WorldWideScience

Sample records for initio shell model

  1. Ab Initio Symmetry-Adapted No-Core Shell Model

    International Nuclear Information System (INIS)

    Draayer, J P; Dytrych, T; Launey, K D

    2011-01-01

    A multi-shell extension of the Elliott SU(3) model, the SU(3) symmetry-adapted version of the no-core shell model (SA-NCSM), is described. The significance of this SA-NCSM emerges from the physical relevance of its SU(3)-coupled basis, which – while it naturally manages center-of-mass spuriosity – provides a microscopic description of nuclei in terms of mixed shape configurations. Since typically configurations of maximum spatial deformation dominate, only a small part of the model space suffices to reproduce the low-energy nuclear dynamics and hence, offers an effective symmetry-guided framework for winnowing of model space. This is based on our recent findings of low-spin and high-deformation dominance in realistic NCSM results and, in turn, holds promise to significantly enhance the reach of ab initio shell models.

  2. In-medium no-core shell model for ab initio nuclear structure calculations

    International Nuclear Information System (INIS)

    Gebrerufael, Eskendr

    2017-01-01

    In this work, we merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multi-reference in-medium similarity renormalization group (IM-SRG), to define a novel many-body approach for the comprehensive description of ground and excited states of closed- and open-shell medium-mass nuclei. Building on the key advantages of the two methods - the decoupling of excitations at the many-body level in the IM-SRG, and the exact diagonalization in the NCSM applicable up to medium-light nuclei - their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. The efficiency and rapid model-space convergence of the new approach make it ideally suited for ab initio studies of ground and low-lying excited states of nuclei up to the medium-mass regime. Interactions constructed within the framework of chiral effective field theory provide an excellent opportunity to describe properties of nuclei from first principles, i.e., rooted in quantum chromodynamics, they overcome the lack of predictive power of phenomenological potentials. The hard core of these interactions causes strong short-range correlations, which we soften by using the similarity-renormalization-group transformation that accelerates the model-space convergence of many-body calculations. Three-nucleon effects, which are mandatory for the correct description of bulk properties of nuclei, are included in our calculations by using the normal-ordered two-body approximation, which has been shown to be sufficient to capture the main effects of the three-nucleon interaction. Using these interactions, we analyze energies of ground and excited states in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. Furthermore, we study the Hoyle state in 12 C - a three-alpha cluster state that cannot be converged in standard NCSM

  3. Cluster form factor calculation in the ab initio no-core shell model

    International Nuclear Information System (INIS)

    Navratil, Petr

    2004-01-01

    We derive expressions for cluster overlap integrals or channel cluster form factors for ab initio no-core shell model (NCSM) wave functions. These are used to obtain the spectroscopic factors and can serve as a starting point for the description of low-energy nuclear reactions. We consider the composite system and the target nucleus to be described in the Slater determinant (SD) harmonic oscillator (HO) basis while the projectile eigenstate to be expanded in the Jacobi coordinate HO basis. This is the most practical case. The spurious center of mass components present in the SD bases are removed exactly. The calculated cluster overlap integrals are translationally invariant. As an illustration, we present results of cluster form factor calculations for 5 He vertical bar 4 He+n>, 5 He vertical bar 3 H+d>, 6 Li vertical bar 4 He+d>, 6 Be vertical bar 3 He+ 3 He>, 7 Li vertical bar 4 He+ 3 H>, 7 Li vertical bar 6 Li+n>, 8 Be vertical bar 6 Li+d>, 8 Be vertical bar 7 Li+p>, 9 Li vertical bar 8 Li+n>, and 13 C vertical bar 12 C+n>, with all the nuclei described by multi-(ℎ/2π)Ω NCSM wave functions

  4. Ab Initio Study of 40Ca with an Importance Truncated No-Core Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Roth, R; Navratil, P

    2007-05-22

    We propose an importance truncation scheme for the no-core shell model, which enables converged calculations for nuclei well beyond the p-shell. It is based on an a priori measure for the importance of individual basis states constructed by means of many-body perturbation theory. Only the physically relevant states of the no-core model space are considered, which leads to a dramatic reduction of the basis dimension. We analyze the validity and efficiency of this truncation scheme using different realistic nucleon-nucleon interactions and compare to conventional no-core shell model calculations for {sup 4}He and {sup 16}O. Then, we present the first converged calculations for the ground state of {sup 40}Ca within no-core model spaces including up to 16{h_bar}{Omega}-excitations using realistic low-momentum interactions. The scheme is universal and can be easily applied to other quantum many-body problems.

  5. Charge radii and electromagnetic moments of Li and Be isotopes from the ab initio no-core shell model

    International Nuclear Information System (INIS)

    Forssen, C.; Caurier, E.; Navratil, P.

    2009-01-01

    Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole and magnetic-dipole moments are in good agreement with experimental results with the exception of the 11 Li charge radius. The magnetic moments are in particular well described, whereas the absolute magnitudes of the quadrupole moments are about 10% too small. The small magnitude of the 6 Li quadrupole moment is reproduced, and with the CD-Bonn NN potential, also its correct sign

  6. Ab initio translationally invariant nonlocal one-body densities from no-core shell-model theory

    Science.gov (United States)

    Burrows, M.; Elster, Ch.; Popa, G.; Launey, K. D.; Nogga, A.; Maris, P.

    2018-02-01

    Background: It is well known that effective nuclear interactions are in general nonlocal. Thus if nuclear densities obtained from ab initio no-core shell-model (NCSM) calculations are to be used in reaction calculations, translationally invariant nonlocal densities must be available. Purpose: Though it is standard to extract translationally invariant one-body local densities from NCSM calculations to calculate local nuclear observables like radii and transition amplitudes, the corresponding nonlocal one-body densities have not been considered so far. A major reason for this is that the procedure for removing the center-of-mass component from NCSM wave functions up to now has only been developed for local densities. Results: A formulation for removing center-of-mass contributions from nonlocal one-body densities obtained from NCSM and symmetry-adapted NCSM (SA-NCSM) calculations is derived, and applied to the ground state densities of 4He, 6Li, 12C, and 16O. The nonlocality is studied as a function of angular momentum components in momentum as well as coordinate space. Conclusions: We find that the nonlocality for the ground state densities of the nuclei under consideration increases as a function of the angular momentum. The relative magnitude of those contributions decreases with increasing angular momentum. In general, the nonlocal structure of the one-body density matrices we studied is given by the shell structure of the nucleus, and cannot be described with simple functional forms.

  7. Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

    Science.gov (United States)

    Casali, R. A.; Lasave, J.; Caravaca, M. A.; Koval, S.; Ponce, C. A.; Migoni, R. L.

    2013-04-01

    The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11-C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.

  8. Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

    International Nuclear Information System (INIS)

    Casali, R A; Ponce, C A; Lasave, J; Koval, S; Migoni, R L; Caravaca, M A

    2013-01-01

    The pressure dependences of the structural, thermoelastic and vibrational properties of SnO 2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl 2 -type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO 2 . A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure P c . A zone-center phonon of B 1g symmetry in the rutile phase involves such rotation and softens on approaching P c . It becomes an A g mode which stabilizes with increasing pressure in the CaCl 2 phase. This behavior, together with the softening of the shear modulus (C 11 −C 12 )/2 related to the orthorhombic distortion, allows a precise determination of a value for P c . An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B 1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model. (paper)

  9. Ab initio results for intermediate-mass, open-shell nuclei

    Science.gov (United States)

    Baker, Robert B.; Dytrych, Tomas; Launey, Kristina D.; Draayer, Jerry P.

    2017-01-01

    A theoretical understanding of nuclei in the intermediate-mass region is vital to astrophysical models, especially for nucleosynthesis. Here, we employ the ab initio symmetry-adapted no-core shell model (SA-NCSM) in an effort to push first-principle calculations across the sd-shell region. The ab initio SA-NCSM's advantages come from its ability to control the growth of model spaces by including only physically relevant subspaces, which allows us to explore ultra-large model spaces beyond the reach of other methods. We report on calculations for 19Ne and 20Ne up through 13 harmonic oscillator shells using realistic interactions and discuss the underlying structure as well as implications for various astrophysical reactions. This work was supported by the U.S. NSF (OCI-0904874 and ACI -1516338) and the U.S. DOE (DE-SC0005248), and also benefitted from the Blue Waters sustained-petascale computing project and high performance computing resources provided by LSU.

  10. No-Core Shell Model and Reactions

    International Nuclear Information System (INIS)

    Navratil, P; Ormand, W E; Caurier, E; Bertulani, C

    2005-01-01

    There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+ 6 Li and 6 He+p scattering as well as a calculation of the astrophysically important 7 Be(p, γ) 8 B S-factor

  11. Importance-truncated shell model for multi-shell valence spaces

    Energy Technology Data Exchange (ETDEWEB)

    Stumpf, Christina; Vobig, Klaus; Roth, Robert [Institut fuer Kernphysik, TU Darmstadt (Germany)

    2016-07-01

    The valence-space shell model is one of the work horses in nuclear structure theory. In traditional applications, shell-model calculations are carried out using effective interactions constructed in a phenomenological framework for rather small valence spaces, typically spanned by one major shell. We improve on this traditional approach addressing two main aspects. First, we use new effective interactions derived in an ab initio approach and, thus, establish a connection to the underlying nuclear interaction providing access to single- and multi-shell valence spaces. Second, we extend the shell model to larger valence spaces by applying an importance-truncation scheme based on a perturbative importance measure. In this way, we reduce the model space to the relevant basis states for the description of a few target eigenstates and solve the eigenvalue problem in this physics-driven truncated model space. In particular multi-shell valence spaces are not tractable otherwise. We combine the importance-truncated shell model with refined extrapolation schemes to approximately recover the exact result. We present first results obtained in the importance-truncated shell model with the newly derived ab initio effective interactions for multi-shell valence spaces, e.g., the sdpf shell.

  12. Ab initio model of porous periclase

    International Nuclear Information System (INIS)

    Drummond, Neil D.; Swift, Damian C.; Ackland, Graeme J.

    2004-01-01

    A two-phase equilibrium equation of state (EOS) for periclase (MgO) was constructed using ab initio quantum mechanics, including a rigorous calculation of quasiharmonic phonon modes. Much of the shock wave data reported for periclase is on porous material. We compared the theoretical EOS with porous data using a simple 'snowplough' treatment and also a model using finite equilibration rates suitable for continuum mechanics simulations. (This model has been applied previously to various heterogeneous explosives as well as other porous materials.) The results were consistent and matched the data well at pressures above the regime affected by strength - and ramp-wave formation - during compaction. Ab initio predictions of the response of porous material have been cited recently as a novel and advanced capability; we feel that this is a fairly routine extension to established ab initio techniques

  13. Temporal structures in shell models

    DEFF Research Database (Denmark)

    Okkels, F.

    2001-01-01

    The intermittent dynamics of the turbulent Gledzer, Ohkitani, and Yamada shell-model is completely characterized by a single type of burstlike structure, which moves through the shells like a front. This temporal structure is described by the dynamics of the instantaneous configuration of the shell...

  14. Cooperative effects in spherical spasers: Ab initio analytical model

    Science.gov (United States)

    Bordo, V. G.

    2017-06-01

    A fully analytical semiclassical theory of cooperative optical processes which occur in an ensemble of molecules embedded in a spherical core-shell nanoparticle is developed from first principles. Both the plasmonic Dicke effect and spaser generation are investigated for the designs in which a shell/core contains an arbitrarily large number of active molecules in the vicinity of a metallic core/shell. An essential aspect of the theory is an ab initio account of the feedback from the core/shell boundaries which significantly modifies the molecular dynamics. The theory provides rigorous, albeit simple and physically transparent, criteria for both plasmonic superradiance and surface plasmon generation.

  15. Shell model and spectroscopic factors

    International Nuclear Information System (INIS)

    Poves, P.

    2007-01-01

    In these lectures, I introduce the notion of spectroscopic factor in the shell model context. A brief review is given of the present status of the large scale applications of the Interacting Shell Model. The spectroscopic factors and the spectroscopic strength are discussed for nuclei in the vicinity of magic closures and for deformed nuclei. (author)

  16. Conventional shell model: some issues

    International Nuclear Information System (INIS)

    Vallieres, M.; Pan, X.W.; Feng, D.H.; Novoselsky, A.

    1997-01-01

    We discuss some important issues in shell-model calculations related to the effective interactions used in different regions of the periodic table; in particular the quality of different interactions is discussed, as well as the mass dependence of the interactions. Mention is made of the recently developed Drexel University shell-model (DUSM). (orig.)

  17. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  18. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.; Dean, D.J.; Langanke, K.

    1997-01-01

    We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo (SMMC) methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, the thermal and rotational behavior of rare-earth and γ-soft nuclei, and the calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. (orig.)

  19. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.

    1996-01-01

    We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, thermal behavior of γ-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs

  20. Recent Developments in No-Core Shell-Model Calculations

    International Nuclear Information System (INIS)

    Navratil, P.; Quaglioni, S.; Stetcu, I.; Barrett, B.R.

    2009-01-01

    We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.

  1. Recent Developments in No-Core Shell-Model Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R

    2009-03-20

    We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.

  2. Shell Models of Superfluid Turbulence

    International Nuclear Information System (INIS)

    Wacks, Daniel H; Barenghi, Carlo F

    2011-01-01

    Superfluid helium consists of two inter-penetrating fluids, a viscous normal fluid and an inviscid superfluid, coupled by a mutual friction. We develop a two-fluid shell model to study superfluid turbulence and investigate the energy spectra and the balance of fluxes between the two fluids in a steady state. At sufficiently low temperatures a 'bottle-neck' develops at high wavenumbers suggesting the need for a further dissipative effect, such as the Kelvin wave cascade.

  3. Ab initio and kinetic modeling studies of formic acid oxidation

    DEFF Research Database (Denmark)

    Marshall, Paul; Glarborg, Peter

    2015-01-01

    A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...

  4. New-generation Monte Carlo shell model for the K computer era

    International Nuclear Information System (INIS)

    Shimizu, Noritaka; Abe, Takashi; Yoshida, Tooru; Otsuka, Takaharu; Tsunoda, Yusuke; Utsuno, Yutaka; Mizusaki, Takahiro; Honma, Michio

    2012-01-01

    We present a newly enhanced version of the Monte Carlo shell-model (MCSM) method by incorporating the conjugate gradient method and energy-variance extrapolation. This new method enables us to perform large-scale shell-model calculations that the direct diagonalization method cannot reach. This new-generation framework of the MCSM provides us with a powerful tool to perform very advanced large-scale shell-model calculations on current massively parallel computers such as the K computer. We discuss the validity of this method in ab initio calculations of light nuclei, and propose a new method to describe the intrinsic wave function in terms of the shell-model picture. We also apply this new MCSM to the study of neutron-rich Cr and Ni isotopes using conventional shell-model calculations with an inert 40 Ca core and discuss how the magicity of N = 28, 40, 50 remains or is broken. (author)

  5. Isogeometric shell formulation based on a classical shell model

    KAUST Repository

    Niemi, Antti

    2012-09-04

    This paper constitutes the first steps in our work concerning isogeometric shell analysis. An isogeometric shell model of the Reissner-Mindlin type is introduced and a study of its accuracy in the classical pinched cylinder benchmark problem presented. In contrast to earlier works [1,2,3,4], the formulation is based on a shell model where the displacement, strain and stress fields are defined in terms of a curvilinear coordinate system arising from the NURBS description of the shell middle surface. The isogeometric shell formulation is implemented using the PetIGA and igakit software packages developed by the authors. The igakit package is a Python package used to generate NURBS representations of geometries that can be utilised by the PetIGA finite element framework. The latter utilises data structures and routines of the portable, extensible toolkit for scientific computation (PETSc), [5,6]. The current shell implementation is valid for static, linear problems only, but the software package is well suited for future extensions to geometrically and materially nonlinear regime as well as to dynamic problems. The accuracy of the approach in the pinched cylinder benchmark problem and present comparisons against the h-version of the finite element method with bilinear elements. Quadratic, cubic and quartic NURBS discretizations are compared against the isoparametric bilinear discretization introduced in [7]. The results show that the quadratic and cubic NURBS approximations exhibit notably slower convergence under uniform mesh refinement as the thickness decreases but the quartic approximation converges relatively quickly within the standard variational framework. The authors future work is concerned with building an isogeometric finite element method for modelling nonlinear structural response of thin-walled shells undergoing large rigid-body motions. The aim is to use the model in a aeroelastic framework for the simulation of flapping wings.

  6. Statistics and the shell model

    International Nuclear Information System (INIS)

    Weidenmueller, H.A.

    1985-01-01

    Starting with N. Bohr's paper on compound-nucleus reactions, we confront regular dynamical features and chaotic motion in nuclei. The shell-model and, more generally, mean-field theories describe average nuclear properties which are thus identified as regular features. The fluctuations about the average show chaotic behaviour of the same type as found in classical chaotic systems upon quantisation. These features are therefore generic and quite independent of the specific dynamics of the nucleus. A novel method to calculate fluctuations is discussed, and the results of this method are described. (orig.)

  7. Isogeometric shell formulation based on a classical shell model

    KAUST Repository

    Niemi, Antti; Collier, Nathan; Dalcí n, Lisandro D.; Ghommem, Mehdi; Calo, Victor M.

    2012-01-01

    The authors future work is concerned with building an isogeometric finite element method for modelling nonlinear structural response of thin-walled shells undergoing large rigid-body motions. The aim is to use the model in a aeroelastic framework for the simulation of flapping wings.

  8. Shell-model Monte Carlo simulations of the BCS-BEC crossover in few-fermion systems

    DEFF Research Database (Denmark)

    Zinner, Nikolaj Thomas; Mølmer, Klaus; Özen, C.

    2009-01-01

    We study a trapped system of fermions with a zero-range two-body interaction using the shell-model Monte Carlo method, providing ab initio results for the low particle number limit where mean-field theory is not applicable. We present results for the N-body energies as function of interaction...

  9. Quark shell model using projection operators

    International Nuclear Information System (INIS)

    Ullah, N.

    1988-01-01

    Using the projection operators in the quark shell model, the wave functions for proton are calculated and expressions for calculating the wave function of neutron and also magnetic moment of proton and neutron are derived. (M.G.B.)

  10. Ab initio thermodynamic model for magnesium carbonates and hydrates.

    Science.gov (United States)

    Chaka, Anne M; Felmy, Andrew R

    2014-09-04

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  11. Extensions to a nonlinear finite-element axisymmetric shell model based on Reissner's shell theory

    International Nuclear Information System (INIS)

    Cook, W.A.

    1981-01-01

    Extensions to shell analysis not usually associated with shell theory are described in this paper. These extensions involve thick shells, nonlinear materials, a linear normal stress approximation, and a changing shell thickness. A finite element shell-of-revolution model has been developed to analyze nuclear material shipping containers under severe impact conditions. To establish the limits for this shell model, the basic assumptions used in its development were studied; these are listed in this paper. Several extensions were evident from the study of these limits: a thick shell, a plastic hinge, and a linear normal stress

  12. Open source integrated modeling environment Delta Shell

    Science.gov (United States)

    Donchyts, G.; Baart, F.; Jagers, B.; van Putten, H.

    2012-04-01

    In the last decade, integrated modelling has become a very popular topic in environmental modelling since it helps solving problems, which is difficult to model using a single model. However, managing complexity of integrated models and minimizing time required for their setup remains a challenging task. The integrated modelling environment Delta Shell simplifies this task. The software components of Delta Shell are easy to reuse separately from each other as well as a part of integrated environment that can run in a command-line or a graphical user interface mode. The most components of the Delta Shell are developed using C# programming language and include libraries used to define, save and visualize various scientific data structures as well as coupled model configurations. Here we present two examples showing how Delta Shell simplifies process of setting up integrated models from the end user and developer perspectives. The first example shows coupling of a rainfall-runoff, a river flow and a run-time control models. The second example shows how coastal morphological database integrates with the coastal morphological model (XBeach) and a custom nourishment designer. Delta Shell is also available as open-source software released under LGPL license and accessible via http://oss.deltares.nl.

  13. Shell model calculations for exotic nuclei

    International Nuclear Information System (INIS)

    Brown, B.A.; Wildenthal, B.H.

    1991-01-01

    A review of the shell-model approach to understanding the properties of light exotic nuclei is given. Binding energies including p and p-sd model spaces and sd and sd-pf model spaces; cross-shell excitations around 32 Mg, including weak-coupling aspects and mechanisms for lowering the ntw excitations; beta decay properties of neutron-rich sd model, of p-sd and sd-pf model spaces, of proton-rich sd model space; coulomb break-up cross sections are discussed. (G.P.) 76 refs.; 12 figs

  14. Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol

    Science.gov (United States)

    Bakowies, Dirk

    2009-04-01

    A theoretical composite approach, termed ATOMIC for Ab initio Thermochemistry using Optimal-balance Models with Isodesmic Corrections, is introduced for the calculation of molecular atomization energies and enthalpies of formation. Care is taken to achieve optimal balance in accuracy and cost between the various components contributing to high-level estimates of the fully correlated energy at the infinite-basis-set limit. To this end, the energy at the coupled-cluster level of theory including single, double, and quasiperturbational triple excitations is decomposed into Hartree-Fock, low-order correlation (MP2, CCSD), and connected-triples contributions and into valence-shell and core contributions. Statistical analyses for 73 representative neutral closed-shell molecules containing hydrogen and at least three first-row atoms (CNOF) are used to devise basis-set and extrapolation requirements for each of the eight components to maintain a given level of accuracy. Pople's concept of bond-separation reactions is implemented in an ab initio framework, providing for a complete set of high-level precomputed isodesmic corrections which can be used for any molecule for which a valence structure can be drawn. Use of these corrections is shown to lower basis-set requirements dramatically for each of the eight components of the composite model. A hierarchy of three levels is suggested for isodesmically corrected composite models which reproduce atomization energies at the reference level of theory to within 0.1 kcal/mol (A), 0.3 kcal/mol (B), and 1 kcal/mol (C). Large-scale statistical analysis shows that corrections beyond the CCSD(T) reference level of theory, including coupled-cluster theory with fully relaxed connected triple and quadruple excitations, first-order relativistic and diagonal Born-Oppenheimer corrections can normally be dealt with using a greatly simplified model that assumes thermoneutral bond-separation reactions and that reduces the estimate of these

  15. Modeling of microencapsulated polymer shell solidification

    International Nuclear Information System (INIS)

    Boone, T.; Cheung, L.; Nelson, D.; Soane, D.; Wilemski, G.; Cook, R.

