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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Semi-microscopic model of pairing in nuclei

A semi-microscopic model for nucleon pairing in nuclei is presented starting from the ab initio BCS gap equation with the Argonne v{sub 18} force and the self-consistent energy density functional method basis characterized by the bare nucleon mass. The BCS theory is formulated in terms of the model space S{sub 0} with the effective pairing interaction calculated from the first principles in the subsidiary space S{sup '}. This effective interaction is supplemented with a small phenomenological addendum containing one phenomenological parameter, universal for all medium and heavy atomic nuclei. We consider the latter as a phenomenological way to take into account approximately both the many-body corrections to the BCS theory and the effective mass effects. For protons, the Coulomb interaction is introduced directly. Calculations made for several isotopic and isotonic chains of semi-magic nuclei are compared with empirical gap values derived from odd-even mass differences. The average disagreement is of the order of 0.1--0.2 MeV. The role of the self-consistent basis is analyzed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Microscopic cluster model of {alpha}+n, {alpha}+p, {alpha}+ {sup 3}He, and {alpha}+{alpha} elastic scattering from a realistic effective nuclear interaction

An effective nucleon-nucleon interaction adapted to cluster-model calculations of collisions is derived from the realistic Argonne potential AV18 with the unitary correlation operator method. The unitary correlation is determined from the {alpha}+{alpha} elastic phase shifts calculated in a cluster approach by the generator coordinate method coupled with the microscopic R-matrix method. With this interaction, the elastic phase shifts for the {alpha}+n, {alpha}+p, and {alpha}+{sup 3}He collisions are calculated within the same model. Without further adjustment, a good agreement with experimental data is obtained with a small model space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Generalized density matrix reexamined: Microscopic approach to collective dynamics in soft spherical nuclei

The generalized density matrix method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher-order anharmonicities are obtained consistently with the lowest-order results, the mean field (Hartree-Fock-Bogoliubov equation), and the harmonic potential (quasiparticle random-phase approximation). The method is applied to soft spherical nuclei, where the anharmonicities are essential for restoring the stability of the system, as the harmonic potential becomes small or negative. The approach is tested in three models of increasing complexity: the Lipkin model, model with factorizable forces, and the quadrupole plus pairing model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

7D-folding integral in a density-dependent microscopic optical model potential for nucleon-nucleus scattering

Microscopic optical model potentials, based on density-dependent effective interactions, involve multidimensional integrals to account for the full Fermi motion of the target struck nucleon throughout the nucleus. If a spherical matter distribution is assumed, then each matrix element of the optical potential requires the evaluation of seven-dimensional integrals. In this work we provide a full account of these integrals, retaining the genuine off-shell structure of the nucleon-nucleon effective interaction. The evaluation is based on the asymptotic separation of the optical model potential for nucleon-nucleus scattering in momentum space, where the potential is split into a free t-matrix contribution and another which depends exclusively on the gradient of the density-dependent g matrix. The calculated potentials, based on the Paris nucleon-nucleon (NN) potential, are applied to proton elastic scattering from {sup 16}O and {sup 90}Zr at beam energies between 30 and 65 MeV. The results were compared with two approximations to the unabridged expression, revealing moderate differences among their scattering observables. When comparing with results based on the Argonne v{sub 18} NNpotential, these differences appear smaller than those attainable by the choice of the internucleon potential.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Microscopic self-energy calculations and dispersive optical-model potentials

Nucleon self-energies for {sup 40,48,60}Ca isotopes are generated with the microscopic Faddeev-random-phase approximation (FRPA). These self-energies are compared with potentials from the dispersive optical model (DOM) that were obtained from fitting elastic-scattering and bound-state data for {sup 40,48}Ca. The ab initio FRPA is capable of explaining many features of the empirical DOM potentials including their nucleon asymmetry dependence. The comparison furthermore provides several suggestions to improve the functional form of the DOM potentials, including among others the exploration of parity and angular momentum dependence. The nonlocality of the FRPA imaginary self-energy, illustrated by a substantial orbital angular momentum dependence, suggests that future DOM fits should consider this feature explicitly. The roles of the nucleon-nucleon tensor force and charge-exchange component in generating the asymmetry dependence of the FRPA self-energies are explored. The global features of the FRPA self-energies are not strongly dependent on the choice of realistic nucleon-nucleon interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Microscopic modeling of mass and charge distributions in the spontaneous fission of 240 Pu

We propose a methodology to calculate microscopically the mass and charge distributions of spontaneous fission yields. We combine the multidimensional minimization of collective action for fission with stochastic Langevin dynamics to track the relevant fission paths from the ground-state configuration up to scission. The nuclear potential energy and collective inertia governing the tunneling motion are obtained with nuclear density functional theory in the collective space of shape deformations and pairing. As a result, we obtain a quantitative agreement with experimental data and find that both the charge and mass distributions in the spontaneous fission of 240 Pu are sensitive both to the dissipation in collective motion and to adiabatic fission characteristics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Hauser-Feshbach fission fragment de-excitation with calculated macroscopic-microscopic mass yields

