy for charge-balancing, which agrees with experimentally proposed structures. Additionally, this defect structure does not cause long-range alterations to the crystal parameters—an important consideration for use as a nuclear fuel taggant. Future needed work involves computational investigation of additional defect concentrations using larger supercells, additional transition metal charge states, and thermal effects. Such investigations can be carried forward into sintering models for a more complete understanding of the suitability of Ni and Fe as fuel taggants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1977

ADRF experiments using near n.pi pulse strings

Adiabatic demagnetization (ADRF) can be achieved in a dipolar coupled nuclear spin system in solids by applying a string of short RF pulses and gradually modulating the pulse amplitudes or pulse angles. This letter reports an adiabatic inverse polarization effect in solids and a rotary spin echo phenomenon observed in liquids when the pulse angle is gradually changed across integral multiples of pi during a string of RF pulses. The RF pulse sequence used is illustrated along with the NMR signal from a CaF2 single crystal as observed between the RF pulses and the rotary spin echo signal observed in liquid C6F6 for n = 2. The observed effects are explained qualitatively on the basis of average Hamiltonian theory.

Rhim, W. K.↗
DOE OSTI2023

Methodology to Account for Radiation and Temperature Influences on Optical Fibers compaction and Index of Refraction

The effects of radiation induced compaction and index of refraction change can cause significant drift in the measurements from intrinsic fiber optic temperature sensors. The work presented here aims to develop and test a methodology to measure these macroscopic properties that are responsible for the drift in order to correct the measurement. This report discusses the measurement methodology, theory, and sensor construction. Preliminary results from the first irradiation test using this sensor are provided here.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Boosting the interfacial superionic conduction of halide solid electrolytes for all-solid-state batteries

Designing highly conductive and (electro)chemical stable inorganic solid electrolytes using cost-effective materials is crucial for developing all-solid-state batteries. Here, we report halide nanocomposite solid electrolytes (HNSEs) ZrO 2 (-ACl)-A 2 ZrCl 6 (A = Li or Na) that demonstrate improved ionic conductivities at 30 °C, from 0.40 to 1.3 mS cm -1 and from 0.011 to 0.11 mS cm -1 for Li + and Na + , respectively, compared to A 2 ZrCl 6 , and improved compatibility with sulfide solid electrolytes. The mechanochemical method employing Li 2 O for the HNSEs synthesis enables the formation of nanostructured networks that promote interfacial superionic conduction. Via density functional theory calculations combined with synchrotron X-ray and 6 Li nuclear magnetic resonance measurements and analyses, we demonstrate that interfacial oxygen-substituted compounds are responsible for the boosted interfacial conduction mechanism. Compared to state-of-the-art Li 2 ZrCl 6 , the fluorinated ZrO 2 -2Li 2 ZrCl 5 F HNSE shows improved high-voltage stability and interfacial compatibility with Li 6 PS 5 Cl and layered lithium transition metal oxide-based positive electrodes without detrimentally affecting Li + conductivity. We also report the assembly and testing of a Li-In||LiNi 0.88 Co 0.11 Mn 0.01 O 2 all-solid-state lab-scale cell operating at 30 °C and 70 MPa and capable of delivering a specific discharge of 115 mAh g -1 after almost 2000 cycles at 400 mA g -1 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Curvature-slope correlation of nuclear symmetry energy and its imprints on the crust-core transition, radius, and tidal deformability of canonical neutron stars

Background: The nuclear symmetry energy E sym (ρ) encodes information about the energy necessary to make nuclear systems more neutron-rich. While its slope parameter L at the saturation density ρ 0 of nuclear matter has been relatively well constrained by recent astrophysical observations and terrestrial nuclear experiments, its curvature K sym characterizing the E sym (ρ) around 2ρ 0 remains largely unconstrained. Over 520 calculations for E sym (ρ) using various nuclear theories and interactions in the literature have predicted several significantly different K sym –L correlations. Purpose: If a unique K sym –L correlation of E sym (ρ) can be firmly established, it will enable us to progressively better constrain the high-density behavior of E sym (ρ) using the available constraints on its slope parameter L. Here, we investigate if and by how much the different K sym –L correlations may affect neutron star observables. Method: A meta-model of nuclear Equation of States (EOSs) with three representative K sym –L correlation functions is used to generate multiple EOSs for neutron stars. We then examine effects of the K sym –L correlation on the crust-core transition density and pressure as well as the radius and tidal deformation of canonical neutron stars. Results: The K sym –L correlation affects significantly both the crust-core transition density and pressure. It also has strong imprints on the radius and tidal deformability of canonical neutron stars especially at small L values. The available data from LIGO/VIRGO and NICER set some useful limits for the slope L but can not distinguish the three representative K sym –L correlations considered.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Beyond $\rho ^{2/3}$ scaling: microscopic origins and multimessengers of high-density nuclear symmetry energy