    1995-01-01

    A finite element transport model has been developed and implemented to complement experimental efforts to improve the quality of ICF target shells produced via controlled-mass microencapsulation. The model provides an efficient means to explore the effect of processing variables on the dynamics of shell dimensions, concentricity, and phase behavior. Comparisons with experiments showed that the model successfully predicts the evolution of wall thinning and core/wall density differences. The model was used to efficiently explore and identify initial wall compositions and processing temperatures which resulted in concentricity improvements from 65 to 99%. The evolution of trace amounts of water entering into the shell wall was also tracked in the simulations. Comparisons with phase envelope estimations from modified UNIFAP calculations suggest that the water content trajectory approaches the two-phase region where vacuole formation via microphase separation may occur

  16. Modeling Disordered Materials with a High Throughput ab-initio Approach

    Science.gov (United States)

    2015-11-13

    Modeling Disordered Materials with a High Throughput ab - initio Approach Kesong Yang,1 Corey Oses,2 and Stefano Curtarolo3, 4 1Department of...J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169–11186 (1996

  17. Shell model description of Ge isotopes

    International Nuclear Information System (INIS)

    Hirsch, J G; Srivastava, P C

    2012-01-01

    A shell model study of the low energy region of the spectra in Ge isotopes for 38 ≤ N ≤ 50 is presented, analyzing the excitation energies, quadrupole moments, B(E2) values and occupation numbers. The theoretical results have been compared with the available experimental data. The shell model calculations have been performed employing three different effective interactions and valence spaces. We have used two effective shell model interactions, JUN45 and jj44b, for the valence space f 5/2 pg 9/2 without truncation. To include the proton subshell f 7/2 in valence space we have employed the fpg effective interaction due to Sorlin et al., with 48 Ca as a core and a truncation in the number of excited particles.

  18. Pair shell model description of collective motions

    International Nuclear Information System (INIS)

    Chen Hsitseng; Feng Dahsuan

    1996-01-01

    The shell model in the pair basis has been reviewed with a case study of four particles in a spherical single-j shell. By analyzing the wave functions according to their pair components, the novel concept of the optimum pairs was developed which led to the proposal of a generalized pair mean-field method to solve the many-body problem. The salient feature of the method is its ability to handle within the framework of the spherical shell model a rotational system where the usual strong configuration mixing complexity is so simplified that it is now possible to obtain analytically the band head energies and the moments of inertia. We have also examined the effects of pair truncation on rotation and found the slow convergence of adding higher spin pairs. Finally, we found that when the SDI and Q .Q interactions are of equal strengths, the optimum pair approximation is still valid. (orig.)

  19. Wellposedness of a cylindrical shell model

    International Nuclear Information System (INIS)

    McMillan, C.

    1994-01-01

    We consider a well-known model of a thin cylindrical shell with dissipative feedback controls on the boundary in the form of forces, shears, and moments. We show that the resulting closed loop feedback problem generates a s.c. semigroup of contractions in the energy space

  20. Ab initio modelling of transition metals in diamond

    International Nuclear Information System (INIS)

    Watkins, M; Mainwood, A

    2003-01-01

    Transition metals (TM) from the first transition series are commonly used as solvent catalysts in the synthesis of diamond by high pressure, high temperature processes. Ab initio calculations on these metals, in finite clusters of tetrahedrally coordinated carbon, enable us to investigate trends in their stability and properties. By carrying out systematic studies of interstitial, substitutional and semi-vacancy TM defects, we show that the electronic structure of the TMs is complicated by the presence of 'dangling bonds' when the TM disrupts the crystal lattice: interstitial defects conform to the Ludwig-Woodbury (LW) model, whilst substitutional and semi-vacancy defects move from approximating the LW model early in the transition series to approaching the vacancy model for the heavier metals. Multi-configurational self-consistent field methods allow genuine many-electron states to be modelled; for neutral interstitial, and all substitutional TMs, the crystal fields are found to exceed the exchange energies in strength. Consequently, low spin states are found for these defects. We find substitutional defects to be the most stable, but that semi-vacancy TMs are very similar in energy to the substitutional defects late in the transition series; interstitial defects are only metastable in diamond. Given appropriate charge compensators neutral and positively charged interstitial TM defects were stable, while negatively charged species appeared to be strongly disfavoured

  1. AN AB INITIO MODEL FOR COSMIC-RAY MODULATION

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, N. E.; Burger, R. A. [Center for Space Research, North-West University, Potchefstroom 2520 (South Africa)

    2013-07-20

    A proper understanding of the effects of turbulence on the diffusion and drift of cosmic rays (CRs) is of vital importance for a better understanding of CR modulation in the heliosphere. This study presents an ab initio model for CR modulation, incorporating for the first time the results yielded by a two-component turbulence transport model. This model is solved for solar minimum heliospheric conditions, utilizing boundary values chosen so that model results are in reasonable agreement with spacecraft observations of turbulence quantities in the solar ecliptic plane and along the out-of-ecliptic trajectory of the Ulysses spacecraft. These results are employed as inputs for modeled slab and two-dimensional (2D) turbulence energy spectra. The modeled 2D spectrum is chosen based on physical considerations, with a drop-off at the very lowest wavenumbers. There currently exist no models or observations for the wavenumber where this drop-off occurs, and it is considered to be the only free parameter in this study. The modeled spectra are used as inputs for parallel mean free path expressions based on those derived from quasi-linear theory and perpendicular mean free paths from extended nonlinear guiding center theory. Furthermore, the effects of turbulence on CR drifts are modeled in a self-consistent way, also employing a recently developed model for wavy current sheet drift. The resulting diffusion and drift coefficients are applied to the study of galactic CR protons and antiprotons using a 3D, steady-state CR modulation code, and sample solutions in fair to good agreement with multiple spacecraft observations are presented.

  2. Zirconium - ab initio modelling of point defects diffusion

    International Nuclear Information System (INIS)

    Gasca, Petrica

    2010-01-01

    Zirconium is the main element of the cladding found in pressurized water reactors, under an alloy form. Under irradiation, the cladding elongate significantly, phenomena attributed to the vacancy dislocation loops growth in the basal planes of the hexagonal compact structure. The understanding of the atomic scale mechanisms originating this process motivated this work. Using the ab initio atomic modeling technique we studied the structure and mobility of point defects in Zirconium. This led us to find four interstitial point defects with formation energies in an interval of 0.11 eV. The migration paths study allowed the discovery of activation energies, used as entry parameters for a kinetic Monte Carlo code. This code was developed for calculating the diffusion coefficient of the interstitial point defect. Our results suggest a migration parallel to the basal plane twice as fast as one parallel to the c direction, with an activation energy of 0.08 eV, independent of the direction. The vacancy diffusion coefficient, estimated with a two-jump model, is also anisotropic, with a faster process in the basal planes than perpendicular to them. Hydrogen influence on the vacancy dislocation loops nucleation was also studied, due to recent experimental observations of cladding growth acceleration in the presence of this element [fr

  3. Ab initio modelling of methane hydrate thermophysical properties.

    Science.gov (United States)

    Jendi, Z M; Servio, P; Rey, A D

    2016-04-21

    The key thermophysical properties of methane hydrate were determined using ab initio modelling. Using density functional theory, the second-order elastic constants, heat capacity, compressibility, and thermal expansion coefficient were calculated. A wide and relevant range of pressure-temperature conditions were considered, and the structures were assessed for stability using the mean square displacement and radial distribution functions. Methane hydrate was found to be elastically isotropic with a linear dependence of the bulk modulus on pressure. Equally significant, multi-body interactions were found to be important in hydrates, and water-water interactions appear to strongly influence compressibility like in ice Ih. While the heat capacity of hydrate was found to be higher than that of ice, the thermal expansion coefficient was significantly lower, most likely due to the lower rigidity of hydrates. The mean square displacement gave important insight into stability, heat capacity, and elastic moduli, and the radial distribution functions further confirmed stability. The presented results provide a much needed atomistic thermoelastic characterization of methane hydrates and are essential input for the large-scale applications of hydrate detection and production.

  4. On the shell model connection of the cluster model

    International Nuclear Information System (INIS)

    Cseh, J.; Levai, G.; Kato, K.

    2000-01-01

    Complete text of publication follows. The interrelation of basic nuclear structure models is a longstanding problem. The connection between the spherical shell model and the quadrupole collective model has been studied extensively, and symmetry considerations proved to be especially useful in this respect. A collective band was interpreted in the shell model language long ago as a set of states (of the valence nucleons) with a specific SU(3) symmetry. Furthermore, the energies of these rotational states are obtained to a good approximation as eigenvalues of an SU(3) dynamically symmetric shell model Hamiltonian. On the other hand the relation of the shell model and cluster model is less well explored. The connection of the harmonic oscillator (i.e. SU(3)) bases of the two approaches is known, but it was established only for the unrealistic harmonic oscillator interactions. Here we investigate the question: Can an SU(3) dynamically symmetric interaction provide a similar connection between the spherical shell model and the cluster model, like the one between the shell and collective models? In other words: whether or not the energy of the states of the cluster bands, defined by a specific SU(3) symmetries, can be obtained from a shell model Hamiltonian (with SU(3) dynamical symmetry). We carried out calculations within the framework of the semimicroscopic algebraic cluster model, in which not only the cluster model space is obtained from the full shell model space by an SU(3) symmetry-dictated truncation, but SU(3) dynamically symmetric interactions are also applied. Actually, Hamiltonians of this kind proved to be successful in describing the gross features of cluster states in a wide energy range. The novel feature of the present work is that we apply exclusively shell model interactions. The energies obtained from such a Hamiltonian for several bands of the ( 12 C, 14 C, 16 O, 20 Ne, 40 Ca) + α systems turn out to be in good agreement with the experimental

  5. Extensions to a nonlinear finite element axisymmetric shell model based on Reissner's shell theory

    International Nuclear Information System (INIS)

    Cook, W.A.

    1981-01-01

    A finite element shell-of-revolution model has been developed to analyze shipping containers under severe impact conditions. To establish the limits for this shell model, I studied the basic assumptions used in its development; these are listed in this paper. Several extensions were evident from the study of these limits: a thick shell, a plastic hinge, and a linear normal stress. (orig./HP)

  6. Neutrino nucleosynthesis in supernovae: Shell model predictions

    International Nuclear Information System (INIS)

    Haxton, W.C.

    1989-01-01

    Almost all of the 3 · 10 53 ergs liberated in a core collapse supernova is radiated as neutrinos by the cooling neutron star. I will argue that these neutrinos interact with nuclei in the ejected shells of the supernovae to produce new elements. It appears that this nucleosynthesis mechanism is responsible for the galactic abundances of 7 Li, 11 B, 19 F, 138 La, and 180 Ta, and contributes significantly to the abundances of about 15 other light nuclei. I discuss shell model predictions for the charged and neutral current allowed and first-forbidden responses of the parent nuclei, as well as the spallation processes that produce the new elements. 18 refs., 1 fig., 1 tab

  7. Shell model for warm rotating nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Matsuo, M.; Yoshida, K. [Kyoto Univ. (Japan); Dossing, T. [Univ. of Copenhagen (Denmark)] [and others

    1996-12-31

    Utilizing a shell model which combines the cranked Nilsson mean-field and the residual surface and volume delta two-body forces, the authors discuss the onset of rotational damping in normal- and super-deformed nuclei. Calculation for a typical normal deformed nucleus {sup 168}Yb indicates that the rotational damping sets in at around 0.8 MeV above the yrast line, and about 30 rotational bands of various length exists at a given rotational frequency, in overall agreement with experimental findings. It is predicted that the onset of rotational damping changes significantly in different superdeformed nuclei due to the variety of the shell gaps and single-particle orbits associated with the superdeformed mean-field.

  8. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  9. Dynamical symmetries of the shell model

    International Nuclear Information System (INIS)

    Van Isacker, P.

    2000-01-01

    The applications of spectrum generating algebras and of dynamical symmetries in the nuclear shell model are many and varied. They stretch back to Wigner's early work on the supermultiplet model and encompass important landmarks in our understanding of the structure of the atomic nucleus such as Racah's SU(2) pairing model and Elliot's SU(3) rotational model. One of the aims of this contribution has been to show the historical importance of the idea of dynamical symmetry in nuclear physics. Another has been to indicate that, in spite of being old, this idea continues to inspire developments that are at the forefront of today's research in nuclear physics. It has been argued in this contribution that the main driving features of nuclear structure can be represented algebraically but at the same time the limitations of the symmetry approach must be recognised. It should be clear that such approach can only account for gross properties and that any detailed description requires more involved numerical calculations of which we have seen many fine examples during this symposium. In this way symmetry techniques can be used as an appropriate starting point for detailed calculations. A noteworthy example of this approach is the pseudo-SU(3) model which starting from its initial symmetry Ansatz has grown into an adequate and powerful description of the nucleus in terms of a truncated shell model. (author)

  10. On the shell-model-connection of the cluster model

    International Nuclear Information System (INIS)

    Cseh, J.

    2000-01-01

    Complete text of publication follows. The interrelation of basic nuclear structure models is a longstanding problem. The connection between the spherical shell model and the quadrupole collective model has been studied extensively, and symmetry considerations proved to be especially useful in this respect. A collective band was interpreted in the shell model language long ago [1] as a set of states (of the valence nucleons) with a specific SU(3) symmetry. Furthermore, the energies of these rotational states are obtained to a good approximation as eigenvalues of an SU(3) dynamically symmetric shell model Hamiltonian. On the other hand the relation of the shell model and cluster model is less well explored. The connection of the harmonic oscillator (i.e. SU(3)) bases of the two approaches is known [2] but it was established only for the unrealistic harmonic oscillator interactions. Here we investigate the question: Can an SU(3) dynamically symmetric interaction provide a similar connection between the spherical shell model and the cluster model, like the one between the shell and collective models? In other words: whether or not the energy of the states of the cluster bands, defined by a specific SU(3) symmetries, can be obtained from a shell model Hamiltonian (with SU(3) dynamical symmetry). We carried out calculations within the framework of the semimicroscopic algebraic cluster model [3,4] in order to find an answer to this question, which seems to be affirmative. In particular, the energies obtained from such a Hamiltonian for several bands of the ( 12 C, 14 C, 16 O, 20 Ne, 40 Ca) + α systems turn out to be in good agreement with the experimental values. The present results show that the simple and transparent SU(3) connection between the spherical shell model and the cluster model is valid not only for the harmonic oscillator interactions, but for much more general (SU(3) dynamically symmetric) Hamiltonians as well, which result in realistic energy spectra. Via

  11. Note on off-shell relations in nonlinear sigma model

    International Nuclear Information System (INIS)

    Chen, Gang; Du, Yi-Jian; Li, Shuyi; Liu, Hanqing

    2015-01-01

    In this note, we investigate relations between tree-level off-shell currents in nonlinear sigma model. Under Cayley parametrization, all odd-point currents vanish. We propose and prove a generalized U(1) identity for even-point currents. The off-shell U(1) identity given in http://dx.doi.org/10.1007/JHEP01(2014)061 is a special case of the generalized identity studied in this note. The on-shell limit of this identity is equivalent with the on-shell KK relation. Thus this relation provides the full off-shell correspondence of tree-level KK relation in nonlinear sigma model.

  12. Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models

    Energy Technology Data Exchange (ETDEWEB)

    Keegan, Ronan M. [STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Bibby, Jaclyn; Thomas, Jens [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Xu, Dong [Sanford-Burnham Medical Research Institute, 10901 North Torrey Pines Road, La Jolla, CA 92037 (United States); Zhang, Yang [University of Michigan, Ann Arbor, MI 48109 (United States); Mayans, Olga [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Winn, Martyn D. [Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Rigden, Daniel J., E-mail: drigden@liv.ac.uk [University of Liverpool, Liverpool L69 7ZB (United Kingdom); STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom)

    2015-02-01

    Two ab initio modelling programs solve complementary sets of targets, enhancing the success of AMPLE with small proteins. AMPLE clusters and truncates ab initio protein structure predictions, producing search models for molecular replacement. Here, an interesting degree of complementarity is shown between targets solved using the different ab initio modelling programs QUARK and ROSETTA. Search models derived from either program collectively solve almost all of the all-helical targets in the test set. Initial solutions produced by Phaser after only 5 min perform surprisingly well, improving the prospects for in situ structure solution by AMPLE during synchrotron visits. Taken together, the results show the potential for AMPLE to run more quickly and successfully solve more targets than previously suspected.

  13. Finite element model for nonlinear shells of revolution

    International Nuclear Information System (INIS)

    Cook, W.A.

    1979-01-01

    Nuclear material shipping containers have shells of revolution as basic structural components. Analytically modeling the response of these containers to severe accident impact conditions requires a nonlinear shell-of-revolution model that accounts for both geometric and material nonlinearities. Existing models are limited to large displacements, small rotations, and nonlinear materials. The paper presents a finite element model for a nonlinear shell of revolution that will account for large displacements, large strains, large rotations, and nonlinear materials

  14. Shell model in large spaces and statistical spectroscopy

    International Nuclear Information System (INIS)

    Kota, V.K.B.

    1996-01-01

    For many nuclear structure problems of current interest it is essential to deal with shell model in large spaces. For this, three different approaches are now in use and two of them are: (i) the conventional shell model diagonalization approach but taking into account new advances in computer technology; (ii) the shell model Monte Carlo method. A brief overview of these two methods is given. Large space shell model studies raise fundamental questions regarding the information content of the shell model spectrum of complex nuclei. This led to the third approach- the statistical spectroscopy methods. The principles of statistical spectroscopy have their basis in nuclear quantum chaos and they are described (which are substantiated by large scale shell model calculations) in some detail. (author)

  15. Structural Acoustic Physics Based Modeling of Curved Composite Shells

    Science.gov (United States)

    2017-09-19

    NUWC-NPT Technical Report 12,236 19 September 2017 Structural Acoustic Physics -Based Modeling of Curved Composite Shells Rachel E. Hesse...SUBTITLE Structural Acoustic Physics -Based Modeling of Curved Composite Shells 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT...study was to use physics -based modeling (PBM) to investigate wave propagations through curved shells that are subjected to acoustic excitation. An

  16. Type I Shell Galaxies as a Test of Gravity Models

    Energy Technology Data Exchange (ETDEWEB)

    Vakili, Hajar; Rahvar, Sohrab [Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran (Iran, Islamic Republic of); Kroupa, Pavel, E-mail: vakili@physics.sharif.edu [Helmholtz-Institut für Strahlen-und Kernphysik, Universität Bonn, Nussallee 14-16, D-53115 Bonn (Germany)

    2017-10-10

    Shell galaxies are understood to form through the collision of a dwarf galaxy with an elliptical galaxy. Shell structures and kinematics have been noted to be independent tools to measure the gravitational potential of the shell galaxies. We compare theoretically the formation of shells in Type I shell galaxies in different gravity theories in this work because this is so far missing in the literature. We include Newtonian plus dark halo gravity, and two non-Newtonian gravity models, MOG and MOND, in identical initial systems. We investigate the effect of dynamical friction, which by slowing down the dwarf galaxy in the dark halo models limits the range of shell radii to low values. Under the same initial conditions, shells appear on a shorter timescale and over a smaller range of distances in the presence of dark matter than in the corresponding non-Newtonian gravity models. If galaxies are embedded in a dark matter halo, then the merging time may be too rapid to allow multi-generation shell formation as required by observed systems because of the large dynamical friction effect. Starting from the same initial state, the observation of small bright shells in the dark halo model should be accompanied by large faint ones, while for the case of MOG, the next shell generation patterns iterate with a specific time delay. The first shell generation pattern shows a degeneracy with the age of the shells and in different theories, but the relative distance of the shells and the shell expansion velocity can break this degeneracy.

  17. Nuclear spectroscopy in large shell model spaces: recent advances

    International Nuclear Information System (INIS)

    Kota, V.K.B.

    1995-01-01

    Three different approaches are now available for carrying out nuclear spectroscopy studies in large shell model spaces and they are: (i) the conventional shell model diagonalization approach but taking into account new advances in computer technology; (ii) the recently introduced Monte Carlo method for the shell model; (iii) the spectral averaging theory, based on central limit theorems, in indefinitely large shell model spaces. The various principles, recent applications and possibilities of these three methods are described and the similarity between the Monte Carlo method and the spectral averaging theory is emphasized. (author). 28 refs., 1 fig., 5 tabs

  18. Transition sum rules in the shell model

    Science.gov (United States)

    Lu, Yi; Johnson, Calvin W.

    2018-03-01

    An important characterization of electromagnetic and weak transitions in atomic nuclei are sum rules. We focus on the non-energy-weighted sum rule (NEWSR), or total strength, and the energy-weighted sum rule (EWSR); the ratio of the EWSR to the NEWSR is the centroid or average energy of transition strengths from an nuclear initial state to all allowed final states. These sum rules can be expressed as expectation values of operators, which in the case of the EWSR is a double commutator. While most prior applications of the double commutator have been to special cases, we derive general formulas for matrix elements of both operators in a shell model framework (occupation space), given the input matrix elements for the nuclear Hamiltonian and for the transition operator. With these new formulas, we easily evaluate centroids of transition strength functions, with no need to calculate daughter states. We apply this simple tool to a number of nuclides and demonstrate the sum rules follow smooth secular behavior as a function of initial energy, as well as compare the electric dipole (E 1 ) sum rule against the famous Thomas-Reiche-Kuhn version. We also find surprising systematic behaviors for ground-state electric quadrupole (E 2 ) centroids in the s d shell.

  19. Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-).

    Science.gov (United States)

    Gendron, Frédéric; Pritchard, Benjamin; Bolvin, Hélène; Autschbach, Jochen

    2015-12-14

    The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

  20. Continuum shell-model with complicated configurations

    International Nuclear Information System (INIS)

    Barz, H.W.; Hoehn, J.