The Hauser-Feshbach statistical model is applied to the de-excitation of primary fission fragments using input mass yields calculated with macroscopic-microscopic models of the potential energy surface. We test the sensitivity of the prompt fission observables to the input mass yields for two important reactions, 235 U (n th , f) and 239 Pu (n th , f) , for which good experimental data exist. General traits of the mass yields, such as the location of the peaks and their widths, can impact both the prompt neutron and γ-ray multiplicities, as well as their spectra. Specifically, we use several mass yields to determine a linear correlation between the calculated prompt neutron multiplicity $\bar{v}$ and the average heavy-fragment mass $\langle$A h $\rangle$ of the input mass yields ∂$\bar{v}$/∂ $\langle$A h $\rangle$ = ± 0.1 (n / f )/u . The mass peak width influences the correlation between the total kinetic energy of the fission fragments and the total number of prompt neutrons emitted, $\bar{v}_T$ ( TKE ) . Finally, typical biases on prompt particle observables from using calculated mass yields instead of experimental ones are δ$\bar{v}$ = 4 % for the average prompt neutron multiplicity, δ$\overline{M}_γ$ = 1% for the average prompt γ-ray multiplicity, δ$\bar{ε}$ $LAB\atop{n}$ = 1 % for the average outgoing neutron energy, δ$\bar{ε}_γ$ = 1 % for the average γ-ray energy, and δ $\langle$TKE$\rangle$ = 0.4 % for the average total kinetic energy of the fission fragments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: In this study, we seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240 Pu . Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. In conclusion, this result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Microscopic optical potentials for calcium isotopes

We construct nucleonic microscopic optical potentials by combining the Green's function approach with the coupled-cluster method for 40 Ca and 48 Ca. For the computation of the ground states of 40 Ca and 48 Ca, we use the coupled-cluster method in the singles-and-doubles approximation, while for the A = ±1 nuclei we use particle-attached and particle-removed equation-of-motion method truncated at two-particle–one-hole and one-particle–two-hole excitations, respectively. Our calculations are based on the chiral nucleon-nucleon and three-nucleon interaction NNLO sat , which reproduces the charge radii of 40 Ca and 48 Ca, and the chiral nucleon-nucleon interaction NNLO opt . In all cases considered here, we observe that the overall form of the neutron scattering cross section is reproduced for both interactions, but the imaginary part of the potential, which reflects the loss of flux in the elastic channel, is negligible. Furthermore, the latter points to neglected many-body correlations that would appear beyond the coupled-cluster truncation level considered in this work. We show that, by artificially increasing the parameter η in the Green's function, practical results can be further improved.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Does the vacuum gravitate on microscopic scales? Rydberg atoms indicate probably not

The cosmological constant presents one of the most fascinating and confounding problems in physics. A straightforward, seemingly robust prediction of quantum mechanics and general relativity is that the vacuum energy gravitates. Therefore, the cosmological constant should be enormous. It is minuscule. Since there is no understanding of why the cosmological constant is so small, it is important to test this idea in many different situations. In particular, given the span of distances in astronomy and particle physics, it is vital to test the gravitation of vacuum energy on as many distance scales as we can. Rydberg atoms open up a new set of distances for exploration. It is satisfying to measure the cosmological constant with an atom, but its main significance is extending measurements to microscopic distances. Here, too, there is no evidence of the gravitation of the vacuum. At scales of a micron and less, we place a limit of 7 GeV on the scale of gravitating vacuum energy, well below the scale of 100 GeV of the Standard Model of particle physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

How macroscopic limits on neutron-star baryon loss yield microscopic limits on non-standard-model baryon decay

We investigate how our baryon-loss limits from anomalous binary-pulsar period lengthening can be interpreted microscopically to yield specific constraints on the particle physics of baryon number violation within a neutron star. We focus on the possibility of anomalous baryon disappearance via dark baryon processes and on scenarios in which the produced dark-sector particles do not survive to influence the response of the star to baryon-number-violating effects. We flesh out the conditions for which this may occur, as well as other key assumptions. We then turn to the analysis of particle processes in the dense nuclear medium found at the core of a neutron star, employing the techniques of relativistic mean-field theory. Using our study of in-medium effects and limits on macroscopic baryon number violation, we extract limits on in-vacuum baryon-number-violating processes, and we determine them for various equations of state. We conclude by noting the implications of our results for models of dark-sector-enabled baryogenesis. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions

We theoretically study thermally activated “in cage” elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. The analysis is based on a microscopic theory formulated at the particle trajectory level built on the dynamic free energy concept and an explicit treatment of how attractive forces control the formation and lifetime of physical bonds. Mean time scales for bond breaking, the early stage of cage escape, and non-Fickian displacement by a fixed amount are analyzed in the repulsive glass, bonded repulsive (attractive) glass, fluid, and dense gel regimes. The theory predicts a strong length-scale-dependent growth of these time scales with attractive force strength at fixed packing fraction, a much weaker slowing down with density at fixed attraction strength, and a strong decoupling of the shorter bond breaking time with the other two time scales that are controlled mainly by perturbed steric caging. All results are in good accord with simulations, and additional testable predictions are made. In conclusion, the classic statistical mechanical projection approximation of replacing all bare attractive and repulsive forces with a single effective force determined by pair structure incurs major errors for describing processes associated with thermally activated escape from transiently localized states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microscopic ergodicity breaking governs the emergence and evolution of elasticity in glass-forming nanoclay suspensions