The nature and Equation of State (EOS) of dense neutron-rich matter are still very poorly known, while they have broad impacts on many interesting issues in both astrophysics and nuclear physics. In particular, the nuclear symmetry energy $E_{\textrm{sym}}(\rho )$ encoding the cost to make nuclear matter more neutron-rich has been the most uncertain component of the EOS of dense neutron-rich nucleonic matter. It significantly affects the radii, tidal deformations, cooling rates, and frequencies of various oscillation modes of isolated neutron stars as well as the strain amplitude and frequencies of gravitational waves from their mergers, besides its many effects on the structures of nuclei as well as the dynamics and observables of their collisions. Siemens (1970s) observed that $E_{\textrm{sym}}(\rho )$ scales as $(\rho /\rho _0)^{2/3}$ near the saturation density $\rho _0$ of nuclear matter, since both the kinetic part and the potential contribution (quadratic in momentum) exhibit this dependence. The scaling holds if: (1) the nucleon isoscalar potential is quadratic in momentum, and (2) the isovector interaction is weakly density-dependent. After examining many empirical evidences and understanding theoretical findings in the literature, we conclude that: (1) Siemens’ $\rho ^{2/3}$ scaling is robust and serves as a valuable benchmark for both nuclear theories and experiments up to $2\rho _0$ but breaks down at higher densities, (2) Experimental and theoretical findings about $E_{\textrm{sym}}(\rho )$ up to $2\rho _0$ are broadly consistent, but uncertainties remain large for its curvature $K_{\textrm{sym}}(\rho )$ and higher-order parameters, (3) Above $2\rho _0$ , uncertainties grow due to poorly constrained spin-isospin-dependent tensor and three-body forces as well as the resulting nucleon short-range correlations. Looking forward, combining signals from both observations of neutron stars and terrestrial heavy-ion reaction experiments is the most promising path to finally constraining the high-density $E_{\textrm{sym}}(\rho )$ and the EOS of supradense neutron-rich matter. Multiple examples of community efforts to further constrain the high-density $E_{\textrm{sym}}(\rho )$ using both real and mocked data of present and future high-precision observations of neutron stars, as well as heavy-ion collisions involving high-energy rare isotopes, are briefly reviewed.

Li, Bao-An [East Texas A & M Univ., Commerce, TX (↗
DOE OSTI2020

Strong coupling constant and quark masses from lattice QCD

In this paper, we review lattice determinations of the charm- and bottom-quark masses and the strong coupling constant obtained by different methods. We explain how effective field theory approaches, such as Non-Relativistic QCD (NRQCD), potential Non-Relativistic QCD (pNRQCD), Heavy Quark Effective Theory (HQET) and Heavy Meson rooted All- Staggered Chiral Perturbation Theory (HMrASχPT) can help in these determinations. After critically reviewing different lattice results we determine lattice world averages for the strong coupling constant, $α_s(M_Z, N_f=5) = 0.11803^{+0.00047}_{–0.00068}$, as well as for the charm-quark mass, $m_c(m_c, N_f=4) = 1.2735(35)$ GeV, and the bottom-quark mass, $m_b(m_b, N_f=5) = 4.188(10)$ GeV. The above

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphitea

In the event of a nuclear accident, fission products may be released into the environment. The release of 131 I is of particular concern to human health. Iodine can be captured using a number of materials and frequently, this is accomplished with activated carbon impregnated with organic bases. Previous studies have used DFT and the graphite (0001) surface as a surrogate for adsorption, those studies focus on the species I • , I 2 , and CH 3 I. In this work we perform an ab initio study of the adsorption onto the surface of a graphite sheet of I 2 , CH 3 I, and inorganic acidic iodine species (HI, HOI, HIO 2 , and HIO 3 ), which were selected to examine the possible effect of oxidation state on adsorption. The PBE exchange-correlation functional with D3 dispersion was employed. It was found that for molecular iodine, the iodine atoms tended to either situate above the center of a hexagonal site on the graphite or directly atop a carbon atom with the lighter components resting closer to the graphite. For each species the relative binding energies spanned the range of 21–33 kJ mol -1 and graphite-iodine distance was in the range of 3.52–3.93 Å. In all cases we found no significant charge transfer between the iodine species and the graphite, thus we conclude that all the iodine species studied undergo strong physisorption to the graphite.

Ritzmann, Andrew M.↗
DOE OSTI2021

A pushered capsule implosion as an alternate approach to the ignition regime for inertial confinement fusion

We report in inertial confinement fusion, the threshold for ignition is a highly dynamic quantity as the sources and sinks of power in the hot spot can vary rapidly. In this article, we consider the ignition condition as a race between heating and disassembly rates and make use of a prior solution to the fusion hot-spot thermodynamics to develop a Lawson-like ignition criteria for pressure × confinement time (p-τ) vs temperature. Low-Z capsule designs reach the temperature for this threshold using as much of the shell as feasible as ablator but then are limited in τ by low stagnated mass. An alternate approach, the pushered single shell (PSS) design [D. D.-M. Ho, S. MacLaren, and Y. Wang, “High-yield implosions via radiation trapping and high rho-R,” paper presented at the 60th Annual Meeting of the APS Division of Plasma Physics, 2018], introduces a dense inner layer of Mo-Be alloy that is smoothly graded outward to pure Be, increasing the confinement time at stagnation and lowering the temperature requirement at the ignition threshold. Here, we describe a PSS ignition design for the National Ignition Facility and use the theory as well as simulations to compare it with the low-Z capsule approach. Additionally, we show how an adjustment to the design is used to anticipate the effects of mixing at the fuel–ablator interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Probing Early-Time Dynamics and Quark-Gluon Plasma Transport Properties with Photons and Hadrons

In this work, we use a hybrid model which relies on QCD effective kinetic theory - KøMPøST - to dynamically bridge the gap between IP-Glasma initial states and viscous hydrodynamics, for the theoretical interpretation of heavy-ion collision results. The hydrodynamic phase is then followed by dynamical freeze-out handled by UrQMD. It is observed that the new pre-equilibrium/pre-hydro phase does influence the extraction of transport coefficients. We also show how the early dynamics is reflected in photon observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