    1977-05-01

    The traditional shell model has been combined with the coupled channels method in order to describe resonance reactions. For that purpose the configuration space is divided into two subspaces (Feshbach projection method). Complicated shell-model configurations can be included into the subspace of discrete states which contains the single particle resonance states too. In the subspace of scattering states the equation of motion is solved by using the coupled channels method. Thereby the orthogonality between scattering states and discrete states is ensured. Resonance states are defined with outgoing waves in all channels. By means of simple model calculations the special role of the continuum is investigated. In this connection the energy dependence of the resonance parameters, the isospin mixture via the continuum, threshold effect, as well as the influence of the number of channels taken into account on the widths, positions and dipole strengths of the resonance are discussed. The model is mainly applied to the description of giant resonances excited by the scattering of nucleons and photo-nucleus processes (source term method) found in reactions on light nuclei. The giant resonance observed in the 15 N(p,n) reaction is explained by the inclusion of 2p-2h states. The same is true for the giant resonance in 13 C(J = 1/2, 3/2) as well as for the giant resonance built on the first 3 - state in 16 O. By means of a correlation analysis for the reduced widths amplitudes an access to the doorway conception is found. (author)

  1. Use of a finite range nucleon-nucleon interaction in the continuum shell model

    International Nuclear Information System (INIS)

    Faes, Jean-Baptiste

    2007-01-01

    The unification of nuclear structure and nuclear reactions was always a great challenge of nuclear physics. The extreme complexity of finite quantum systems lead in the past to a separate development of the nuclear structure and the nuclear reactions. A unified description of structure and reactions is possible within the continuum shell model. All previous applications of this model used the zero-range residual interaction and the finite depth local potential to generate the single-particle basis. In the thesis, we have presented an extension of the continuum shell model for finite-range nucleon-nucleon interaction and an arbitrary number of nucleons in the scattering continuum. The great advantage of the present formulation is the same two-body interaction used both to generate the single-particle basis and to describe couplings to the continuum states. This formulation opens a possibility for an ab initio continuum shell model studies with the same nucleon-nucleon interaction generating the nuclear mean field, the configuration mixing and the coupling to the scattering continuum. First realistic applications of the above model has been shown for spectra of "1"7F and "1"7O, and elastic phase-shifts in the reaction "1"6O(p, p)"1"6O. (author)

  2. Oscillating shells: A model for a variable cosmic object

    OpenAIRE

    Nunez, Dario

    1997-01-01

    A model for a possible variable cosmic object is presented. The model consists of a massive shell surrounding a compact object. The gravitational and self-gravitational forces tend to collapse the shell, but the internal tangential stresses oppose the collapse. The combined action of the two types of forces is studied and several cases are presented. In particular, we investigate the spherically symmetric case in which the shell oscillates radially around a central compact object.

  3. Shell model the Monte Carlo way

    International Nuclear Information System (INIS)

    Ormand, W.E.

    1995-01-01

    The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined

  4. Shell model the Monte Carlo way

    Energy Technology Data Exchange (ETDEWEB)

    Ormand, W.E.

    1995-03-01

    The formalism for the auxiliary-field Monte Carlo approach to the nuclear shell model is presented. The method is based on a linearization of the two-body part of the Hamiltonian in an imaginary-time propagator using the Hubbard-Stratonovich transformation. The foundation of the method, as applied to the nuclear many-body problem, is discussed. Topics presented in detail include: (1) the density-density formulation of the method, (2) computation of the overlaps, (3) the sign of the Monte Carlo weight function, (4) techniques for performing Monte Carlo sampling, and (5) the reconstruction of response functions from an imaginary-time auto-correlation function using MaxEnt techniques. Results obtained using schematic interactions, which have no sign problem, are presented to demonstrate the feasibility of the method, while an extrapolation method for realistic Hamiltonians is presented. In addition, applications at finite temperature are outlined.

  5. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2007-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([C4mim][X]) salts. The rotational isomerism of the [C4mim]þ cation is described: the presence of anti...

  6. Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

    Czech Academy of Sciences Publication Activity Database

    Sandlöbes, S.; Pei, Z.; Friák, Martin; Zhu, L.-F.; Wang, F.; Zaefferer, S.; Raabe, D.; Neugebauer, J.

    2014-01-01

    Roč. 70, MAY (2014), s. 92-104 ISSN 1359-6454 Grant - others:GA MŠk(CZ) LM2010005 Institutional support: RVO:68081723 Keywords : Magnesium * Rare-earth elements * Ductility * Modeling * Ab initio Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.465, year: 2014

  7. Perturbation theory instead of large scale shell model calculations

    International Nuclear Information System (INIS)

    Feldmeier, H.; Mankos, P.

    1977-01-01

    Results of large scale shell model calculations for (sd)-shell nuclei are compared with a perturbation theory provides an excellent approximation when the SU(3)-basis is used as a starting point. The results indicate that perturbation theory treatment in an SU(3)-basis including 2hω excitations should be preferable to a full diagonalization within the (sd)-shell. (orig.) [de

  8. Ground state energy fluctuations in the nuclear shell model

    International Nuclear Information System (INIS)

    Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

    2005-01-01

    Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

  9. Shell model studies in the N = 54 isotones 99Rh, 100Pd

    International Nuclear Information System (INIS)

    Ghugre, S.S.; Sarkar, S.; Chintalapudi, S.N.

    1996-01-01

    The shell model in reproducing the observed level is used to investigate the observed level sequences in 99 Rh and 100 Pd within the spherical shell model framework. Shell model calculations have been performed using the code OXBASH

  10. Isospin invariant boson models for fp-shell nuclei

    International Nuclear Information System (INIS)

    Van Isacker, P.

    1994-01-01

    Isospin invariant boson models, IBM-3 and IBM-4, applicable in nuclei with neutrons and protons in the same valence shell, are reviewed. Some basic results related to these models are discussed: the mapping onto the shell model, the relation to Wigner's supermultiplet scheme, the boson-number and isospin dependence of parameters, etc. These results are examined for simple single-j shell situations (e.g. f 7/2 ) and their extension to the f p shell is investigated. Other extensions discussed here concern the treatment of odd-mass nuclei and the classification of particle-hole excitations in light nuclei. The possibility of a pseudo-SU(4) supermultiplet scheme in f p -shell nuclei is discussed. (author) 4 figs., 3 tabs., 23 refs

  11. Statistical properties of the nuclear shell-model Hamiltonian

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Oliveira, N.A. de

    1986-01-01

    The statistical properties of realistic nuclear shell-model Hamiltonian are investigated in sd-shell nuclei. The probability distribution of the basic-vector amplitude is calculated and compared with the Porter-Thomas distribution. Relevance of the results to the calculation of the giant resonance mixing parameter is pointed out. (Author) [pt

  12. Shell model description of band structure in 48Cr

    International Nuclear Information System (INIS)

    Vargas, Carlos E.; Velazquez, Victor M.

    2007-01-01

    The band structure for normal and abnormal parity bands in 48Cr are described using the m-scheme shell model. In addition to full fp-shell, two particles in the 1d3/2 orbital are allowed in order to describe intruder states. The interaction includes fp-, sd- and mixed matrix elements

  13. Ab initio modeling of the motional Stark effect on MAST

    International Nuclear Information System (INIS)

    De Bock, M. F. M.; Conway, N. J.; Walsh, M. J.; Carolan, P. G.; Hawkes, N. C.

    2008-01-01

    A multichord motional Stark effect (MSE) system has recently been built on the MAST tokamak. In MAST the π and σ lines of the MSE spectrum overlap due to the low magnetic field typical for present day spherical tokamaks. Also, the field curvature results in a large change in the pitch angle over the observation volume. The measured polarization angle does not relate to one local pitch angle but to an integration over all pitch angles in the observation volume. The velocity distribution of the neutral beam further complicates the measurement. To take into account volume effects and velocity distribution, an ab initio code was written that simulates the MSE spectrum on MAST. The code is modular and can easily be adjusted for other tokamaks. The code returns the intensity, polarized fraction, and polarization angle as a function of wavelength. Results of the code are presented, showing the effect on depolarization and wavelength dependence of the polarization angle. The code is used to optimize the design and calibration of the MSE diagnostic.

  14. Light neutron-rich hypernuclei from the importance-truncated no-core shell model

    Directory of Open Access Journals (Sweden)

    Roland Wirth

    2018-04-01

    Full Text Available We explore the systematics of ground-state and excitation energies in singly-strange hypernuclei throughout the helium and lithium isotopic chains — from HeΛ5 to HeΛ11 and from LiΛ7 to LiΛ12 — in the ab initio no-core shell model with importance truncation. All calculations are based on two- and three-baryon interaction from chiral effective field theory and we employ a similarity renormalization group transformation consistently up to the three-baryon level to improve the model-space convergence. While the absolute energies of hypernuclear states show a systematic variation with the regulator cutoff of the hyperon–nucleon interaction, the resulting neutron separation energies are very stable and in good agreement with available data for both nucleonic parents and their daughter hypernuclei. We provide predictions for the neutron separation energies and the spectra of neutron-rich hypernuclei that have not yet been observed experimentally. Furthermore, we find that the neutron drip lines in the helium and lithium isotopic chains are not changed by the addition of a hyperon. Keywords: Hypernuclei, Ab-initio methods, Neutron-rich nuclei, Neutron separation energies, Neutron drip line

  15. Comparing several boson mappings with the shell model

    International Nuclear Information System (INIS)

    Menezes, D.P.; Yoshinaga, Naotaka; Bonatsos, D.

    1990-01-01

    Boson mappings are an essential step in establishing a connection between the successful phenomenological interacting boson model and the shell model. The boson mapping developed by Bonatsos, Klein and Li is applied to a single j-shell and the resulting energy levels and E2 transitions are shown for a pairing plus quadrupole-quadrupole Hamiltonian. The results are compared to the exact shell model calculation, as well as to these obtained through use of the Otsuka-Arima-Iachello mapping and the Zirnbauer-Brink mapping. In all cases good results are obtained for the spherical and near-vibrational cases

  16. Deriving the nuclear shell model from first principles

    Science.gov (United States)

    Barrett, Bruce R.; Dikmen, Erdal; Vary, James P.; Maris, Pieter; Shirokov, Andrey M.; Lisetskiy, Alexander F.

    2014-09-01

    The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. The results of an 18-nucleon No Core Shell Model calculation, performed in a large basis space using a bare, soft NN interaction, can be projected into the 0 ℏω space, i.e., the sd -shell. Because the 16 nucleons in the 16O core are frozen in the 0 ℏω space, all the correlations of the 18-nucleon system are captured by the two valence, sd -shell nucleons. By the projection, we obtain microscopically the sd -shell 2-body effective interactions, the core energy and the sd -shell s.p. energies. Thus, the input for standard shell-model calculations can be determined microscopically by this approach. If the same procedure is then applied to 19-nucleon systems, the sd -shell 3-body effective interactions can also be obtained, indicating the importance of these 3-body effective interactions relative to the 2-body effective interactions. Applications to A = 19 and heavier nuclei with different intrinsic NN interactions will be presented and discussed. Supported by the US NSF under Grant No. 0854912, the US DOE under

  17. Ab initio assisted process modeling for Si-based nanoelectronic devices

    International Nuclear Information System (INIS)

    Windl, Wolfgang

    2005-01-01

    In this paper, we discuss concepts and examples of ab initio calculations assisting physics-based process simulation. We focus on how to determine diffusion and reaction constants, where modern methods such as the nudged elastic band method allow a systematic and reliable search for the minimum energy migration path and barrier. We show that once the saddle point is determined, the underlying harmonic transition state theory also allows to calculate the prefactors. The discussed examples include nitrogen diffusion, boron deactivation and boron interface segregation. Finally, some concepts are discussed for future device technologies such as molecular devices, where the currently prevalent multiscale approach (kinetic parameters used in higher level models like diffusion-reaction or kinetic Monte Carlo modeling) would not be sensible anymore. As an example, we described the ab initio temperature-accelerated dynamics modeling of contact formation in carbon nanotube devices

  18. Common lines modeling for reference free Ab-initio reconstruction in cryo-EM.

    Science.gov (United States)

    Greenberg, Ido; Shkolnisky, Yoel

    2017-11-01

    We consider the problem of estimating an unbiased and reference-free ab initio model for non-symmetric molecules from images generated by single-particle cryo-electron microscopy. The proposed algorithm finds the globally optimal assignment of orientations that simultaneously respects all common lines between all images. The contribution of each common line to the estimated orientations is weighted according to a statistical model for common lines' detection errors. The key property of the proposed algorithm is that it finds the global optimum for the orientations given the common lines. In particular, any local optima in the common lines energy landscape do not affect the proposed algorithm. As a result, it is applicable to thousands of images at once, very robust to noise, completely reference free, and not biased towards any initial model. A byproduct of the algorithm is a set of measures that allow to asses the reliability of the obtained ab initio model. We demonstrate the algorithm using class averages from two experimental data sets, resulting in ab initio models with resolutions of 20Å or better, even from class averages consisting of as few as three raw images per class. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Clustering of 1p-shell nuclei in the framework of the shell model

    International Nuclear Information System (INIS)

    Kwasniewicz, E.

    1991-01-01

    The two- and three-fragment clustering of the 1p-shell nuclei has been studied in the framework of the shell model. The absolute probabilities of the required types of clustering in a given nucleus have been obtained by projecting its realistic shell-model wavefunction onto the suitable subspace of the orthonormal, completely antisymmetric two- or three-cluster states. With the aid of these data the selectivity in population of final states produced in multinucleon transfer reactions has been discussed. This problem has also been considered in the approach where the exchange of nucleons between clusters has been neglected. This has enabled to demonstrate the role of the complete antisymmetrization in predicting the intensities of states populated in multinucleon transfer reactions. The compact theory of the multinucleon one- and two-cluster spectroscopic amplitudes has been formulated. The examples of studying the nuclear structure and reactions with the aid of these spectroscopic amplitudes have been presented. (author)

  20. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2009-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ([C4C1Im]+X-) salts. The rotational isomerism of the [C4C1Im]+ cation is described: the presence of anti.......3 Brief introduction to ab-initio model calculations .... 312 12.4 Case study on Raman spectroscopy and structure of imidazolium-based ionic liquids ..... 312 12.5 Raman spectra and structure of [C4C1Im]+ liquids ..... 315 12.6 Normal mode analysis and rotational isomerism of the [C4C1Im]+ cation...

  1. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)

    2016-09-30

    Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.

  2. Unified description of pf-shell nuclei by the Monte Carlo shell model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio

    1998-03-01

    The attempts to solve shell model by new methods are briefed. The shell model calculation by quantum Monte Carlo diagonalization which was proposed by the authors is a more practical method, and it became to be known that it can solve the problem with sufficiently good accuracy. As to the treatment of angular momentum, in the method of the authors, deformed Slater determinant is used as the basis, therefore, for making angular momentum into the peculiar state, projected operator is used. The space determined dynamically is treated mainly stochastically, and the energy of the multibody by the basis formed as the result is evaluated and selectively adopted. The symmetry is discussed, and the method of decomposing shell model space into dynamically determined space and the product of spin and isospin spaces was devised. The calculation processes are shown with the example of {sup 50}Mn nuclei. The calculation of the level structure of {sup 48}Cr with known exact energy can be done with the accuracy of peculiar absolute energy value within 200 keV. {sup 56}Ni nuclei are the self-conjugate nuclei of Z=N=28. The results of the shell model calculation of {sup 56}Ni nucleus structure by using the interactions of nuclear models are reported. (K.I.)

  3. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    OpenAIRE

    Berg, Rolf W.

    2009-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ...

  4. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids:Invited Review

    OpenAIRE

    Berg, Rolf W.

    2007-01-01

    A review of the recent developments in the study and understanding of room temperature ionic liquids are given. An intimate picture of how and why these liquids are not crystals at ambient conditions is attempted, based on evidence from crystallographical results combined with vibrational spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([...

  5. Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

    Czech Academy of Sciences Publication Activity Database

    Milko, Petr; Kalus, R.; Paidarová, Ivana; Hrušák, Jan; Gadéa, F. X.

    -, 23 June (2009), s. 25 ISSN 1432-2234 R&D Projects: GA AV ČR IAA100400501 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster modelling * rare gas ions * ab initio potential energie * evaporation energies Subject RIV: CF - Physical ; Theoretical Chemistry http://www.springerlink.com/content/100493/?Content+Status=Accepted&sort=p_OnlineDate&sortorder=desc&v=condensed&o=20

  6. A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Fuyang Tian

    2017-11-01

    Full Text Available Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs results in the difficulty of ab initio calculations application to HEAs. The present review focuses on the available ab initio based solid-solution models (virtual lattice approximation, coherent potential approximation, special quasirandom structure, similar local atomic environment, maximum-entropy method, and hybrid Monte Carlo/molecular dynamics and their applications and limits in single phase HEAs.

  7. A finite element model for nonlinear shells of revolution

    International Nuclear Information System (INIS)

    Cook, W.A.

    1979-01-01

    A shell-of-revolution model was developed to analyze impact problems associated with the safety analysis of nuclear material shipping containers. The nonlinear shell theory presented by Eric Reissner in 1972 was used to develop our model. Reissner's approach includes transverse shear deformation and moments turning about the middle surface normal. With these features, this approach is valid for both thin and thick shells. His theory is formulated in terms of strain and stress resultants that refer to the undeformed geometry. This nonlinear shell model is developed using the virtual work principle associated with Reissner's equilibrium equations. First, the virtual work principle is modified for incremental loading; then it is linearized by assuming that the nonlinear portions of the strains are known. By iteration, equilibrium is then approximated for each increment. A benefit of this approach is that this iteration process makes it possible to use nonlinear material properties. (orig.)

  8. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

    International Nuclear Information System (INIS)

    Levesque, M.

    2010-11-01

    Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

  9. Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations.

    Science.gov (United States)

    Konstantinou, Konstantinos; Sushko, Peter V; Duffy, Dorothy M

    2016-09-21

    The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO 2 ) 57.5 -(B 2 O 3 ) 10 -(Na 2 O) 15 -(CaO) 15 -(MoO 3 ) 2.5 and (SiO 2 ) 57.3 -(B 2 O 3 ) 20 -(Na 2 O) 6.8 -(Li 2 O) 13.4 -(MoO 3 ) 2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na 2 MoO 4 and CaMoO 4 ). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations.

  10. Modeling the carbon isotope composition of bivalve shells (Invited)

    Science.gov (United States)

    Romanek, C.

    2010-12-01

    The stable carbon isotope composition of bivalve shells is a valuable archive of paleobiological and paleoenvironmental information. Previous work has shown that the carbon isotope composition of the shell is related to the carbon isotope composition of dissolved inorganic carbon (DIC) in the ambient water in which a bivalve lives, as well as metabolic carbon derived from bivalve respiration. The contribution of metabolic carbon varies among organisms, but it is generally thought to be relatively low (e.g., 90%) in the shells from terrestrial organisms. Because metabolic carbon contains significantly more C-12 than DIC, negative excursions from the expected environmental (DIC) signal are interpreted to reflect an increased contribution of metabolic carbon in the shell. This observation contrasts sharply with modeled carbon isotope compositions for shell layers deposited from the inner extrapallial fluid (EPF). Previous studies have shown that growth lines within the inner shell layer of bivalves are produced during periods of anaerobiosis when acidic metabolic byproducts (e.g., succinic acid) are neutralized (or buffered) by shell dissolution. This requires the pH of EPF to decrease below ambient levels (~7.5) until a state of undersaturation is achieved that promotes shell dissolution. This condition may occur when aquatic bivalves are subjected to external stressors originating from ecological (predation) or environmental (exposure to atm; low dissolved oxygen; contaminant release) pressures; normal physiological processes will restore the pH of EPF when the pressure is removed. As a consequence of this process, a temporal window should also exist in EPF at relatively low pH where shell carbonate is deposited at a reduced saturation state and precipitation rate. For example, EPF chemistry should remain slightly supersaturated with respect to aragonite given a drop of one pH unit (6.5), but under closed conditions, equilibrium carbon isotope fractionation

  11. Recent shell-model results for exotic nuclei

    Directory of Open Access Journals (Sweden)

    Utsuno Yusuke

    2014-03-01

    Full Text Available We report on our recent advancement in the shell model and its applications to exotic nuclei, focusing on the shell evolution and large-scale calculations with the Monte Carlo shell model (MCSM. First, we test the validity of the monopole-based universal interaction (VMU as a shell-model interaction by performing large-scale shell-model calculations in two different mass regions using effective interactions which partly comprise VMU. Those calculations are successful and provide a deeper insight into the shell evolution beyond the single-particle model, in particular showing that the evolution of the spin-orbit splitting due to the tensor force plays a decisive role in the structure of the neutron-rich N ∼ 28 region and antimony isotopes. Next, we give a brief overview of recent developments in MCSM, and show that it is applicable to exotic nuclei that involve many valence orbits. As an example of its applications to exotic nuclei, shape coexistence in 32Mg is examined.

  12. Novel extrapolation method in the Monte Carlo shell model

    International Nuclear Information System (INIS)

    Shimizu, Noritaka; Abe, Takashi; Utsuno, Yutaka; Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio

    2010-01-01

    We propose an extrapolation method utilizing energy variance in the Monte Carlo shell model to estimate the energy eigenvalue and observables accurately. We derive a formula for the energy variance with deformed Slater determinants, which enables us to calculate the energy variance efficiently. The feasibility of the method is demonstrated for the full pf-shell calculation of 56 Ni, and the applicability of the method to a system beyond the current limit of exact diagonalization is shown for the pf+g 9/2 -shell calculation of 64 Ge.

  13. Modelling of nuclear glasses by classical and ab initio molecular dynamics; Modelisation de verres intervenant dans le conditionnement des dechets radioactifs par dynamiques moleculaires classique et ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Ganster, P

    2004-10-15

    A calcium aluminosilicate glass of molar composition 67 % SiO{sub 2} - 12 % Al{sub 2}O{sub 3} - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  14. Modeling of nuclear glasses by classical and ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Ganster, P.

    2004-01-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri-coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminum atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author) [fr

  15. Modelling of nuclear glasses by classical and ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Ganster, P.

    2004-10-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  16. Shell-model predictions for Lambda Lambda hypernuclei

    International Nuclear Information System (INIS)

    Gal, A.; Millener, D.

    2011-01-01

    It is shown how the recent shell-model determination of ΛN spin-dependent interaction terms in Λ hypernuclei allows for a reliable deduction of ΛΛ separation energies in ΛΛ hypernuclei across the nuclear p shell. Comparison is made with the available data, highlighting # Lambda# # Lambda# 11 Be and # Lambda# # Lambda# 12 Be which have been suggested as possible candidates for the KEK-E373 HIDA event.