We report a study combining x-ray photon correlation spectroscopy (XPCS) with in situ rheology to investigate the microscopic dynamics and mechanical properties of aqueous suspensions of the synthetic hectorite clay Laponite, which is composed of charged, nanometer-scale, disk-shaped particles. The suspensions, with particle concentrations ranging from 3.25 to 3.75 wt%, evolve over time from a fluid to a soft glass that displays aging behavior. The XPCS measurements characterize the localization of the particles during the formation and aging of the soft-glass state. The fraction of localized particles f 0 increases rapidly during the early formation stage and grows more slowly during subsequent aging, while the characteristic localization length r loc steadily de- creases. Despite the strongly varying rates of aging at different concentrations, both f 0 and r loc scale with the elastic shear modulus G' in a manner independent of concentration. During the later aging stage, the scaling between r loc and G' agrees quantitatively with a prediction of naive mode coupling theory. Breakdown of agreement with the theory during the early formation stage indi- cates the prevalence of dynamic heterogeneity, suggesting the soft solid forms through precursors of dynamically localized clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Validity of path thermodynamic description of reactive systems: Microscopic simulations

Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An alternative stochastic modeling has recently been proposed to overcome this limitation. These two ways of modeling reactive systems are in principle incompatible. Here, the question thus arises about choosing the appropriate type of modeling to be used in practical situations. In the absence of sufficiently accurate experimental results, one way to address this issue is through the microscopic simulation of reactive fluids, usually based on hard-sphere dynamics in the Boltzmann limit. In this paper, we show that results obtained through such simulations unambiguously confirm the predictions of traditional stochastic modeling, invalidating a recently proposed alternative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Regular Scanning Tunneling Microscope Tips can be Intrinsically Chiral

We report our discovery that regular scanning tunneling microscope tips can themselves be chiral. This chirality leads to differences in electron tunneling efficiencies through left- and right-handed molecules, and, when using the tip to electrically excite molecular rotation, large differences in rotation rate were observed which correlated with molecular chirality. As scanning tunneling microscopy is a widely used technique, this result may have unforeseen consequences for the measurement of asymmetric surface phenomena in a variety of important fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Microscopic Calculation of the {sup 3}He({alpha},{gamma}){sup 7}Be and {sup 3}H({alpha},{gamma}){sup 7}Li Capture Cross Sections Using Realistic Interactions

The radiative capture cross sections for the {sup 3}He({alpha},{gamma}){sup 7}Be and {sup 3}H({alpha},{gamma}){sup 7}Li reactions are calculated in the fully microscopic fermionic molecular dynamics approach using a realistic effective interaction that reproduces the nucleon-nucleon scattering data. At large distances bound and scattering states are described by antisymmetrized products of {sup 4}He and {sup 3}He/{sup 3}H ground states. At short distances the many-body Hilbert space is extended with additional many-body wave functions needed to represent polarized clusters and shell-model-like configurations. Properties of the bound states are described well, as are the scattering phase shifts. The calculated S factor for the {sup 3}He({alpha},{gamma}){sup 7}Be reaction agrees very well with recent experimental data in both absolute normalization and energy dependence. In the case of the {sup 3}H({alpha},{gamma}){sup 7}Li reaction the calculated S factor is larger than available experimental data by about 15%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Microscopic Theory of Resonant Soft-X-Ray Scattering in Materials with Charge Order: The Example of Charge Stripes in High-Temperature Cuprate Superconductors

In this work, we present a microscopic theory of resonant soft-x-ray scattering that accounts for the delocalized character of valence electrons. Unlike past approaches based on local form factors, our functional determinant method treats realistic band structures. This method builds upon earlier theoretical work in mesoscopic physics and accounts for excitonic effects as well as the orthogonality catastrophe arising from interaction between the core hole and the valence band electrons. We show that the two-peak structure observed near the O K edge of stripe-ordered La 1.875 Ba 0.125 CuO 4 is due to dynamical nesting within the canonical cuprate band structure. Our results provide evidence for reasonably well-defined, high-energy quasiparticles in cuprates and establish resonant soft-x-ray scattering as a bulk-sensitive probe of the electron quasiparticles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Microscopic Theory for the Role of Attractive Forces in the Dynamics of Supercooled Liquids

We formulate a microscopic, no adjustable parameter, theory of activated relaxation in supercooled liquids directly in terms of the repulsive and attractive forces within the framework of pair correlations. Under isochoric conditions, attractive forces can nonperturbatively modify slow dynamics, but at high enough density their influence vanishes. Under isobaric conditions, attractive forces play a minor role. High temperature apparent Arrhenius behavior and density-temperature scaling are predicted. Furthermore, our results are consistent with recent isochoric simulations and isobaric experiments on a deeply supercooled molecular liquid. The approach can be generalized to treat colloidal gelation and glass melting, and other soft matter slow dynamics problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