  17. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling

    International Nuclear Information System (INIS)

    Lucas, G.

    2006-10-01

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  18. Experimental Damage Identification of a Model Reticulated Shell

    Directory of Open Access Journals (Sweden)

    Jing Xu

    2017-04-01

    Full Text Available The damage identification of a reticulated shell is a challenging task, facing various difficulties, such as the large number of degrees of freedom (DOFs, the phenomenon of modal localization and transition, and low modeling accuracy. Based on structural vibration responses, the damage identification of a reticulated shell was studied. At first, the auto-regressive (AR time series model was established based on the acceleration responses of the reticulated shell. According to the changes in the coefficients of the AR model between the damaged conditions and the undamaged condition, the damage of the reticulated shell can be detected. In addition, the damage sensitive factors were determined based on the coefficients of the AR model. With the damage sensitive factors as the inputs and the damage positions as the outputs, back-propagation neural networks (BPNNs were then established and were trained using the Levenberg–Marquardt algorithm (L–M algorithm. The locations of the damages can be predicted by the back-propagation neural networks. At last, according to the experimental scheme of single-point excitation and multi-point responses, the impact experiments on a K6 shell model with a scale of 1/10 were conducted. The experimental results verified the efficiency of the proposed damage identification method based on the AR time series model and back-propagation neural networks. The proposed damage identification method can ensure the safety of the practical engineering to some extent.

  19. Many-body forces in nuclear shell-model

    International Nuclear Information System (INIS)

    Rath, P.K.

    1985-01-01

    In the microscopic derivation of the effective Hamiltonian for the nuclear shell model many-body forces between the valence nucleons occur. These many-body forces can be discriminated in ''real'' many-body forces, which can be related to mesonic and internal degrees of freedom of the nucleons, and ''effective'' many-body forces, which arise by the confinement of the nucleonic Hilbert space to the finite-dimension shell-model space. In the present thesis the influences of such three-body forces on the spectra of sd-shell nuclei are studied. For this the two common techniques for shell-model calculations (Oak Ridge-Rochester and Glasgow representation) are extended in such way that a general three-body term in the Hamiltonian can be regarded. The studies show that the repulsive contributions of the considered three-nucleon forces become more important with increasing number of valence nucleons. By this the particle-number dependence of empirical two-nucleon forces can be qualitatively explained. A special kind of effective many-body force occurs in the folded diagram expansion of the energy-dependent effective Hamiltonian for the shell model. Thereby it is shown that the contributions of the folded diagrams with three nucleons are just as important as those with two nucleons. Thus it is to be suspected that the folded diagram expansion contains many-particle terms with arbitrary particle number. The present studies however show that four nucleon effects are neglegible so that the folded diagram expansion can be confined to two- and three-particle terms. In shell-model calculations which extend over several main shells the influences of the spurious center-of-mass motion must be regarded. A procedure is discussed by which these spurious degrees of freedom can be exactly separated. (orig.) [de

  20. Solving the nuclear shell model with an algebraic method

    International Nuclear Information System (INIS)

    Feng, D.H.; Pan, X.W.; Guidry, M.

    1997-01-01

    We illustrate algebraic methods in the nuclear shell model through a concrete example, the fermion dynamical symmetry model (FDSM). We use this model to introduce important concepts such as dynamical symmetry, symmetry breaking, effective symmetry, and diagonalization within a higher-symmetry basis. (orig.)

  1. Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

    Science.gov (United States)

    Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

    2018-01-01

    We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Ab initio modeling of 2D layered organohalide lead perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele; Marchese, Leonardo; Cossi, Maurizio, E-mail: maurizio.cossi@uniupo.it [Dipartimento di Scienze e Innovazione Tecnologica (DISIT), Università del Piemonte Orientale, via T. Michel 11, I-15121 Alessandria (Italy)

    2016-04-28

    A number of 2D layered perovskites A{sub 2}PbI{sub 4} and BPbI{sub 4}, with A and B mono- and divalent ammonium and imidazolium cations, have been modeled with different theoretical methods. The periodic structures have been optimized (both in monoclinic and in triclinic systems, corresponding to eclipsed and staggered arrangements of the inorganic layers) at the DFT level, with hybrid functionals, Gaussian-type orbitals and dispersion energy corrections. With the same methods, the various contributions to the solid stabilization energy have been discussed, separating electrostatic and dispersion energies, organic-organic intralayer interactions and H-bonding effects, when applicable. Then the electronic band gaps have been computed with plane waves, at the DFT level with scalar and full relativistic potentials, and including the correlation energy through the GW approximation. Spin orbit coupling and GW effects have been combined in an additive scheme, validated by comparing the computed gap with well known experimental and theoretical results for a model system. Finally, various contributions to the computed band gaps have been discussed on some of the studied systems, by varying some geometrical parameters and by substituting one cation in another’s place.

  3. Shell model truncation schemes for rotational nuclei

    International Nuclear Information System (INIS)

    Halse, P.; Jaqua, L.; Barrett, B.R.

    1990-01-01

    The suitability of the pair condensate approach for rotational states is studied in a single j = 17/2 shell of identical nucleons interacting through a quadrupole-quadrupole hamiltonian. The ground band and a K = 2 excited band are both studied in detail. A direct comparison of the exact states with those constituting the SD and SDG subspaces is used to identify the important degrees of freedom for these levels. The range of pairs necessary for a good description is found to be highly state dependent; S and D pairs are the major constituents of the low-spin ground band levels, while G pairs are needed for those in the γ-band. Energy spectra are obtained for each truncated subspace. SDG pairs allow accurate reproduction of the binding energy and K = 2 excitation energy, but still give a moment of inertia which is about 30% too small even for the lowest levels

  4. Mayer–Jensen Shell Model and Magic Numbers

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 12; Issue 12. Mayer-Jensen Shell Model and Magic Numbers - An Independent Nucleon Model with Spin-Orbit Coupling. R Velusamy. General Article Volume 12 Issue 12 December 2007 pp 12-24 ...

  5. Decaying and kicked turbulence in a shell model

    DEFF Research Database (Denmark)

    Hooghoudt, Jan Otto; Lohse, Detlef; Toschi, Federico

    2001-01-01

    Decaying and periodically kicked turbulence are analyzed within the Gledzer–Ohkitani–Yamada shell model, to allow for sufficiently large scaling regimes. Energy is transferred towards the small scales in intermittent bursts. Nevertheless, mean field arguments are sufficient to account for the ens......Decaying and periodically kicked turbulence are analyzed within the Gledzer–Ohkitani–Yamada shell model, to allow for sufficiently large scaling regimes. Energy is transferred towards the small scales in intermittent bursts. Nevertheless, mean field arguments are sufficient to account...

  6. The experimental and shell model approach to 100Sn

    International Nuclear Information System (INIS)

    Grawe, H.; Maier, K.H.; Fitzgerald, J.B.; Heese, J.; Spohr, K.; Schubart, R.; Gorska, M.; Rejmund, M.

    1995-01-01

    The present status of experimental approach to 100 Sn and its shell model structure is given. New developments in experimental techniques, such as low background isomer spectroscopy and charged particle detection in 4π are surveyed. Based on recent experimental data shell model calculations are used to predict the structure of the single- and two-nucleon neighbours of 100 Sn. The results are compared to the systematic of Coulomb energies and spin-orbit splitting and discussed with respect to future experiments. (author). 51 refs, 11 figs, 1 tab

  7. Major shell centroids in the symplectic collective model

    International Nuclear Information System (INIS)

    Draayer, J.P.; Rosensteel, G.; Tulane Univ., New Orleans, LA

    1983-01-01

    Analytic expressions are given for the major shell centroids of the collective potential V(#betta#, #betta#) and the shape observable #betta# 2 in the Sp(3,R) symplectic model. The tools of statistical spectroscopy are shown to be useful, firstly, in translating a requirement that the underlying shell structure be preserved into constraints on the parameters of the collective potential and, secondly, in giving a reasonable estimate for a truncation of the infinite dimensional symplectic model space from experimental B(E2) transition strengths. Results based on the centroid information are shown to compare favorably with results from exact calculations in the case of 20 Ne. (orig.)

  8. The alpha-particle and shell models of the nucleus

    International Nuclear Information System (INIS)

    Perring, J.K.; Skyrme, T.H.R.

    1994-01-01

    It is shown that it is possible to write down α-particle wave functions for the ground states of 8 Be, 12 C and 16 O, which become, when antisymmetrized, identical with shell-model wave functions. The α-particle functions are used to obtain potentials which can then be used to derive wave functions and energies of excited states. Most of the low-lying states of 16 O are obtained in this way, qualitative agreement with experiment being found. The shell structure of the 0 + level at 6·06 MeV is analyzed, and is found to consist largely of single-particle excitations. The lifetime for pair-production is calculated, and found to be comparable with the experimental value. The validity of the method is discussed, and comparison made with shell-model calculations. (author). 5 refs, 1 tab

  9. Shell model Monte Carlo investigation of rare earth nuclei

    International Nuclear Information System (INIS)

    White, J. A.; Koonin, S. E.; Dean, D. J.

    2000-01-01

    We utilize the shell model Monte Carlo method to study the structure of rare earth nuclei. This work demonstrates the first systematic full oscillator shell with intruder calculations in such heavy nuclei. Exact solutions of a pairing plus quadrupole Hamiltonian are compared with the static path approximation in several dysprosium isotopes from A=152 to 162, including the odd mass A=153. Some comparisons are also made with Hartree-Fock-Bogoliubov results from Baranger and Kumar. Basic properties of these nuclei at various temperatures and spin are explored. These include energy, deformation, moments of inertia, pairing channel strengths, band crossing, and evolution of shell model occupation numbers. Exact level densities are also calculated and, in the case of 162 Dy, compared with experimental data. (c) 2000 The American Physical Society

  10. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    Energy Technology Data Exchange (ETDEWEB)

    Beridze, George

    2016-07-01

    The studies in this PhD dissertation focus on finding a computationally feasible ab initio methodology which would make the reliable first principle atomistic modeling of nuclear materials possible. Here we tested the performance of the different DFT functionals and the DFT-based methods that explicitly account for the electronic correlations, such as the DFT+U approach, for prediction of structural and thermochemical properties of lanthanide- and actinide-bearing materials. In the previous studies, the value of the Hubbard U parameter, required by the DFT+U method, was often guessed or empirically derived. We applied and extensively tested the recently developed ab initio methods such as the constrained local density approximation (cLDA) and the constrained random phase approximation (cRPA), to compute the Hubbard U parameter values from first principles, thus making the DFT+U method a real it ab initio parameter free approach. Our successful benchmarking studies of the parameter-free DFT+U method, for prediction of the structures and the reaction enthalpies of actinide- and lanthanide-bearing molecular compounds and solids indicate, that the linear response method (cLDA) provides a very good, and consistent with the cRPA prediction, estimate of the Hubbard U parameter. In particular, we found that the Hubbard U parameter value, which describes the strength of the on-site Coulomb repulsion between f-electrons, depends strongly on the oxidation state of the f-element, its local bonding environment and crystalline structure of the materials, which has never been considered in such detail before. We have shown, that the applied computational approach substantially, if not dramatically, reduces the error of the predicted reaction enthalpies making the accuracy of the prediction comparable with the uncertainty of the computational unfeasible, higher order methods of quantum chemistry, and experiments. The derived methodology resulted in various, already published

  11. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    International Nuclear Information System (INIS)

    Beridze, George

    2016-01-01

    The studies in this PhD dissertation focus on finding a computationally feasible ab initio methodology which would make the reliable first principle atomistic modeling of nuclear materials possible. Here we tested the performance of the different DFT functionals and the DFT-based methods that explicitly account for the electronic correlations, such as the DFT+U approach, for prediction of structural and thermochemical properties of lanthanide- and actinide-bearing materials. In the previous studies, the value of the Hubbard U parameter, required by the DFT+U method, was often guessed or empirically derived. We applied and extensively tested the recently developed ab initio methods such as the constrained local density approximation (cLDA) and the constrained random phase approximation (cRPA), to compute the Hubbard U parameter values from first principles, thus making the DFT+U method a real it ab initio parameter free approach. Our successful benchmarking studies of the parameter-free DFT+U method, for prediction of the structures and the reaction enthalpies of actinide- and lanthanide-bearing molecular compounds and solids indicate, that the linear response method (cLDA) provides a very good, and consistent with the cRPA prediction, estimate of the Hubbard U parameter. In particular, we found that the Hubbard U parameter value, which describes the strength of the on-site Coulomb repulsion between f-electrons, depends strongly on the oxidation state of the f-element, its local bonding environment and crystalline structure of the materials, which has never been considered in such detail before. We have shown, that the applied computational approach substantially, if not dramatically, reduces the error of the predicted reaction enthalpies making the accuracy of the prediction comparable with the uncertainty of the computational unfeasible, higher order methods of quantum chemistry, and experiments. The derived methodology resulted in various, already published

  12. Testing refined shell-model interactions in the sd shell: Coulomb excitation of Na26

    CERN Document Server

    Siebeck, B; Blazhev, A; Reiter, P; Altenkirch, R; Bauer, C; Butler, P A; De Witte, H; Elseviers, J; Gaffney, L P; Hess, H; Huyse, M; Kröll, T; Lutter, R; Pakarinen, J; Pietralla, N; Radeck, F; Scheck, M; Schneiders, D; Sotty, C; Van Duppen, P; Vermeulen, M; Voulot, D; Warr, N; Wenander, F

    2015-01-01

    Background: Shell-model calculations crucially depend on the residual interaction used to approximate the nucleon-nucleon interaction. Recent improvements to the empirical universal sd interaction (USD) describing nuclei within the sd shell yielded two new interactions—USDA and USDB—causing changes in the theoretical description of these nuclei. Purpose: Transition matrix elements between excited states provide an excellent probe to examine the underlying shell structure. These observables provide a stringent test for the newly derived interactions. The nucleus Na26 with 7 valence neutrons and 3 valence protons outside the doubly-magic 16O core is used as a test case. Method: A radioactive beam experiment with Na26 (T1/2=1,07s) was performed at the REX-ISOLDE facility (CERN) using Coulomb excitation at safe energies below the Coulomb barrier. Scattered particles were detected with an annular Si detector in coincidence with γ rays observed by the segmented MINIBALL array. Coulomb excitation cross sections...

  13. Shell Model Far From Stability: Island of Inversion Mergers

    Science.gov (United States)

    Nowacki, F.; Poves, A.

    2018-02-01

    In this study we propose a common mechanism for the disappearance of shell closures far from stabilty. With the use of Large Scale Shell Model calculations (SM-CI), we predict that the region of deformation which comprises the heaviest Chromium and Iron isotopes at and beyond N=40 will merge with a new one at N=50 in an astonishing parallel to the N=20 and N=28 case in the Neon and Magnesium isotopes. We propose a valence space including the full pf-shell for the protons and the full sdg shell for the neutrons, which represents a come-back of the the harmonic oscillator shells in the very neutron rich regime. Our calculations preserve the doubly magic nature of the ground state of 78Ni, which, however, exhibits a well deformed prolate band at low excitation energy, providing a striking example of shape coexistence far from stability. This new Island of Inversion (IoI) adds to the four well documented ones at N=8, 20, 28 and 40.

  14. Shell model test of the Porter-Thomas distribution

    International Nuclear Information System (INIS)

    Grimes, S.M.; Bloom, S.D.

    1981-01-01

    Eigenvectors have been calculated for the A=18, 19, 20, 21, and 26 nuclei in an sd shell basis. The decomposition of these states into their shell model components shows, in agreement with other recent work, that this distribution is not a single Gaussian. We find that the largest amplitudes are distributed approximately in a Gaussian fashion. Thus, many experimental measurements should be consistent with the Porter-Thomas predictions. We argue that the non-Gaussian form of the complete distribution can be simply related to the structure of the Hamiltonian

  15. Final Report Fermionic Symmetries and Self consistent Shell Model

    International Nuclear Information System (INIS)

    Zamick, Larry

    2008-01-01

    In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with 'anomoulous' magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them. The importance of a self consistent shell model was emphasized.

  16. Deformed shell model studies of spectroscopic properties of Zn and ...

    Indian Academy of Sciences (India)

    2014-04-05

    Apr 5, 2014 ... April 2014 physics pp. 757–767. Deformed shell model studies of ... experiments without isotopical enrichment thereby reducing the cost considerably. By taking a large mass of the sample because of its low cost, one can ...

  17. Bursts and shocks in a continuum shell model

    DEFF Research Database (Denmark)

    Andersen, Ken Haste; Bohr, Tomas; Jensen, M.H.

    1998-01-01

    We study a burst event, i.e., the evolution of an initial condition having support only in a finite interval of k-space, in the continuum shell model due to Parisi. We show that the continuum equation without forcing or dissipation can be explicitly written in characteristic form and that the right...

  18. Symmetry-guided large-scale shell-model theory

    Czech Academy of Sciences Publication Activity Database

    Launey, K. D.; Dytrych, Tomáš; Draayer, J. P.

    2016-01-01

    Roč. 89, JUL (2016), s. 101-136 ISSN 0146-6410 R&D Projects: GA ČR GA16-16772S Institutional support: RVO:61389005 Keywords : Ab intio shell -model theory * Symplectic symmetry * Collectivity * Clusters * Hoyle state * Orderly patterns in nuclei from first principles Subject RIV: BE - Theoretical Physics Impact factor: 11.229, year: 2016

  19. Projected shell model study of neutron- deficient 122Ce

    Indian Academy of Sciences (India)

    Projected shell model; band diagram; yrast energies; electromagnetic quan- ... signed to 122Ce by detecting γ-rays in coincidence with evaporated charged particles .... 0.75 from the free nucleon values to account for the core-polarization and ...

  20. A different interpretation of the nuclear shell model

    International Nuclear Information System (INIS)

    Fabre de la Ripelle, M.

    1984-12-01

    In the first order approximation the nucleons are moving into a collective well extracted from the two-body N-N interaction. The nuclear shell model is explained by the structure of the first order solution of the Schroedinger equation. In the next step the two-body correlations generated by the N-N potential are introduced in the wave function

  1. A shell-model calculation in terms of correlated subsystems

    International Nuclear Information System (INIS)

    Boisson, J.P.; Silvestre-Brac, B.

    1979-01-01

    A method for solving the shell-model equations in terms of a basis which includes correlated subsystems is presented. It is shown that the method allows drastic truncations of the basis to be made. The corresponding calculations are easy to perform and can be carried out rapidly

  2. Chaotic behaviour of the nuclear shell-model hamiltonian

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Oliveira, N.A. de; Wildenthal, B.H.

    1987-11-01

    Large scale nuclear shell-model calculations for several nuclear systems are discussed. In particular, the statistical baheviour of the energy eigenvalues and eigenstates, are discussed. The chaotic behaviour of the NSMH is then shown to be quite useful in calculating the spreading width of the highly collective multipole giant resonances. (author) [pt

  3. Quantum chaos in the two-center shell model

    Energy Technology Data Exchange (ETDEWEB)

    Milek, B; Noerenberg, W; Rozmej, P [Gesellschaft fuer Schwerionenforschung m.b.H., Darmstadt (Germany, F.R.)

    1989-11-01

    Within an axially symmetric two-center shell model single-particle levels with {Omega}=1/2 are analyzed with respect to their level-spacing distributions and avoided level crossings as functions of the shape parameters. Only for shapes sufficiently far from any additional symmetry, ideal Wigner distributions are found as signature for quantum chaos. (orig.).

  4. Quantum chaos in the two-center shell model

    Energy Technology Data Exchange (ETDEWEB)

    Milek, B; Noerenberg, W; Rozmej, P

    1989-03-01

    Within an axially symmetric two-center shell model single-particle levels with ..cap omega.. = 1/2 are analyzed with respect to their level-spacing distributions and avoided level crossings as functions of the shape parameters. Only for shapes sufficiently far from any additional symmetry, ideal Wigner distributions are found as signature for quantum chaos.

  5. Intruder level and deformation in SD-pair shell model

    International Nuclear Information System (INIS)

    Luo Yan'an; Ning Pingzhi; Pan Feng

    2004-01-01

    The influence of intruder level on nuclear deformation is studied within the framework of the nucleon-pair shell model truncated to an SD-pair subspace. The results suggest that the intruder level has a tendency to reduce the deformation and plays an important role in determining the onset of rotational behavior. (authors)

  6. Acoustic modeling of shell-encapsulated gas bubbles

    NARCIS (Netherlands)

    P.J.A. Frinking (Peter); N. de Jong (Nico)

    1998-01-01

    textabstractExisting theoretical models do not adequately describe the scatter and attenuation properties of the ultrasound contrast agents Quantison(TM) and Myomap(TM). An adapted version of the Rayleigh-Plesset equation, in which the shell is described by a viscoelastic solid, is proposed and

  7. Ab initio modeling of plasticity in HCP metals: pure zirconium and titanium and effect of oxygen

    International Nuclear Information System (INIS)

    Chaari, Nermine

    2015-01-01

    We performed atomistic simulations to determine screw dislocations properties in pure zirconium and titanium and to explain the hardening effect attributed to oxygen alloying in both hexagonal close-packed transition metals. We used two energetic models: ab initio calculations based on the density functional theory and calculations with an empirical potential. The complete energetic profile of the screw dislocation when gliding in the different slip planes is obtained in pure Zr. Our calculations reveal the existence of a metastable configuration of the screw dislocation partially spread in the first order pyramidal plane. This configuration is responsible for the cross slip of screw dislocations from prismatic planes, the easiest glide planes, to pyramidal or basal planes. This energy profile is affected by oxygen addition. Ab initio calculations reveal two main effects: oxygen enhances pyramidal cross slip by modifying the dislocation core structure, and pins the dislocation in its metastable sessile configuration. The same modeling approach is applied to titanium. In pure Ti, the same configurations of the screw dislocation in Zr are obtained, but with different energy levels. This leads to a different gliding mechanism. The same way as in Zr, oxygen enhances pyramidal glide in Ti by modifying the dislocation core structure. Besides, oxygen atom lowers the energy of the metastable configuration but not enough to pin the dislocation in this sessile configuration. (author) [fr

  8. Super-hypernuclei in the quark-shell model, 2

    International Nuclear Information System (INIS)

    Terazawa, Hidezumi.

    1989-07-01

    By following the previous paper, where the quark-shell model of nuclei in quantum chromodynamics is briefly reviewed, a short review of the MIT bag model of nuclei is presented for comparison and a simple estimate of the Hλ ('hexalambda') mass is also made for illustration. Furthermore, an even shorter review of the 'nucleon cluster model' of nuclei is presented for further comparison. (J.P.N.)

  9. Connections between the dynamical symmetries in the microscopic shell model

    Energy Technology Data Exchange (ETDEWEB)

    Georgieva, A. I., E-mail: anageorg@issp.bas.bg [Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria); Drumev, K. P. [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, Sofia 1784 (Bulgaria)

    2016-03-25

    The dynamical symmetries of the microscopic shell model appear as the limiting cases of a symmetry adapted Pairing-Plus-Quadrupole Model /PQM/, with a Hamiltonian containing isoscalar and isovector pairing and quadrupole interactions. We establish a correspondence between each of the three types of pairing bases and Elliott’s SU(3) basis, that describes collective rotation of nuclear systems with quadrupole deformation. It is derived from their complementarity to the same LS coupling chain of the shell model number conserving algebra. The probability distribution of the S U(3) basis states within the pairing eigenstates is also obtained through a numerical diagonalization of the PQM Hamiltonian in each limit. We introduce control parameters, which define the phase diagram of the model and determine the role of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.

  10. Ab initio Calculations of Charge Symmetry Breaking in the A=4 Hypernuclei

    Czech Academy of Sciences Publication Activity Database

    Gazda, Daniel; Gal, A.

    2016-01-01

    Roč. 116, č. 12 (2016), s. 122501 ISSN 0031-9007 R&D Projects: GA ČR(CZ) GA15-04301S Institutional support: RVO:61389005 Keywords : ab initio * shell model * four-body calculations Subject RIV: BE - Theoretical Physics Impact factor: 8.462, year: 2016

  11. Light neutron-rich hypernuclei from the importance-truncated no-core shell model

    Science.gov (United States)

    Wirth, Roland; Roth, Robert

    2018-04-01

    We explore the systematics of ground-state and excitation energies in singly-strange hypernuclei throughout the helium and lithium isotopic chains - from He5Λ to He11Λ and from Li7Λ to Li12Λ - in the ab initio no-core shell model with importance truncation. All calculations are based on two- and three-baryon interaction from chiral effective field theory and we employ a similarity renormalization group transformation consistently up to the three-baryon level to improve the model-space convergence. While the absolute energies of hypernuclear states show a systematic variation with the regulator cutoff of the hyperon-nucleon interaction, the resulting neutron separation energies are very stable and in good agreement with available data for both nucleonic parents and their daughter hypernuclei. We provide predictions for the neutron separation energies and the spectra of neutron-rich hypernuclei that have not yet been observed experimentally. Furthermore, we find that the neutron drip lines in the helium and lithium isotopic chains are not changed by the addition of a hyperon.

  12. Determination of Hamiltonian matrix for IBM4 and compare it is self value with shells model

    International Nuclear Information System (INIS)

    Slyman, S.; Hadad, S.; Souman, H.

    2004-01-01

    The Hamiltonian is determined using the procedure OAI and the mapping of (IBM4) states into the shell model, which is based on the seniority classification scheme. A boson sub-matrix of the shell model Hamiltonian for the (sd) 4 configuration is constructed, and is proved to produce the same eigenvalues as the shell model Hamiltonian for the corresponding fermion states. (authors)

  13. A REMARK ON FORMAL MODELS FOR NONLINEARLY ELASTIC MEMBRANE SHELLS

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    This paper gives all the two-dimensional membrane models obtained from formal asymptotic analysis of the three-dimensional geometrically exact nonlinear model of a thin elastic shell made with a Saint Venant-Kirchhoff material. Therefore, the other models can be quoted as flexural nonlinear ones. The author also gives the formal equations solved by the associated stress tensor and points out that only one of those models leads, by linearization, to the “classical” linear limiting membrane model, whose juetification has already been established by a convergence theorem.

  14. Dynamic model of open shell structures buried in poroelastic soils

    Science.gov (United States)

    Bordón, J. D. R.; Aznárez, J. J.; Maeso, O.

    2017-08-01

    This paper is concerned with a three-dimensional time harmonic model of open shell structures buried in poroelastic soils. It combines the dual boundary element method (DBEM) for treating the soil and shell finite elements for modelling the structure, leading to a simple and efficient representation of buried open shell structures. A new fully regularised hypersingular boundary integral equation (HBIE) has been developed to this aim, which is then used to build the pair of dual BIEs necessary to formulate the DBEM for Biot poroelasticity. The new regularised HBIE is validated against a problem with analytical solution. The model is used in a wave diffraction problem in order to show its effectiveness. It offers excellent agreement for length to thickness ratios greater than 10, and relatively coarse meshes. The model is also applied to the calculation of impedances of bucket foundations. It is found that all impedances except the torsional one depend considerably on hydraulic conductivity within the typical frequency range of interest of offshore wind turbines.

  15. Cluster shell model: I. Structure of 9Be, 9B

    Science.gov (United States)

    Della Rocca, V.; Iachello, F.

    2018-05-01

    We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.

  16. Projected shell model description of N = 114 superdeformed isotone nuclei

    International Nuclear Information System (INIS)

    Guo, R S; Chen, L M; Chou, C H

    2006-01-01

    A systematic description of the yrast superdeformed (SD) bands in N 114, Z = 80-84 isotone nuclei using the projected shell model is presented. The calculated γ-ray energies, moment of inertia and M1 transitions are compared with the data for which spin is assigned. Excellent agreement with the available data for all isotones is obtained. The calculated electromagnetic properties provide a microscopic understanding of those measured nuclei. Some predictions in superdeformed nuclei are also discussed

  17. An IBM-3 hamiltonian from a multi-j-shell model

    International Nuclear Information System (INIS)

    Evans, J.A.; Elliott, J.P.; Lac, V.S.; Long, G.L.

    1995-01-01

    The number and isospin dependence of the hamiltonian in the isospin invariant form (IBM-3) of the boson model is deduced from a seniority mapping onto a shell-model system of several shells. The numerical results are compared with earlier work for a single j-shell. (orig.)

  18. Shell model calculations for stoichiometric Na β-alumina

    International Nuclear Information System (INIS)

    Wang, J.C.

    1985-01-01

    Walker and Catlow recently reported the results of their shell model calculations for the structure and transport of Na β-alumina (Naβ). The main computer programs used by Walker and Catlow for their calculations are PLUTO and HADES III. The latter, a recent version of HADES II written for cubic crystals, is believed to be applicable to defects in crystals of both cubic and hexagonal symmetry. PLUTO is usually used in calculating properties of perfect crystals before defects are introduced into the structure. Walker and Catlow claim that, in some respects, their models are superior to those of Wang et al. Yet, their results are quite different from those observed experimentally. In this work these differences are investigated by using a computer program designed to calculate lattice energies for s Naβ using the same shell model parameters adopted by Walker and Catlow. The core and shell positions of all ions, as well as the lattice parameters, were fully relaxed. The calculated energy difference between aBR and BR sites (0.33 eV) is about twice as large as that reported by Walker and Catlow. The present results also show that the relaxed oxygen ion positions next to the conduction plane in this case are displaced from their observed sites reported. When the core-shell spring constant of the oxygen ion was adjusted to minimize these displacements, the above-mentioned energy difference increased to about 0.56 eV. These results cast doubt on the fluid conduction plane structure suggested by Walker and Catlow and on the defect structure and activation energy obtained from their calculations

  19. Recent evolution of theoretical models in inner shell photoionization

    International Nuclear Information System (INIS)

    Combet Farnoux, F.

    1978-01-01

    This paper is a brief review of various atomic theoretical models recently developed to calculate photoionization cross sections in the low energy range (from the far ultraviolet to the soft X ray region). For both inner and outer shells concerned, we emphasize the necessity to go beyond the independent particle models by means of the introduction of correlation effects in both initial and final states. The basic physical ideas of as elaborated models as Random Phase Approximation with exchange, Many Body Perturbation Theory and R matrix Theory are outlined and summarized. As examples, the results of some calculations are shown and compared with experiment

  20. Phases and phase transitions in the algebraic microscopic shell model

    Directory of Open Access Journals (Sweden)

    Georgieva A. I.

    2016-01-01

    Full Text Available We explore the dynamical symmetries of the shell model number conserving algebra, which define three types of pairing and quadrupole phases, with the aim to obtain the prevailing phase or phase transition for the real nuclear systems in a single shell. This is achieved by establishing a correspondence between each of the pairing bases with the Elliott’s SU(3 basis that describes collective rotation of nuclear systems. This allows for a complete classification of the basis states of different number of particles in all the limiting cases. The probability distribution of the SU(3 basis states within theirs corresponding pairing states is also obtained. The relative strengths of dynamically symmetric quadrupole-quadrupole interaction in respect to the isoscalar, isovector and total pairing interactions define a control parameter, which estimates the importance of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.

  1. CONFOLD2: improved contact-driven ab initio protein structure modeling.

    Science.gov (United States)

    Adhikari, Badri; Cheng, Jianlin

    2018-01-25

    Contact-guided protein structure prediction methods are becoming more and more successful because of the latest advances in residue-residue contact prediction. To support contact-driven structure prediction, effective tools that can quickly build tertiary structural models of good quality from predicted contacts need to be developed. We develop an improved contact-driven protein modelling method, CONFOLD2, and study how it may be effectively used for ab initio protein structure prediction with predicted contacts as input. It builds models using various subsets of input contacts to explore the fold space under the guidance of a soft square energy function, and then clusters the models to obtain the top five models. CONFOLD2 obtains an average reconstruction accuracy of 0.57 TM-score for the 150 proteins in the PSICOV contact prediction dataset. When benchmarked on the CASP11 contacts predicted using CONSIP2 and CASP12 contacts predicted using Raptor-X, CONFOLD2 achieves a mean TM-score of 0.41 on both datasets. CONFOLD2 allows to quickly generate top five structural models for a protein sequence when its secondary structures and contacts predictions at hand. The source code of CONFOLD2 is publicly available at https://github.com/multicom-toolbox/CONFOLD2/ .

  2. Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

    Czech Academy of Sciences Publication Activity Database

    Dytrych, Tomáš; Maris, P.; Launey, K. D.; Draayer, J. P.; Vary, J. P.; Langr, D.; Saule, E.; Caprio, M. A.; Catalyurek, U.; Sosonkina, M.

    2016-01-01

    Roč. 207, OCT (2016), s. 202-210 ISSN 0010-4655 R&D Projects: GA ČR GA16-16772S Institutional support: RVO:61389005 Keywords : nuclear structure * Ab initio methods * Shell model * models based on group theory Subject RIV: BE - Theoretical Physics Impact factor: 3.936, year: 2016

  3. A Simplified Ab Initio Cosmic-ray Modulation Model with Simulated Time Dependence and Predictive Capability

    Science.gov (United States)

    Moloto, K. D.; Engelbrecht, N. E.; Burger, R. A.

    2018-06-01

    A simplified ab initio approach is followed to model cosmic-ray proton modulation, using a steady-state three-dimensional stochastic solver of the Parker transport equation that simulates some effects of time dependence. Standard diffusion coefficients based on Quasilinear Theory and Nonlinear Guiding Center Theory are employed. The spatial and temporal dependences of the various turbulence quantities required as inputs for the diffusion, as well as the turbulence-reduced drift coefficients, follow from parametric fits to results from a turbulence transport model as well as from spacecraft observations of these turbulence quantities. Effective values are used for the solar wind speed, magnetic field magnitude, and tilt angle in the modulation model to simulate temporal effects due to changes in the large-scale heliospheric plasma. The unusually high cosmic-ray intensities observed during the 2009 solar minimum follow naturally from the current model for most of the energies considered. This demonstrates that changes in turbulence contribute significantly to the high intensities during that solar minimum. We also discuss and illustrate how this model can be used to predict future cosmic-ray intensities, and comment on the reliability of such predictions.

  4. Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses.

    Science.gov (United States)

    Baral, Khagendra; Li, Aize; Ching, Wai-Yim

    2017-10-12

    A density functional theory (DFT)-based ab initio molecular dynamics (AIMD) has been applied to simulate models of single and mixed alkali silicate glasses with two different molar concentrations of alkali oxides. The structural environments and spatial distributions of alkali ions in the 10 simulated models with 20% and 30% of Li, Na, K and equal proportions of Li-Na and Na-K are studied in detail for subtle variations among the models. Quantum mechanical calculations of electronic structures, interatomic bonding, and mechanical and optical properties are carried out for each of the models, and the results are compared with available experimental observation and other simulations. The calculated results are in good agreement with the experimental data. We have used the novel concept of using the total bond order density (TBOD), a quantum mechanical metric, to characterize internal cohesion in these glass models. The mixed alkali effect (MAE) is visible in the bulk mechanical properties but not obvious in other physical properties studied in this paper. We show that Li doping deviates from expected trend due to the much stronger Li-O bonding than those of Na and K doping. The approach used in this study is in contrast with current studies in alkali-doped silicate glasses based only on geometric characterizations.

  5. The creep analysis of shell structures using generalised models

    International Nuclear Information System (INIS)

    Boyle, J.T.; Spence, J.

    1981-01-01

    In this paper a new, more complete estimate of the accuracy of the stationary creep model is given for the general case through the evaluation of exact and approximate energy surfaces. In addition, the stationary model is extended to include more general non-stationary (combined elastic-creep) behaviour and to include the possibility of material deterioration through damage. The resulting models are then compared to existing exact solutions for several shell structures - e.g. a thin pressurised cylinder, a curved pipe in bending and an S-bellows under axial extension with large deflections. In each case very good agreement is obtained. Although requiring similar computing effort, so that the same solution techniques can be utilised, the calculation times are shown to be significantly reduced using the generalised approach. In conclusion, it has been demonstrated that a new simple mechanical model of a thin shell in creep, with or without material deterioration can be constructed; the model is assessed in detail and successfully compared to existing solutions. (orig./HP)

  6. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra

    International Nuclear Information System (INIS)

    Colgan, J.; Judge, E.J.; Kilcrease, D.P.; Barefield, J.E.

    2014-01-01

    We report on efforts to model the Fe emission spectrum generated from laser-induced breakdown spectroscopy (LIBS) measurements on samples of pure iron oxide (Fe 2 O 3 ). Our modeling efforts consist of several components. We begin with ab-initio atomic structure calculations performed by solving the Hartree–Fock equations for the neutral and singly ionized stages of Fe. Our energy levels are then adjusted to their experimentally known values. The atomic transition probabilities and atomic collision quantities are also computed in an ab-initio manner. We perform LTE or non-LTE calculations that generate level populations and, subsequently, an emission spectrum for the iron plasma for a range of electron temperatures and electron densities. Such calculations are then compared to the experimental spectrum. We regard our work as a preliminary modeling effort that ultimately strives towards the modeling of emission spectra from even more complex samples where less atomic data are available. - Highlights: • LIBS plasma of iron oxide • Ab-initio theoretical Modeling • Discussion of LTE versus non-LTE criteria and assessment • Boltzmann plots for Fe—determination of when LTE is a valid assumption • Emission spectra for Fe—comparison of theoretical modeling and measurement: good agreement obtained

  7. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Morgan, Dane [Univ. of Wisconsin, Madison, WI (United States); Yang, Yong Austin [Univ. of Wisconsin, Madison, WI (United States)

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

  8. A Shell Model for Free Vibration Analysis of Carbon Nanoscroll

    Directory of Open Access Journals (Sweden)

    Amin Taraghi Osguei

    2017-04-01

    Full Text Available Carbon nanoscroll (CNS is a graphene sheet rolled into a spiral structure with great potential for different applications in nanotechnology. In this paper, an equivalent open shell model is presented to study the vibration behavior of a CNS with arbitrary boundary conditions. The equivalent parameters used for modeling the carbon nanotubes are implemented to simulate the CNS. The interactions between the layers of CNS due to van der Waals forces are included in the model. The uniformly distributed translational and torsional springs along the boundaries are considered to achieve a unified solution for different boundary conditions. To study the vibration characteristics of CNS, total energy including strain energy, kinetic energy, and van der Waals energy are minimized using the Rayleigh-Ritz technique. The first-order shear deformation theory has been utilized to model the shell. Chebyshev polynomials of first kind are used to obtain the eigenvalue matrices. The natural frequencies and corresponding mode shapes of CNS in different boundary conditions are evaluated. The effect of electric field in axial direction on the natural frequencies and mode shapes of CNS is investigated. The results indicate that, as the electric field increases, the natural frequencies decrease.

  9. Holographic shell model: Stack data structure inside black holes?

    Science.gov (United States)

    Davidson, Aharon

    2014-03-01

    Rather than tiling the black hole horizon by Planck area patches, we suggest that bits of information inhabit, universally and holographically, the entire black core interior, a bit per a light sheet unit interval of order Planck area difference. The number of distinguishable (tagged by a binary code) configurations, counted within the context of a discrete holographic shell model, is given by the Catalan series. The area entropy formula is recovered, including Cardy's universal logarithmic correction, and the equipartition of mass per degree of freedom is proven. The black hole information storage resembles, in the count procedure, the so-called stack data structure.

  10. Nuclear deformation in the configuration-interaction shell model

    Science.gov (United States)

    Alhassid, Y.; Bertsch, G. F.; Gilbreth, C. N.; Mustonen, M. T.

    2018-02-01

    We review a method that we recently introduced to calculate the finite-temperature distribution of the axial quadrupole operator in the laboratory frame using the auxiliary-field Monte Carlo technique in the framework of the configuration-interaction shell model. We also discuss recent work to determine the probability distribution of the quadrupole shape tensor as a function of intrinsic deformation β,γ by expanding its logarithm in quadrupole invariants. We demonstrate our method for an isotope chain of samarium nuclei whose ground states describe a crossover from spherical to deformed shapes.

  11. Intrinsic Density Matrices of the Nuclear Shell Model

    International Nuclear Information System (INIS)

    Deveikis, A.; Kamuntavichius, G.

    1996-01-01

    A new method for calculation of shell model intrinsic density matrices, defined as two-particle density matrices integrated over the centre-of-mass position vector of two last particles and complemented with isospin variables, has been developed. The intrinsic density matrices obtained are completely antisymmetric, translation-invariant, and do not employ a group-theoretical classification of antisymmetric states. They are used for exact realistic density matrix expansion within the framework of the reduced Hamiltonian method. The procedures based on precise arithmetic for calculation of the intrinsic density matrices that involve no numerical diagonalization or orthogonalization have been developed and implemented in the computer code. (author). 11 refs., 2 tabs

  12. Realistic shell-model calculations for Sn isotopes

    International Nuclear Information System (INIS)

    Covello, A.; Andreozzi, F.; Coraggio, L.; Gargano, A.; Porrino, A.

    1997-01-01

    We report on a shell-model study of the Sn isotopes in which a realistic effective interaction derived from the Paris free nucleon-nucleon potential is employed. The calculations are performed within the framework of the seniority scheme by making use of the chain-calculation method. This provides practically exact solutions while cutting down the amount of computational work required by a standard seniority-truncated calculation. The behavior of the energy of several low-lying states in the isotopes with A ranging from 122 to 130 is presented and compared with the experimental one. (orig.)

  13. Morphing the Shell Model into an Effective Theory

    International Nuclear Information System (INIS)

    Haxton, W. C.; Song, C.-L.

    2000-01-01

    We describe a strategy for attacking the canonical nuclear structure problem--bound-state properties of a system of point nucleons interacting via a two-body potential--which involves an expansion in the number of particles scattering at high momenta, but is otherwise exact. The required self-consistent solutions of the Bloch-Horowitz equation for effective interactions and operators are obtained by an efficient Green's function method based on the Lanczos algorithm. We carry out this program for the simplest nuclei, d and 3 He , in order to explore the consequences of reformulating the shell model as a controlled effective theory. (c) 2000 The American Physical Society

  14. Moments Method for Shell-Model Level Density

    International Nuclear Information System (INIS)

    Zelevinsky, V; Horoi, M; Sen'kov, R A

    2016-01-01

    The modern form of the Moments Method applied to the calculation of the nuclear shell-model level density is explained and examples of the method at work are given. The calculated level density practically exactly coincides with the result of full diagonalization when the latter is feasible. The method provides the pure level density for given spin and parity with spurious center-of-mass excitations subtracted. The presence and interplay of all correlations leads to the results different from those obtained by the mean-field combinatorics. (paper)

  15. Shell-model Monte Carlo studies of nuclei

    International Nuclear Information System (INIS)

    Dean, D.J.

    1997-01-01

    The pair content and structure of nuclei near N = Z are described in the frwnework of shell-model Monte Carlo (SMMC) calculations. Results include the enhancement of J=0 T=1 proton-neutron pairing at N=Z nuclei, and the maxked difference of thermal properties between even-even and odd-odd N=Z nuclei. Additionally, a study of the rotational properties of the T=1 (ground state), and T=0 band mixing seen in 74 Rb is presented

  16. Tunneling of electrons via rotor–stator molecular interfaces: Combined ab initio and model study

    Energy Technology Data Exchange (ETDEWEB)

    Petreska, Irina, E-mail: irina.petreska@pmf.ukim.mk [Institute of Physics, Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University, PO Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Ohanesjan, Vladimir [Institute of Physics, Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University, PO Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Pejov, Ljupčo [Institute of Chemistry, Department of Physical Chemistry, Ss. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Kocarev, Ljupčo [Macedonian Academy of Sciences and Arts, Krste Misirkov 2, PO Box 428, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Faculty of Computer Science and Engineering, Ss. Cyril and Methodius University, Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of)

    2016-07-01

    Tunneling of electrons through rotor–stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons’ formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green’s Function Formalism.

  17. Ab initio Based Modeling of Radiation Effects in Multi-Component Alloys: Final Scientific/Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Dane Morgan

    2010-06-10

    The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radiation induced segregation (RIS) in Ni-Fe-Cr alloys. The project had the following key accomplishments • Development of a large database of ab initio energetics that can be used by many researchers in the future for increased understanding of this system. For example, we have the first calculations showing a dramatic stabilization effect of Cr-Cr interstitial dumbbells in Ni. • Prediction of both vacancy and interstitial diffusion constants for Ni-Cr and Ni-Fe for dilute Cr and Fe. This work included generalization of widely used multifrequency models to make use of ab initio derived energetics and thermodynamics. • Prediction of qualitative trends of RIS from vacancy and interstitial mechanisms, suggesting the two types of defect fluxes drive Cr RIS in opposite directions. • Detailed kinetic Monte Carlo modeling of diffusion by vacancy mechanism in Ni-Cr as a function of Cr concentration. The results demonstrate that Cr content can have a significant effect on RIS. • Development of a quantitative RIS transport model, including models for thermodynamic factors and boundary conditions.

  18. Speciation of magnesium in monohydrocalcite: XANES, ab initio and geochemical modeling

    Science.gov (United States)

    Fukushi, Keisuke; Suzuki, Yuma; Kawano, Jun; Ohno, Takeshi; Ogawa, Masahiro; Yaji, Toyonari; Takahashi, Yoshio

    2017-09-01

    Monohydrocalcite (MHC: CaCO3·H2O), a rare carbonate mineral formed under surface conditions, is usually observed in nature as containing a variable amount of Mg, with a 0.007-0.45 Mg/Ca mole ratio. The variable Mg composition in MHC is anticipated as a promising proxy to assess paleo-hydrochemistry especially in saline lakes. Although the roles of Mg on the formation and stability of MHC have been studied intensively, the Mg speciation in MHC has remained unclear and controversial. This study examined Mg speciation in MHC using X-ray absorption near edge structure (XANES), ab initio molecular simulation, and geochemical modeling. Mg-XANES spectra of MHC with different Mg/Ca ratios prepared from mixing solutions of Na2CO3, CaCl2 and MgCl2 revealed that the Mg in MHC is a mixture of amorphous Mg carbonate (AMC) and other Mg containing phase. The contribution of AMC to total Mg is negatively correlated to the crystallinity of MHC. Results show that AMC might play a protective role in the crystallization and the transformation to stable calcium carbonates. Ab initio calculation of Mg2+ substitution into MHC showed that a limited amount of Mg2+ can be incorporated into the MHC structure. Six-fold coordination of Mg2+ is substituted for eight-fold coordination of Ca2+ in the MHC structure. The other type of Mg in MHC revealed from the XANES analyses most likely corresponds to the structural Mg in MHC. The contribution of the structural Mg is almost constant at 0.06 in Mg/Ca, representing the limit of solid solubility of Mg in MHC. The solubility products of the MHC with the limit of solid solubility of Mg and the AMC associated with MHC were estimated from the reacted solution compositions. Prediction of the Mg/Ca ratio as a function of the initial solution conditions using solubility reasonably reproduces the observed apparent Mg/Ca ratios in MHC from the present study and earlier studies. The apparent Mg/Ca ratio of MHC is useful to elucidate water chemistry

  19. Angular momentum dependence of the distribution of shell model eigenenergies

    International Nuclear Information System (INIS)

    Yen, M.K.

    1974-01-01

    In the conventional shell model calculation the many-particle energy matrices are constructed and diagonalized for definite angular momentum and parity. However the resulting set of eigenvalues possess a near normal behavior and hence a simple statistical description is possible. Usually one needs only about four parameters to capture the average level densities if the size of the set is not too small. The parameters are essentially moments of the distribution. But the difficulty lies in the yet unsolved problem of calculating moments in the fixed angular momentum subspace. We have derived a formula to approximate the angular momentum projection dependence of any operator averaged in a shell model basis. This approximate formula which is a truncated series in Hermite polynomials has been proved very good numerically and justified analytically for large systems. Applying this formula to seven physical cases we have found that the fixed angular momentum projection energy centroid, width and higher central moments can be obtained accurately provided for even-even nuclei the even and odd angular momentum projections are treated separately. Using this information one can construct the energy distribution for fixed angular momentum projection assuming normal behavior. Then the fixed angular momentum level densities are deduced and spectra are extracted. Results are in reasonably good agreement with the exact values although not as good as those obtained using exact fixed angular momentum moments. (Diss. Abstr. Int., B)

  20. Shell model in-water frequencies of the core barrel

    International Nuclear Information System (INIS)

    Takeuchi, K.; De Santo, D.F.

    1980-01-01

    Natural frequencies of a 1/24th-scale core barrel/vessel model in air and in water are measured by determining frequency responses to applied forces. The measured data are analyzed by the use of the one-dimensional fluid-structure computer code, MULTIFLEX, developed to calculate the hydraulic force. The fluid-structure interaction in the downcomer annulus is computed with a one-dimensional network model formed to be equivalent to two-dimensional fluid-structure interaction. The structural model incorporated in MULTIFLEX is substantially simpler than that necessary for structural analyses. Proposed for computation of structural dynamics is the projector method than can deal with the beam mode by modal analysis and the other shell modes by a direct integration method. Computed in-air and in-water frequencies agree fairly well with the experimental data, verifying the above MULTIFLEX technique

  1. Shell-model-based deformation analysis of light cadmium isotopes

    Science.gov (United States)

    Schmidt, T.; Heyde, K. L. G.; Blazhev, A.; Jolie, J.

    2017-07-01

    Large-scale shell-model calculations for the even-even cadmium isotopes 98Cd-108Cd have been performed with the antoine code in the π (2 p1 /2;1 g9 /2) ν (2 d5 /2;3 s1 /2;2 d3 /2;1 g7 /2;1 h11 /2) model space without further truncation. Known experimental energy levels and B (E 2 ) values could be well reproduced. Taking these calculations as a starting ground we analyze the deformation parameters predicted for the Cd isotopes as a function of neutron number N and spin J using the methods of model independent invariants introduced by Kumar [Phys. Rev. Lett. 28, 249 (1972), 10.1103/PhysRevLett.28.249] and Cline [Annu. Rev. Nucl. Part. Sci. 36, 683 (1986), 10.1146/annurev.ns.36.120186.003343].

  2. Determination of a silane intermolecular force field potential model from an ab initio calculation

    International Nuclear Information System (INIS)

    Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

    2010-01-01

    Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

  3. A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO

    International Nuclear Information System (INIS)

    Trevisan, Cynthia S.; Houfek, Karel; Zhang, Zhiyong; Orel, Ann E.; McCurdy, C. William; Rescigno, Thomas N.

    2005-01-01

    We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the loW--energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above

  4. Modeling plate shell structures using pyFormex

    DEFF Research Database (Denmark)

    Bagger, Anne; Verhegghe, Benedict; Hertz, Kristian Dahl

    2009-01-01

    A shell structure made of glass combines a light-weight structural concept with glass’ high permeability to light. If the geometry of the structure is plane-based facetted (plate shell structure), the glass elements will be plane panes, and these glass panes will comprise the primary load...... (plate shells and triangulated lattice shells) may not differ in complexity regarding the topology, but when it comes to the practical generation of the geometry, e.g. in CAD, the plate shell is far more troublesome to handle than the triangulated geometry. The free software tool “pyFormex”, developed...

  5. Importance-truncated no-core shell model for fermionic many-body systems

    Energy Technology Data Exchange (ETDEWEB)

    Spies, Helena

    2017-03-15

    The exact solution of quantum mechanical many-body problems is only possible for few particles. Therefore, numerical methods were developed in the fields of quantum physics and quantum chemistry for larger particle numbers. Configuration Interaction (CI) methods or the No-Core Shell Model (NCSM) allow ab initio calculations for light and intermediate-mass nuclei, without resorting to phenomenology. An extension of the NCSM is the Importance-Truncated No-Core Shell Model, which uses an a priori selection of the most important basis states. The importance truncation was first developed and applied in quantum chemistry in the 1970s and latter successfully applied to models of light and intermediate mass nuclei. Other numerical methods for calculations for ultra-cold fermionic many-body systems are the Fixed-Node Diffusion Monte Carlo method (FN-DMC) and the stochastic variational approach with Correlated Gaussian basis functions (CG). There are also such method as the Coupled-Cluster method, Green's Function Monte Carlo (GFMC) method, et cetera, used for calculation of many-body systems. In this thesis, we adopt the IT-NCSM for the calculation of ultra-cold Fermi gases at unitarity. Ultracold gases are dilute, strongly correlated systems, in which the average interparticle distance is much larger than the range of the interaction. Therefore, the detailed radial dependence of the potential is not resolved, and the potential can be replaced by an effective contact interaction. At low energy, s-wave scattering dominates and the interaction can be described by the s-wave scattering length. If the scattering length is small and negative, Cooper-pairs are formed in the Bardeen-Cooper-Schrieffer (BCS) regime. If the scattering length is small and positive, these Cooper-pairs become strongly bound molecules in a Bose-Einstein-Condensate (BEC). In between (for large scattering lengths) is the unitary limit with universal properties. Calculations of the energy spectra

  6. Equivalence of the spherical and deformed shell-model approach to intruder states

    International Nuclear Information System (INIS)

    Heyde, K.; Coster, C. de; Ryckebusch, J.; Waroquier, M.

    1989-01-01

    We point out that the description of intruder states, incorporating particle-hole (p-h) excitation across a closed shell in the spherical shell model or a description starting from the Nilsson model are equivalent. We furthermore indicate that the major part of the nucleon-nucleon interaction, responsible for the low excitation energy of intruder states comes as a two-body proton-neutron quadrupole interaction in the spherical shell model. In the deformed shell model, quadrupole binding energy is gained mainly through the one-body part of the potential. (orig.)

  7. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M. [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  8. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    International Nuclear Information System (INIS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-01-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band

  9. Simple and accurate model for voltage-dependent resistance of metallic carbon nanotube interconnects: An ab initio study

    International Nuclear Information System (INIS)

    Yamacli, Serhan; Avci, Mutlu

    2009-01-01

    In this work, development of a voltage dependent resistance model for metallic carbon nanotubes is aimed. Firstly, the resistance of metallic carbon nanotube interconnects are obtained from ab initio simulations and then the voltage dependence of the resistance is modeled through regression. Self-consistent non-equilibrium Green's function formalism combined with density functional theory is used for calculating the voltage dependent resistance of metallic carbon nanotubes. It is shown that voltage dependent resistances of carbon nanotubes can be accurately modeled as a polynomial function which enables rapid integration of carbon nanotube interconnect models into electronic design automation tools.

  10. The ab initio model potential method. Second series transition metal elements

    International Nuclear Information System (INIS)

    Barandiaran, Z.; Seijo, L.; Huzinaga, S.

    1990-01-01

    The ab initio core method potential model (AIMP) has already been presented in its nonrelativistic version and applied to the main group and first series transition metal elements [J. Chem. Phys. 86, 2132 (1987); 91, 7011 (1989)]. In this paper we extend the AIMP method to include relativistic effects within the Cowan--Griffin approximation and we present relativistic Zn-like core model potentials and valence basis sets, as well as their nonrelativistic Zn-like core and Kr-like core counterparts. The pilot molecular calculations on YO, TcO, AgO, and AgH reveal that the 4p orbital is indeed a core orbital only at the end part of the series, whereas the 4s orbital can be safely frozen from Y to Cd. The all-electron and model potential results agree in 0.01--0.02 A in R e and 25--50 cm -1 in bar ν e if the same type of valence part of the basis set is used. The comparison of the relativistic results on AgH with those of the all-electron Dirac--Fock calculations by Lee and McLean is satisfactory: the absolute value of R e is reproduced within the 0.01 A margin and the relativistic contraction of 0.077 A is also very well reproduced (0.075 A). Finally, the relative magnitude of the effects of the core orbital change, mass--velocity potential, and Darwin potential on the net relativistic effects are analyzed in the four molecules studied

  11. Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Dytrych, T. [Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Louisiana State Univ., Baton Rouge, LA (United States); Maris, Pieter [Iowa State Univ., Ames, IA (United States); Launey, K. D. [Louisiana State Univ., Baton Rouge, LA (United States); Draayer, J. P. [Louisiana State Univ., Baton Rouge, LA (United States); Vary, James [Iowa State Univ., Ames, IA (United States); Langr, D. [Czech Technical Univ., Prague (Czech Republic); Aerospace Research and Test Establishment, Prague (Czech Republic); Saule, E. [Univ. of North Carolina, Charlotte, NC (United States); Caprio, M. A. [Univ. of Notre Dame, IN (United States); Catalyurek, U. [The Ohio State Univ., Columbus, OH (United States). Dept. of Electrical and Computer Engineering; Sosonkina, M. [Old Dominion Univ., Norfolk, VA (United States)

    2016-06-09

    We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations of states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.

  12. Research advances in contact model and mechanism configuration for nut shelling manipulation based on metamorphic method

    Directory of Open Access Journals (Sweden)

    Xiulan BAO

    2017-04-01

    Full Text Available Nuts are the important economic forest tree species of China. De-shell is the key operation of nut deep processing. There are some problems in the current nut cracking devices such as the low decorticating rate, the high nuts losses rate and nutmeat integrity problems, etc.. The foundation of force analysis is to establish contact model for nut and mechanical. The nut surface is rough and irregular, so the contact area cannot be modeled as regular shape. How to set up contact constraint model is the key problem to accomplish non-loss shelling. In order to study the shell-breaking mechanism and structural design of the nut shelling manipulation, a multi-fingered metamorphic manipulator is presented. An overview of the nut shelling technology and the contact manipulator modeling are proposed. The origin and application of metamorphic mechanisms are introduced. Then the research contents and development prospects of nut shelling manipulator are described.

  13. Modeling complicated rheological behaviors in encapsulating shells of lipid-coated microbubbles accounting for nonlinear changes of both shell viscosity and elasticity.

    Science.gov (United States)

    Li, Qian; Matula, Thomas J; Tu, Juan; Guo, Xiasheng; Zhang, Dong

    2013-02-21

    It has been accepted that the dynamic responses of ultrasound contrast agent (UCA) microbubbles will be significantly affected by the encapsulating shell properties (e.g., shell elasticity and viscosity). In this work, a new model is proposed to describe the complicated rheological behaviors in an encapsulating shell of UCA microbubbles by applying the nonlinear 'Cross law' to the shell viscous term in the Marmottant model. The proposed new model was verified by fitting the dynamic responses of UCAs measured with either a high-speed optical imaging system or a light scattering system. The comparison results between the measured radius-time curves and the numerical simulations demonstrate that the 'compression-only' behavior of UCAs can be successfully simulated with the new model. Then, the shell elastic and viscous coefficients of SonoVue microbubbles were evaluated based on the new model simulations, and compared to the results obtained from some existing UCA models. The results confirm the capability of the current model for reducing the dependence of bubble shell parameters on the initial bubble radius, which indicates that the current model might be more comprehensive to describe the complex rheological nature (e.g., 'shear-thinning' and 'strain-softening') in encapsulating shells of UCA microbubbles by taking into account the nonlinear changes of both shell elasticity and shell viscosity.

  14. Modeling complicated rheological behaviors in encapsulating shells of lipid-coated microbubbles accounting for nonlinear changes of both shell viscosity and elasticity

    International Nuclear Information System (INIS)

    Li Qian; Tu Juan; Guo Xiasheng; Zhang Dong; Matula, Thomas J

    2013-01-01

    It has been accepted that the dynamic responses of ultrasound contrast agent (UCA) microbubbles will be significantly affected by the encapsulating shell properties (e.g., shell elasticity and viscosity). In this work, a new model is proposed to describe the complicated rheological behaviors in an encapsulating shell of UCA microbubbles by applying the nonlinear ‘Cross law’ to the shell viscous term in the Marmottant model. The proposed new model was verified by fitting the dynamic responses of UCAs measured with either a high-speed optical imaging system or a light scattering system. The comparison results between the measured radius–time curves and the numerical simulations demonstrate that the ‘compression-only’ behavior of UCAs can be successfully simulated with the new model. Then, the shell elastic and viscous coefficients of SonoVue microbubbles were evaluated based on the new model simulations, and compared to the results obtained from some existing UCA models. The results confirm the capability of the current model for reducing the dependence of bubble shell parameters on the initial bubble radius, which indicates that the current model might be more comprehensive to describe the complex rheological nature (e.g., ‘shear-thinning’ and ‘strain-softening’) in encapsulating shells of UCA microbubbles by taking into account the nonlinear changes of both shell elasticity and shell viscosity. (paper)

  15. Collective rotation from ab initio theory

    International Nuclear Information System (INIS)

    Caprio, M.A.; Maris, P.; Vary, J.P.; Smith, R.

    2015-01-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7–9 Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction. (author)

  16. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  17. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    International Nuclear Information System (INIS)

    Draayer, Jerry P.

    2014-01-01

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  18. Chemical, spectroscopic, and ab initio modelling approach to interfacial reactivity applied to anion retention by siderite

    International Nuclear Information System (INIS)

    Badaut, V.

    2010-07-01

    Among the many radionuclides contained in high-level nuclear waste, 79 Se was identified as a potential threat to the safety of long term underground storage. However, siderite (FeCO 3 ) is known to form upon corrosion of the waste container, and the impact of this mineral on the fate of selenium was not accounted for. In this work, the interactions between selenium oxyanions - selenate and selenite - and siderite were investigated. To this end, both experimental characterizations (solution chemistry, X-ray Absorption Spectroscopy - XAS) and theoretical studies (ab initio modelling using Density Functional Theory - DFT ) were performed. Selenite and selenate (≤ 10 3 M) retention experiments by siderite suspensions (75 g/L ) at neutral pH in reducing glovebox (5 % H 2 ) showed that selenite is quantitatively immobilized by siderite after 48 h of reaction time, when selenate is only partly immobilized after 10 days. In the selenite case, XAS showed that immobilized selenium is initially present as Se(IV) probably sorbed on siderite surface. After 10 days of reaction, selenite ions are quantitatively reduced and form poorly crystalline elementary selenium. Selenite retention and reduction kinetics are therefore distinct. On the other hand, the fraction of immobilized selenate retained in the solid fraction does not appear to be significantly reduced over the probed timescale (10 days). For a better understanding of the reduction mechanism of selenite ions by siderite, the properties of bulk and perfect surfaces of siderite were modelled using DFT. We suggest that the properties of the valence electrons can be correctly described only if the symmetry of the fundamental state electronic density is lower than the experimental crystallographic symmetry. We then show that the retention of simple molecules as O 2 or H 2 O on siderite and magnesite (10 -14 ) perfect surfaces (perfect cleavage plane, whose surface energy is the lowest according to DFT) can be modelled with

  19. Fermion dynamical symmetry and the nuclear shell model

    International Nuclear Information System (INIS)

    Ginocchio, J.N.

    1985-01-01

    The interacting boson model (IBM) has been very successful in giving a unified and simple description of the spectroscopic properties of a wide range of nuclei, from vibrational through rotational nuclei. The three basic assumptions of the model are that: (1) the valence nucleons move about a doubly closed core, (2) the collective low-lying states are composed primarily of coherent pairs of neutrons and pairs of protons coupled to angular momentum zero and two, and (3) these coherent pairs are approximated as bosons. In this review we shall show how it is possible to have fermion Hamiltonians which have a class of collective eigenstates composed entirely of monopole and quadrupole pairs of fermions. Hence these models satisfy the assumptions (1) and (2) above but no boson approximation need be made. Thus the Pauli principle is kept in tact. Furthermore the fermion shell model states excluded in the IBM can be classified by the number of fermion pairs which are not coherent monopole or quadrupole pairs. Hence the mixing of these states into the low-lying spectrum can be calculated in a systematic and tractable manner. Thus we can introduce features which are outside the IBM. 11 refs

  20. Towards a shell-model description of intruder states and the onset of deformation

    International Nuclear Information System (INIS)

    Heyde, K.; Van Isacker, P.; Casten, R.F.; Wood, J.L.

    1985-01-01

    Basing on the nuclear shell-model and concentrating on the monopole, pairing and quadrupole corrections originating from the nucleon-nucleon force, both the appearance of low-lying 0 + intruder states near major closed shells (Z = 50, 82) and sub-shell regions (Z = 40, 64) can be described. Moreover, a number of new facets related to the study of intruder states are presented. 19 refs., 3 figs

  1. Extrapolation method in the Monte Carlo Shell Model and its applications

    International Nuclear Information System (INIS)

    Shimizu, Noritaka; Abe, Takashi; Utsuno, Yutaka; Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio

    2011-01-01

    We demonstrate how the energy-variance extrapolation method works using the sequence of the approximated wave functions obtained by the Monte Carlo Shell Model (MCSM), taking 56 Ni with pf-shell as an example. The extrapolation method is shown to work well even in the case that the MCSM shows slow convergence, such as 72 Ge with f5pg9-shell. The structure of 72 Se is also studied including the discussion of the shape-coexistence phenomenon.

  2. Elementary isovector spin and orbital magnetic dipole modes revisited in the shell model

    International Nuclear Information System (INIS)

    Richter, A.

    1988-08-01

    A review is given on the status of mainly spin magnetic dipole modes in some sd- and fp-shell nuclei studied with inelastic electron and proton scattering, and by β + -decay. Particular emphasis is also placed on a fairly new, mainly orbital magnetic dipole mode investigated by high-resolution (e,e') and (p,p') scattering experiments on a series of fp-shell nuclei. Both modes are discussed in terms of the shell model with various effective interactions. (orig.)

  3. Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

    Science.gov (United States)

    Ran, Shi-Ju

    2016-05-01

    In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

  4. Ab Initio Calculations Of Light-Ion Reactions

    International Nuclear Information System (INIS)

    Navratil, P.; Quaglioni, S.; Roth, R.; Horiuchi, W.

    2012-01-01

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

  5. An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

    Science.gov (United States)

    Mankodi, T K; Bhandarkar, U V; Puranik, B P

    2017-08-28

    A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

  6. Van der Waals coefficients beyond the classical shell model

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Jianmin, E-mail: jianmint@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Fang, Yuan; Hao, Pan [Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118 (United States); Scuseria, G. E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Ruzsinszky, Adrienn; Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2015-01-14

    Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the present authors (JT and JPP) to simulate the vdW coefficients for inhomogeneous systems that allow for a cavity. The inputs to this model are the accurate static multipole polarizabilities and the electron density. A simplification of the full hollow-sphere model, the single-frequency approximation (SFA), circumvents the need for a detailed electron density and for a double numerical integration over space. We find that the hollow-sphere model in SFA is not only accurate for nanoclusters and cage molecules (e.g., fullerenes) but also yields vdW coefficients among atoms, fullerenes, and small clusters in good agreement with expensive time-dependent density functional calculations. However, the classical shell model (CSM), which inputs the static dipole polarizabilities and estimates the static higher-order multipole polarizabilities therefrom, is accurate for the higher-order vdW coefficients only when the interacting objects are large. For the lowest-order vdW coefficient C{sub 6}, SFA and CSM are exactly the same. The higher-order (C{sub 8} and C{sub 10}) terms of the vdW expansion can be almost as important as the C{sub 6} term in molecular crystals. Application to a variety of clusters shows that there is strong non-additivity of the long-range vdW interactions between nanoclusters.

  7. Core-shell particles as model compound for studying fouling

    DEFF Research Database (Denmark)

    Christensen, Morten Lykkegaard; Nielsen, Troels Bach; Andersen, Morten Boel Overgaard

    2008-01-01

    Synthetic colloidal particles with hard cores and soft, water-swollen shells were used to study cake formation during ultrafiltration. The total cake resistance was lowest for particles with thick shells, which indicates that interparticular forces between particles (steric hindrance...... and electrostatic repulsion) influenced cake formation. At low pressure the specific cake resistance could be predicted from the Kozeny-Carman equation. At higher pressures, the resistance increased due to cake compression. Both cake formation and compression were reversible. For particles with thick shells...

  8. The shell model. Towards a unified description of nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    Poves, Alfredo [Departamento de Fisica Teorica, Universidad Autonoma Cantoblanco, 28049 - Madrid (Spain); Collaboration: La Direction des Sciences de la Matiere du CEA (FR); Le Fonds National de la Recherche Scientifique de Belgique (BE)

    1998-12-31

    In this series of lectures we present the foundations of the spherical shell model that we treat as an approximation to the exact solution of the full secular problem. We introduce the notions of valence space, effective interaction and effective operator. We analyse the structure of the realistic effective interactions, identifying their monopole part with the spherical mean field. The multipole Hamiltonian is shown to have a universal (simple) form that includes pairing (isovector and isoscalar), quadrupole, octupole, deca-pole, and ({sigma}{center_dot}{tau})({sigma}{center_dot}{tau}). We describe the methods of resolution of the secular problem, in particular the Lanczos method. The model is applied to the description of nuclear deformation and its relationship with the deformed mean field theories is studied. We propose a new symmetry, `quasi`-SU3, to understand deformation in the spherical basis. Finally, we discuss the domain of nuclei very far from the valley of {beta} stability, addressing the vanishing of some magic closures that can be explained in terms of intruder states. (author) 53 refs., 20 figs., 3 tabs.

  9. The shell model. Towards a unified description of nuclear structure

    International Nuclear Information System (INIS)

    Poves, Alfredo

    1998-01-01

    In this series of lectures we present the foundations of the spherical shell model that we treat as an approximation to the exact solution of the full secular problem. We introduce the notions of valence space, effective interaction and effective operator. We analyse the structure of the realistic effective interactions, identifying their monopole part with the spherical mean field. The multipole Hamiltonian is shown to have a universal (simple) form that includes pairing (isovector and isoscalar), quadrupole, octupole, deca-pole, and (σ·τ)(σ·τ). We describe the methods of resolution of the secular problem, in particular the Lanczos method. The model is applied to the description of nuclear deformation and its relationship with the deformed mean field theories is studied. We propose a new symmetry, 'quasi'-SU3, to understand deformation in the spherical basis. Finally, we discuss the domain of nuclei very far from the valley of β stability, addressing the vanishing of some magic closures that can be explained in terms of intruder states. (author)

  10. Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)(-) bonded system.

    Science.gov (United States)

    Pylaeva, Svetlana; Allolio, Christoph; Koeppe, Benjamin; Denisov, Gleb S; Limbach, Hans-Heinrich; Sebastiani, Daniel; Tolstoy, Peter M

    2015-02-14

    We present a joint experimental and quantum chemical study on the influence of solvent dynamics on the protonation equilibrium in a strongly hydrogen bonded phenol-acetate complex in CD2Cl2. Particular attention is given to the correlation of the proton position distribution with the internal conformation of the complex itself and with fluctuations of the aprotic solvent. Specifically, we have focused on a complex formed by 4-nitrophenol and tetraalkylammonium-acetate in CD2Cl2. Experimentally we have used combined low-temperature (1)H and (13)C NMR and UV-vis spectroscopy and showed that a very strong OHO hydrogen bond is formed with proton tautomerism (PhOH···(-)OAc and PhO(-)···HOAc forms, both strongly hydrogen bonded). Computationally, we have employed ab initio molecular dynamics (70 and 71 solvent molecules, with and without the presence of a counter-cation, respectively). We demonstrate that the relative motion of the counter-cation and the "free" carbonyl group of the acid plays the major role in the OHO bond geometry and causes proton "jumps", i.e. interconversion of PhOH···(-)OAc and PhO(-)···HOAc tautomers. Weak H-bonds between CH(CD) groups of the solvent and the oxygen atom of carbonyl stabilize the PhOH···(-)OAc type of structures. Breaking of CH···O bonds shifts the equilibrium towards PhO(-)···HOAc form.

  11. On two-dimensionalization of three-dimensional turbulence in shell models

    DEFF Research Database (Denmark)

    Chakraborty, Sagar; Jensen, Mogens Høgh; Sarkar, A.

    2010-01-01

    Applying a modified version of the Gledzer-Ohkitani-Yamada (GOY) shell model, the signatures of so-called two-dimensionalization effect of three-dimensional incompressible, homogeneous, isotropic fully developed unforced turbulence have been studied and reproduced. Within the framework of shell m......-similar PDFs for longitudinal velocity differences are also presented for the rotating 3D turbulence case....

  12. Preparation of hollow shell ICF targets using a depolymerizing model

    International Nuclear Information System (INIS)

    Letts, S.A.; Fearon, E.M.; Buckley, S.R.

    1994-11-01

    A new technique for producing hollow shell laser fusion capsules was developed that starts with a depolymerizable mandrel. In this technique we use poly(alpha-methylstyrene) (PAMS) beads or shells as mandrels which are overcoated with plasma polymer. The PAMS mandrel is thermally depolymerized to gas phase monomer, which diffuses through the permeable and thermally more stable plasma polymer coating, leaving a hollow shell. We have developed methods for controlling the size of the PAMS mandrel by either grinding to make smaller sizes or melt sintering to form larger mandrels. Sphericity and surface finish are improved by heating the PAMS mandrels in hot water using a surfactant to prevent aggregation. Using this technique we have made shells from 200 μm to 5 mm diameter with 15 to 100 μm wall thickness having sphericity better than 2 μm and surface finish better than 10 nm RMS

  13. Ab initio calculations of 3H(d,n)4He fusion

    International Nuclear Information System (INIS)

    Navratil, Petr; Quaglioni, Sofia

    2012-01-01

    We build a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the ab initio no-core shell model. In this way, we complement a microscopic-cluster technique with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. We will present the first results of the d- 3 H and d- 3 He fusion calculation obtained within our ab initio approach. We will also discuss our d- 4 He, 3 H- 4 He and 3 H- 3 H scattering calculations and the outline of the extension of the formalism to include three-cluster final states with the goal to calculate the 3 H( 3 H,2n) 4 He cross section

  14. Nucleon-pair approximation to the nuclear shell model

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Y.M., E-mail: ymzhao@sjtu.edu.cn [Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Arima, A. [Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Musashi Gakuen, 1-26-1 Toyotamakami Nerima-ku, Tokyo 176-8533 (Japan)

    2014-12-01

    Atomic nuclei are complex systems of nucleons–protons and neutrons. Nucleons interact with each other via an attractive and short-range force. This feature of the interaction leads to a pattern of dominantly monopole and quadrupole correlations between like particles (i.e., proton–proton and neutron–neutron correlations) in low-lying states of atomic nuclei. As a consequence, among dozens or even hundreds of possible types of nucleon pairs, very few nucleon pairs such as proton and neutron pairs with spin zero, two (in some cases spin four), and occasionally isoscalar spin-aligned proton–neutron pairs, play important roles in low-energy nuclear structure. The nucleon-pair approximation therefore provides us with an efficient truncation scheme of the full shell model configurations which are otherwise too large to handle for medium and heavy nuclei in foreseeable future. Furthermore, the nucleon-pair approximation leads to simple pictures in physics, as the dimension of nucleon-pair subspace is always small. The present paper aims at a sound review of its history, formulation, validity, applications, as well as its link to previous approaches, with the focus on the new developments in the last two decades. The applicability of the nucleon-pair approximation and numerical calculations of low-lying states for realistic atomic nuclei are demonstrated with examples. Applications of pair approximations to other problems are also discussed.

  15. Parameterized Finite Element Modeling and Buckling Analysis of Six Typical Composite Grid Cylindrical Shells

    Science.gov (United States)

    Lai, Changliang; Wang, Junbiao; Liu, Chuang

    2014-10-01

    Six typical composite grid cylindrical shells are constructed by superimposing three basic types of ribs. Then buckling behavior and structural efficiency of these shells are analyzed under axial compression, pure bending, torsion and transverse bending by finite element (FE) models. The FE models are created by a parametrical FE modeling approach that defines FE models with original natural twisted geometry and orients cross-sections of beam elements exactly. And the approach is parameterized and coded by Patran Command Language (PCL). The demonstrations of FE modeling indicate the program enables efficient generation of FE models and facilitates parametric studies and design of grid shells. Using the program, the effects of helical angles on the buckling behavior of six typical grid cylindrical shells are determined. The results of these studies indicate that the triangle grid and rotated triangle grid cylindrical shell are more efficient than others under axial compression and pure bending, whereas under torsion and transverse bending, the hexagon grid cylindrical shell is most efficient. Additionally, buckling mode shapes are compared and provide an understanding of composite grid cylindrical shells that is useful in preliminary design of such structures.

  16. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling; Etude theorique a l'echelle nanometrique du carbure de silicium sous irradiation: modelisation classique et ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Lucas, G

    2006-10-15

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  17. Symmetry-dictated trucation: Solutions of the spherical shell model for heavy nuclei

    International Nuclear Information System (INIS)

    Guidry, M.W.

    1992-01-01

    Principles of dynamical symmetry are used to simplify the spherical shell model. The resulting symmetry-dictated truncation leads to dynamical symmetry solutions that are often in quantitative agreement with a variety of observables. Numerical calculations, including terms that break the dynamical symmetries, are shown that correspond to shell model calculations for heavy deformed nuclei. The effective residual interaction is simple, well-behaved, and can be determined from basic observables. With this approach, we intend to apply the shell model in systematic fashion to all nuclei. The implications for nuclear structure far from stability and for nuclear masses and other quantities of interest in astrophysics are discussed

  18. Symplectic no-core shell-model approach to intermediate-mass nuclei

    Science.gov (United States)

    Tobin, G. K.; Ferriss, M. C.; Launey, K. D.; Dytrych, T.; Draayer, J. P.; Dreyfuss, A. C.; Bahri, C.

    2014-03-01

    We present a microscopic description of nuclei in the intermediate-mass region, including the proximity to the proton drip line, based on a no-core shell model with a schematic many-nucleon long-range interaction with no parameter adjustments. The outcome confirms the essential role played by the symplectic symmetry to inform the interaction and the winnowing of shell-model spaces. We show that it is imperative that model spaces be expanded well beyond the current limits up through 15 major shells to accommodate particle excitations, which appear critical to highly deformed spatial structures and the convergence of associated observables.

  19. Steady state model for the thermal regimes of shells of airships and hot air balloons

    Science.gov (United States)

    Luchev, Oleg A.

    1992-10-01

    A steady state model of the temperature regime of airships and hot air balloons shells is developed. The model includes three governing equations: the equation of the temperature field of airships or balloons shell, the integral equation for the radiative fluxes on the internal surface of the shell, and the integral equation for the natural convective heat exchange between the shell and the internal gas. In the model the following radiative fluxes on the shell external surface are considered: the direct and the earth reflected solar radiation, the diffuse solar radiation, the infrared radiation of the earth surface and that of the atmosphere. For the calculations of the infrared external radiation the model of the plane layer of the atmosphere is used. The convective heat transfer on the external surface of the shell is considered for the cases of the forced and the natural convection. To solve the mentioned set of the equations the numerical iterative procedure is developed. The model and the numerical procedure are used for the simulation study of the temperature fields of an airship shell under the forced and the natural convective heat transfer.

  20. Seniority truncation in an equations-of-motion approach to the shell model

    International Nuclear Information System (INIS)

    Covello, A.; Andreozzi, F.; Gargano, A.; Porrino, A.

    1989-01-01

    This paper presents an equations-of-motion method for treating shell-model problems within the framework of the seniority scheme. This method can be applied at many levels of approximation and represents therefore a valuable tool to further reduce seniority truncated shell-model spaces. To show its practical value the authors report some results of an extensive study of the N = 82 isotones which is currently under way

  1. Sinusoidal velaroidal shell – numerical modelling of the nonlinear ...

    African Journals Online (AJOL)

    The nonlinearity, applied to a sinusoidal velaroidal shell with the inner radius r0, the outer variables radii from 10m to 20m and the number of waves n=8, will give rise to the investigation of its nonlinear buckling resistance. The building material is a high-performant concrete. The investigation emphasizes more on the ...

  2. Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass

    DEFF Research Database (Denmark)

    Singla, Mallika; Rasmussen, Morten Lund; Hashemi, Hamid

    2018-01-01

    . In the present work, the thermal conversion of CH3Cl under gasification conditions was investigated. A detailed chemical kinetic model for pyrolysis and oxidation of methyl chloride was developed and validated against selected experimental data from the literature. Key reactions of CH2Cl with O2 and C2H4......Limitations in current hot gas cleaning methods for chlorine species from biomass gasification may be a challenge for end use such as gas turbines, engines, and fuel cells, all requiring very low levels of chlorine. During devolatilization of biomass, chlorine is released partly as methyl chloride...... in low-temperature gasification. The present work illustrates how ab initio theory and chemical kinetic modeling can help to resolve emission issues for thermal processes in industrial scale....

  3. Ab initio modeling of Al adsorption on CaF2 surfaces

    International Nuclear Information System (INIS)

    Barzilai, S.; Argaman, N.; Froumin, N.; Fuks, D.; Frage, N.

    2008-01-01

    Ab initio simulations of the adsorption of Al atoms on CaF 2 (0 0 1) and (1 1 1) surfaces have been performed for supercells with 7 different atomic configurations, using density functional theory. For (1 1 1) surfaces, a repulsive interaction was observed for most configurations, while a weak attraction was obtained when the Al atom was placed above F atoms. For the Ca-terminated (0 0 1) surface, the adsorption energy was about 5 times larger, whereas for the F-terminated (0 0 1) surface it was about 20 times greater. The comparative analysis indicates that the (0 0 1) surfaces are reactive and have a strong Al adatom bonding (chemisorption), especially for the F-terminated substrate. On the contrary, the (1 1 1) plane may be considered as non-reactive (physisorption), having a weak bonding of the Al adatom above the F site

  4. AB INITIO Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Wai-Yim

    2013-12-31

    In this final scientific/technical report covering the period of 3.5 years started on July 1, 2011, we report the accomplishments on the study of thermo-mechanical properties of Mo-based intermetallic compounds under NETL support. These include computational method development, physical properties investigation of Mo-based compounds and alloys. The main focus is on the mechanical and thermo mechanical properties at high temperature since these are the most crucial properties for their potential applications. In particular, recent development of applying ab initio molecular dynamic (AIMD) simulations to the T1 (Mo{sub 5}Si{sub 3}) and T2 (Mo{sub 5}SiB{sub 2}) phases are highlighted for alloy design in further improving their properties.

  5. Modeling the Electrostatics of Hollow Shell Suspensions: Ion Distribution, Pair Interactions, and Many-Body Effects.

    Science.gov (United States)

    Hallez, Yannick; Meireles, Martine

    2016-10-11

    Electrostatic interactions play a key role in hollow shell suspensions as they determine their structure, stability, thermodynamics, and rheology and also the loading capacity of small charged species for nanoreservoir applications. In this work, fast, reliable modeling strategies aimed at predicting the electrostatics of hollow shells for one, two, and many colloids are proposed and validated. The electrostatic potential inside and outside a hollow shell with a finite thickness and a specific permittivity is determined analytically in the Debye-Hückel (DH) limit. An expression for the interaction potential between two such hollow shells is then derived and validated numerically. It follows a classical Yukawa form with an effective charge depending on the shell geometry, permittivity, and inner and outer surface charge densities. The predictions of the Ornstein-Zernike (OZ) equation with this pair potential to determine equations of state are then evaluated by comparison to results obtained with a Brownian dynamics algorithm coupled to the resolution of the linearized Poisson-Boltzmann and Laplace equations (PB-BD simulations). The OZ equation based on the DLVO-like potential performs very well in the dilute regime as expected, but also quite well, and more surprisingly, in the concentrated regime in which full spheres exhibit significant many-body effects. These effects are shown to vanish for shells with small thickness and high permittivity. For highly charged hollow shells, we propose and validate a charge renormalization procedure. Finally, using PB-BD simulations, we show that the cell model predicts the ion distribution inside and outside hollow shells accurately in both electrostatically dilute and concentrated suspensions. We then determine the shell loading capacity as a function of salt concentration, volume fraction, and surface charge density for nanoreservoir applications such as drug delivery, sensing, or smart coatings.

  6. Phase constitution and interface structure of nano-sized Ag-Cu/AlN multilayers: Experiment and ab initio modeling

    Energy Technology Data Exchange (ETDEWEB)

    Pigozzi, Giancarlo; Janczak-Rusch, Jolanta; Passerone, Daniele; Antonio Pignedoli, Carlo; Patscheider, Joerg; Jeurgens, Lars P. H. [Empa, Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, CH-8600 Duebendorf (Switzerland); Antusek, Andrej [Empa, Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, CH-8600 Duebendorf (Switzerland); Faculty of Materials Science and Technology, Slovak University of Technology in Bratislava, Paulinska 16, 917 24 Trnava (Slovakia); Parlinska-Wojtan, Magdalena [Empa, Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, CH-8600 Duebendorf (Switzerland); University of Rzeszow, Institute of Physics, ul. Rejtana 16a, 35-959 Rzeszow (Poland); Bissig, Vinzenz [Kirsten Soldering AG, Hinterbergstrasse 32, CH-6330 Cham (Switzerland)

    2012-10-29

    Nano-sized Ag-Cu{sub 8nm}/AlN{sub 10nm} multilayers were deposited by reactive DC sputtering on {alpha}-Al{sub 2}O{sub 3}(0001) substrates. Investigation of the phase constitution and interface structure of the multilayers evidences a phase separation of the alloy sublayers into nanosized grains of Ag and Cu. The interfaces between the Ag grains and the quasi-single-crystalline AlN sublayers are semi-coherent, whereas the corresponding Cu/AlN interfaces are incoherent. The orientation relationship between Ag and AlN is constant throughout the entire multilayer stack. These observations are consistent with atomistic models of the interfaces as obtained by ab initio calculations.

  7. Stability of core–shell nanowires in selected model solutions

    International Nuclear Information System (INIS)

    Kalska-Szostko, B.; Wykowska, U.; Basa, A.; Zambrzycka, E.

    2015-01-01

    Highlights: • Stability of the core–shell nanowires in environmental solutions were tested. • The most and the least aggressive solutions were determined. • The influence of different solutions on magnetic nanowires core was found out. - Abstract: This paper presents the studies of stability of magnetic core–shell nanowires prepared by electrochemical deposition from an acidic solution containing iron in the core and modified surface layer. The obtained nanowires were tested according to their durability in distilled water, 0.01 M citric acid, 0.9% NaCl, and commercial white wine (12% alcohol). The proposed solutions were chosen in such a way as to mimic food related environment due to a possible application of nanowires as additives to, for example, packages. After 1, 2 and 3 weeks wetting in the solutions, nanoparticles were tested by Infrared Spectroscopy, Atomic Absorption Spectroscopy, Transmission Electron Microscopy and X-ray diffraction methods

  8. Stability of core–shell nanowires in selected model solutions

    Energy Technology Data Exchange (ETDEWEB)

    Kalska-Szostko, B., E-mail: kalska@uwb.edu.pl; Wykowska, U.; Basa, A.; Zambrzycka, E.

    2015-03-30

    Highlights: • Stability of the core–shell nanowires in environmental solutions were tested. • The most and the least aggressive solutions were determined. • The influence of different solutions on magnetic nanowires core was found out. - Abstract: This paper presents the studies of stability of magnetic core–shell nanowires prepared by electrochemical deposition from an acidic solution containing iron in the core and modified surface layer. The obtained nanowires were tested according to their durability in distilled water, 0.01 M citric acid, 0.9% NaCl, and commercial white wine (12% alcohol). The proposed solutions were chosen in such a way as to mimic food related environment due to a possible application of nanowires as additives to, for example, packages. After 1, 2 and 3 weeks wetting in the solutions, nanoparticles were tested by Infrared Spectroscopy, Atomic Absorption Spectroscopy, Transmission Electron Microscopy and X-ray diffraction methods.

  9. Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes

    International Nuclear Information System (INIS)

    Freire, Ricardo O.; Rocha, Gerd B.; Albuquerque, Rodrigo Q.; Simas, Alfredo M.

    2005-01-01

    The second version of the sparkle model for the calculation of lanthanide complexes (SMLC II) as well as ab-initio calculations (HF/STO-3G and HF/3-21G) have been used to calculate the geometries of a series of europium (III) complexes with different coordination numbers (CN=7, 8 and 9), ligating atoms (O and N) and ligands (mono, bi and polydentate). The so-called ligand field parameters, Bqk's, have been calculated from both SMLC II and ab-initio optimized structures and compared to the ones calculated from crystallographic data. The results show that the SMLC II model represents a significant improvement over the previous version (SMLC) and has given good results when compared to ab-initio methods, which demand a much higher computational effort. Indeed, ab-initio methods take around a hundred times more computing time than SMLC. As such, our results indicate that our sparkle model can be a very useful and a fast tool when applied to the prediction of both ground state geometries and ligand field parameters of europium (III) complexes

  10. Inner shell Coulomb ionization by heavy charged particles studied by the SCA model

    International Nuclear Information System (INIS)

    Hansteen, J.M.

    1976-12-01

    The seven papers, introduced by the most recent, subtitled 'A condensed status review', form a survey of the work by the author and his colleagues on K-, L-, and M-shell ionisation by impinging protons, deuterons and α-particles in the period 1971-1976. The SCA model is discussed and compared with other approximations for inner shell Coulomb ionisation. The future aspects in this field are also discussed. (JIW)

  11. All (4,1): Sigma models with (4,q) off-shell supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Hull, Chris [The Blackett Laboratory, Imperial College London,Prince Consort Road London SW7 @AZ (United Kingdom); Lindström, Ulf [The Blackett Laboratory, Imperial College London,Prince Consort Road London SW7 @AZ (United Kingdom); Department of Physics and Astronomy, Division of Theoretical Physics,Uppsala University, Box 516, SE-751 20 Uppsala (Sweden)

    2017-03-08

    Off-shell (4,q) supermultiplets in 2-dimensions are constructed for q=1,2,4. These are used to construct sigma models whose target spaces are hyperkähler with torsion. The off-shell supersymmetry implies the three complex structures are simultaneously integrable and allows us to construct actions using extended superspace and projective superspace, giving an explicit construction of the target space geometries.

  12. Neutrinoless double-β decay matrix elements in large shell-model spaces with the generator-coordinate method

    Science.gov (United States)

    Jiao, C. F.; Engel, J.; Holt, J. D.

    2017-11-01

    We use the generator-coordinate method (GCM) with realistic shell-model interactions to closely approximate full shell-model calculations of the matrix elements for the neutrinoless double-β decay of 48Ca, 76Ge, and 82Se. We work in one major shell for the first isotope, in the f5 /2p g9 /2 space for the second and third, and finally in two major shells for all three. Our coordinates include not only the usual axial deformation parameter β , but also the triaxiality angle γ and neutron-proton pairing amplitudes. In the smaller model spaces our matrix elements agree well with those of full shell-model diagonalization, suggesting that our Hamiltonian-based GCM captures most of the important valence-space correlations. In two major shells, where exact diagonalization is not currently possible, our matrix elements are only slightly different from those in a single shell.

  13. Ab initio nuclear structure - the large sparse matrix eigenvalue problem

    Energy Technology Data Exchange (ETDEWEB)

    Vary, James P; Maris, Pieter [Department of Physics, Iowa State University, Ames, IA, 50011 (United States); Ng, Esmond; Yang, Chao [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Sosonkina, Masha, E-mail: jvary@iastate.ed [Scalable Computing Laboratory, Ames Laboratory, Iowa State University, Ames, IA, 50011 (United States)

    2009-07-01

    The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core shell model (NCSM) and the no core full configuration (NCFC) method, frame this quantum many-particle problem as a large sparse matrix eigenvalue problem where one evaluates the Hamiltonian matrix in a basis space consisting of many-fermion Slater determinants and then solves for a set of the lowest eigenvalues and their associated eigenvectors. The resulting eigenvectors are employed to evaluate a set of experimental quantities to test the underlying potential. For fundamental problems of interest, the matrix dimension often exceeds 10{sup 10} and the number of nonzero matrix elements may saturate available storage on present-day leadership class facilities. We survey recent results and advances in solving this large sparse matrix eigenvalue problem. We also outline the challenges that lie ahead for achieving further breakthroughs in fundamental nuclear theory using these ab initio approaches.

  14. Ab initio nuclear structure - the large sparse matrix eigenvalue problem

    International Nuclear Information System (INIS)

    Vary, James P; Maris, Pieter; Ng, Esmond; Yang, Chao; Sosonkina, Masha

    2009-01-01

    The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core shell model (NCSM) and the no core full configuration (NCFC) method, frame this quantum many-particle problem as a large sparse matrix eigenvalue problem where one evaluates the Hamiltonian matrix in a basis space consisting of many-fermion Slater determinants and then solves for a set of the lowest eigenvalues and their associated eigenvectors. The resulting eigenvectors are employed to evaluate a set of experimental quantities to test the underlying potential. For fundamental problems of interest, the matrix dimension often exceeds 10 10 and the number of nonzero matrix elements may saturate available storage on present-day leadership class facilities. We survey recent results and advances in solving this large sparse matrix eigenvalue problem. We also outline the challenges that lie ahead for achieving further breakthroughs in fundamental nuclear theory using these ab initio approaches.

  15. Mean field theory of nuclei and shell model. Present status and future outlook

    International Nuclear Information System (INIS)

    Nakada, Hitoshi

    2003-01-01

    Many of the recent topics of the nuclear structure are concerned on the problems of unstable nuclei. It has been revealed experimentally that the nuclear halos and the neutron skins as well as the cluster structures or the molecule-like structures can be present in the unstable nuclei, and the magic numbers well established in the stable nuclei disappear occasionally while new ones appear. The shell model based on the mean field approximation has been successfully applied to stable nuclei to explain the nuclear structure as the finite many body system quantitatively and it is considered as the standard model at present. If the unstable nuclei will be understood on the same model basis or not is a matter related to fundamental principle of nuclear structure theories. In this lecture, the fundamental concept and the framework of the theory of nuclear structure based on the mean field theory and the shell model are presented to make clear the problems and to suggest directions for future researches. At first fundamental properties of nuclei are described under the subtitles: saturation and magic numbers, nuclear force and effective interactions, nuclear matter, and LS splitting. Then the mean field theory is presented under subtitles: the potential model, the mean field theory, Hartree-Fock approximation for nuclear matter, density dependent force, semiclassical mean field theory, mean field theory and symmetry, Skyrme interaction and density functional, density matrix expansion, finite range interactions, effective masses, and motion of center of mass. The subsequent section is devoted to the shell model with the subtitles: beyond the mean field approximation, core polarization, effective interaction of shell model, one-particle wave function, nuclear deformation and shell model, and shell model of cross shell. Finally structure of unstable nuclei is discussed with the subtitles: general remark on the study of unstable nuclear structure, asymptotic behavior of wave

  16. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  17. Structure of exotic nuclei by large-scale shell model calculations

    International Nuclear Information System (INIS)

    Utsuno, Yutaka; Otsuka, Takaharu; Mizusaki, Takahiro; Honma, Michio

    2006-01-01

    An extensive large-scale shell-model study is conducted for unstable nuclei around N = 20 and N = 28, aiming to investigate how the shell structure evolves from stable to unstable nuclei and affects the nuclear structure. The structure around N = 20 including the disappearance of the magic number is reproduced systematically, exemplified in the systematics of the electromagnetic moments in the Na isotope chain. As a key ingredient dominating the structure/shell evolution in the exotic nuclei from a general viewpoint, we pay attention to the tensor force. Including a proper strength of the tensor force in the effective interaction, we successfully reproduce the proton shell evolution ranging from N = 20 to 28 without any arbitrary modifications in the interaction and predict the ground state of 42Si to contain a large deformed component

  18. Projected shell model study of odd-odd f-p-g shell proton-rich nuclei

    International Nuclear Information System (INIS)

    Palit, R.; Sheikh, J.A.; Sun, Y.; Jain, H.C.

    2003-01-01

    A systematic study of two-quasiparticle bands of the proton-rich odd-odd nuclei in the mass A∼70-80 region is performed using the projected shell model approach. The study includes Br, Rb, and Y isotopes with N=Z+2 and Z+4. We describe the energy spectra and electromagnetic transition strengths in terms of the configuration mixing of the angular-momentum projected multi-quasiparticle states. Signature splitting and signature inversion in the rotational bands are discussed and are shown to be well described. A preliminary study of the odd-odd N=Z nucleus 74 Rb, using the concept of spontaneous symmetry breaking is also presented

  19. The contribution of Skyrme Hartree-Fock calculations to the understanding of the shell model

    International Nuclear Information System (INIS)

    Zamick, L.

    1984-01-01

    The authors present a detailed comparison of Skyrme Hartree-Fock and the shell model. The H-F calculations are sensitive to the parameters that are chosen. The H-F results justify the use of effective charges in restricted model space calculations by showing that the core contribution can be large. Further, the H-F results roughly justify the use of a constant E2 effective charge, but seem to yield nucleus dependent E4 effective charges. The H-F can yield results for E6 and higher multipoles, which would be zero in s-d model space calculations. On the other side of the coin in H-F the authors can easily consider only the lowest rotational band, whereas in the shell model one can calculate the energies and properties of many more states. In the comparison some apparent problems remain, in particular E4 transitions in the upper half of the s-d shell

  20. Exact boson mappings for nuclear neutron (proton) shell-model algebras having SU(3) subalgebras

    International Nuclear Information System (INIS)

    Bonatsos, D.; Klein, A.

    1986-01-01

    In this paper the commutation relations of the fermion pair operators of identical nucleons coupled to spin zero are given for the general nuclear major shell in LST coupling. The associated Lie algebras are the unitary symplectic algebras Sp(2M). The corresponding multipole subalgebras are the unitary algebras U(M), which possess SU(3) subalgebras. Number conserving exact boson mappings of both the Dyson and hermitian form are given for the nuclear neutron (proton) s--d, p--f, s--d--g, and p--f--h shells, and their group theoretical structure is emphasized. The results are directly applicable in the case of the s--d shell, while in higher shells the experimentally plausible pseudo-SU(3) symmetry makes them applicable. The final purpose of this work is to provide a link between the shell model and the Interacting Boson Model (IBM) in the deformed limit. As already implied in the work of Draayer and Hecht, it is difficult to associate the boson model developed here with the conventional IBM model. The differences between the two approaches (due mainly to the effects of the Pauli principle) as well as their physical implications are extensively discussed

  1. Dominant Modes in Light Nuclei - Ab Initio View of Emergent Symmetries

    International Nuclear Information System (INIS)

    Draayer, J P; Dytrych, T; Launey, K D; Dreyfuss, A C; Langr, D

    2015-01-01

    An innovative symmetry-guided concept is discussed with a focus on emergent symmetry patterns in complex nuclei. In particular, the ab initio symmetry-adapted no-core shell model (SA-NCSM), which capitalizes on exact as well as partial symmetries that underpin the structure of nuclei, provides remarkable insight into how simple symmetry patterns emerge in the many-body nuclear dynamics from first principles. This ab initio view is complemented by a fully microscopic no-core symplectic shell-model framework (NCSpM), which, in turn, informs key features of the primary physics responsible for the emergent phenomena of large deformation and alpha-cluster substructures in studies of the challenging Hoyle state in Carbon-12 and enhanced collectivity in intermediate-mass nuclei. Furthermore, by recognizing that deformed configurations often dominate the low-energy regime, the SA-NCSM provides a strategy for determining the nature of bound states of nuclei in terms of a relatively small subspace of the symmetry-reorganized complete model space, which opens new domains of nuclei for ab initio investigations, namely, the intermediate-mass region, including isotopes of Ne, Mg, and Si

  2. Shell supports

    DEFF Research Database (Denmark)

    Almegaard, Henrik

    2004-01-01

    A new statical and conceptual model for membrane shell structures - the stringer system - has been found. The principle was first published at the IASS conference in Copenhagen (OHL91), and later the theory has been further developed (ALMO3)(ALMO4). From the analysis of the stringer model it can...... be concluded that all membrane shells can be described by a limited number of basic configurations of which quite a few have free edges....

  3. OWL: A code for the two-center shell model with spherical Woods-Saxon potentials

    Science.gov (United States)

    Diaz-Torres, Alexis

    2018-03-01

    A Fortran-90 code for solving the two-center nuclear shell model problem is presented. The model is based on two spherical Woods-Saxon potentials and the potential separable expansion method. It describes the single-particle motion in low-energy nuclear collisions, and is useful for characterizing a broad range of phenomena from fusion to nuclear molecular structures.

  4. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  5. History and future perspectives of the Monte Carlo shell model -from Alphleet to K computer-

    International Nuclear Information System (INIS)

    Shimizu, Noritaka; Otsuka, Takaharu; Utsuno, Yutaka; Mizusaki, Takahiro; Honma, Michio; Abe, Takashi

    2013-01-01

    We report a history of the developments of the Monte Carlo shell model (MCSM). The MCSM was proposed in order to perform large-scale shell-model calculations which direct diagonalization method cannot reach. Since 1999 PC clusters were introduced for parallel computation of the MCSM. Since 2011 we participated the High Performance Computing Infrastructure Strategic Program and developed a new MCSM code for current massively parallel computers such as K computer. We discuss future perspectives concerning a new framework and parallel computation of the MCSM by incorporating conjugate gradient method and energy-variance extrapolation

  6. Shell Tectonics: A Mechanical Model for Strike-slip Displacement on Europa

    Science.gov (United States)

    Rhoden, Alyssa Rose; Wurman, Gilead; Huff, Eric M.; Manga, Michael; Hurford, Terry A.

    2012-01-01

    We introduce a new mechanical model for producing tidally-driven strike-slip displacement along preexisting faults on Europa, which we call shell tectonics. This model differs from previous models of strike-slip on icy satellites by incorporating a Coulomb failure criterion, approximating a viscoelastic rheology, determining the slip direction based on the gradient of the tidal shear stress rather than its sign, and quantitatively determining the net offset over many orbits. This model allows us to predict the direction of net displacement along faults and determine relative accumulation rate of displacement. To test the shell tectonics model, we generate global predictions of slip direction and compare them with the observed global pattern of strike-slip displacement on Europa in which left-lateral faults dominate far north of the equator, right-lateral faults dominate in the far south, and near-equatorial regions display a mixture of both types of faults. The shell tectonics model reproduces this global pattern. Incorporating a small obliquity into calculations of tidal stresses, which are used as inputs to the shell tectonics model, can also explain regional differences in strike-slip fault populations. We also discuss implications for fault azimuths, fault depth, and Europa's tectonic history.

  7. Multi-shell model of ion-induced nucleic acid condensation

    Energy Technology Data Exchange (ETDEWEB)

    Tolokh, Igor S. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Drozdetski, Aleksander V. [Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States); Pollack, Lois [School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853-3501 (United States); Baker, Nathan A. [Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Division of Applied Mathematics, Brown University, Providence, Rhode Island 02912 (United States); Onufriev, Alexey V. [Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061 (United States); Department of Physics, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2016-04-21

    We present a semi-quantitative model of condensation of short nucleic acid (NA) duplexes induced by trivalent cobalt(III) hexammine (CoHex) ions. The model is based on partitioning of bound counterion distribution around single NA duplex into “external” and “internal” ion binding shells distinguished by the proximity to duplex helical axis. In the aggregated phase the shells overlap, which leads to significantly increased attraction of CoHex ions in these overlaps with the neighboring duplexes. The duplex aggregation free energy is decomposed into attractive and repulsive components in such a way that they can be represented by simple analytical expressions with parameters derived from molecular dynamic simulations and numerical solutions of Poisson equation. The attractive term depends on the fractions of bound ions in the overlapping shells and affinity of CoHex to the “external” shell of nearly neutralized duplex. The repulsive components of the free energy are duplex configurational entropy loss upon the aggregation and the electrostatic repulsion of the duplexes that remains after neutralization by bound CoHex ions. The estimates of the aggregation free energy are consistent with the experimental range of NA duplex condensation propensities, including the unusually poor condensation of RNA structures and subtle sequence effects upon DNA condensation. The model predicts that, in contrast to DNA, RNA duplexes may condense into tighter packed aggregates with a higher degree of duplex neutralization. An appreciable CoHex mediated RNA-RNA attraction requires closer inter-duplex separation to engage CoHex ions (bound mostly in the “internal” shell of RNA) into short-range attractive interactions. The model also predicts that longer NA fragments will condense more readily than shorter ones. The ability of this model to explain experimentally observed trends in NA condensation lends support to proposed NA condensation picture based on the multivalent

  8. Ab initio joint density-functional theory of solvated electrodes, with model and explicit solvation

    Science.gov (United States)

    Arias, Tomas

    2015-03-01

    First-principles guided design of improved electrochemical systems has the potential for great societal impact by making non-fossil-fuel systems economically viable. Potential applications include improvements in fuel-cells, solar-fuel systems (``artificial photosynthesis''), supercapacitors and batteries. Economical fuel-cell systems would enable zero-carbon footprint transportation, solar-fuel systems would directly convert sunlight and water into hydrogen fuel for such fuel-cell vehicles, supercapacitors would enable nearly full recovery of energy lost during vehicle braking thus extending electric vehicle range and acceptance, and economical high-capacity batteries would be central to mitigating the indeterminacy of renewable resources such as wind and solar. Central to the operation of all of the above electrochemical systems is the electrode-electrolyte interface, whose underlying physics is quite rich, yet remains remarkably poorly understood. The essential underlying technical challenge to the first principles studies which could explore this physics is the need to properly represent simultaneously both the interaction between electron-transfer events at the electrode, which demand a quantum mechanical description, and multiscale phenomena in the liquid environment such as the electrochemical double layer (ECDL) and its associated shielding, which demand a statistical description. A direct ab initio approach to this challenge would, in principle, require statistical sampling and thousands of repetitions of already computationally demanding quantum mechanical calculations. This talk will begin with a brief review of a recent advance, joint density-functional theory (JDFT), which allows for a fully rigorous and, in principle, exact representation of the thermodynamic equilibrium between a system described at the quantum-mechanical level and a liquid environment, but without the need for costly sampling. We then shall demonstrate how this approach applies in

  9. Monte Carlo evaluation of path integral for the nuclear shell model

    International Nuclear Information System (INIS)

    Lang, G.H.

    1993-01-01

    The authors present a path-integral formulation of the nuclear shell model using auxillary fields; the path-integral is evaluated by Monte Carlo methods. The method scales favorably with valence-nucleon number and shell-model basis: full-basis calculations are demonstrated up to the rare-earth region, which cannot be treated by other methods. Observables are calculated for the ground state and in a thermal ensemble. Dynamical correlations are obtained, from which strength functions are extracted through the Maximum Entropy method. Examples in the s-d shell, where exact diagonalization can be carried out, compared well with exact results. The open-quotes sign problemclose quotes generic to quantum Monte Carlo calculations is found to be absent in the attractive pairing-plus-multipole interactions. The formulation is general for interacting fermion systems and is well suited for parallel computation. The authors have implemented it on the Intel Touchstone Delta System, achieving better than 99% parallelization

  10. Use of shell model calculations in R-matrix studies of neutron-induced reactions

    International Nuclear Information System (INIS)

    Knox, H.D.

    1986-01-01

    R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)

  11. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    International Nuclear Information System (INIS)

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature

  12. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

  13. A General Approach to Access Morphologies of Polyoxometalates in Solution by Using SAXS: An Ab Initio Modeling Protocol.

    Science.gov (United States)

    Li, Mu; Wang, Weiyu; Yin, Panchao

    2018-05-02

    Herein, we reported a general protocol for an ab initio modeling approach to deduce structure information of polyoxometalates (POMs) in solutions from scattering data collected by the small-angle X-ray scattering (SAXS) technique. To validate the protocol, the morphologies of a serious of known POMs in either aqueous or organic solvents were analyzed. The obtained particle morphologies were compared and confirmed with previous reported crystal structures. To extend the feasibility of the protocol to an unknown system of aqueous solutions of Na 2 MoO 4 with the pH ranging from -1 to 8.35, the formation of {Mo 36 } clusters was probed, identified, and confirmed by SAXS. The approach was further optimized with a multi-processing capability to achieve fast analysis of experimental data, thereby, facilitating in situ studies of formations of POMs in solutions. The advantage of this approach is to generate intuitive 3D models of POMs in solutions without confining information such as symmetries and possible sizes. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Analysis of two colliding fractionally damped spherical shells in modelling blunt human head impacts

    Science.gov (United States)

    Rossikhin, Yury A.; Shitikova, Marina V.

    2013-06-01

    The collision of two elastic or viscoelastic spherical shells is investigated as a model for the dynamic response of a human head impacted by another head or by some spherical object. Determination of the impact force that is actually being transmitted to bone will require the model for the shock interaction of the impactor and human head. This model is indended to be used in simulating crash scenarios in frontal impacts, and provide an effective tool to estimate the severity of effect on the human head and to estimate brain injury risks. The model developed here suggests that after the moment of impact quasi-longitudinal and quasi-transverse shock waves are generated, which then propagate along the spherical shells. The solution behind the wave fronts is constructed with the help of the theory of discontinuities. It is assumed that the viscoelastic features of the shells are exhibited only in the contact domain, while the remaining parts retain their elastic properties. In this case, the contact spot is assumed to be a plane disk with constant radius, and the viscoelastic features of the shells are described by the fractional derivative standard linear solid model. In the case under consideration, the governing differential equations are solved analytically by the Laplace transform technique. It is shown that the fractional parameter of the fractional derivative model plays very important role, since its variation allows one to take into account the age-related changes in the mechanical properties of bone.

  15. Mathematical Modeling of the Thermal Shell State of the Cylindrical Cryogenic Tank During Filling and Emptying

    Directory of Open Access Journals (Sweden)

    V. S. Zarubin

    2015-01-01

    Full Text Available Liquid hydrogen and oxygen are used as the oxidizer and fuel for liquid rocket engines. Liquefied natural gas, which is based on methane, is seen as a promising motor fuel for internal combustion engines. One of the technical problems arising from the use of said cryogenic liquid is to provide containers for storage, transport and use in the propulsion system. In the design and operation of such vessels it is necessary to have reliable information about their temperature condition, on which depend the loss of cryogenic fluids due to evaporation and the stress-strain state of the structural elements of the containers.Uneven temperature distribution along the generatrix of the cylindrical thin-walled shell of rocket cryogenic tanks, in a localized zone of cryogenic liquid level leads to a curvature of the shell and reduce the permissible axle load in a hazard shell buckling in the preparation for the start of the missile in flight with an increasing acceleration. Moving the level of the cryogenic liquid during filling or emptying the tank at a certain combination of parameters results in an increase of the local temperature distribution nonuniformity.Along with experimental study of the shell temperature state of the cryogenic container, methods of mathematical modeling allow to have information needed for designing and testing the construction of cryogenic tanks. In this study a mathematical model is built taking into account features of heat transfer in a cryogenic container, including the boiling cryogenic liquid in the inner surface of the container. This mathematical model describes the temperature state of the thin-walled shell of cylindrical cryogenic tank during filling and emptying. The work also presents a quantitative analysis of this model in case of fixed liquid level, its movement at a constant speed, and harmonic oscillations relative to a middle position. The quantitative analysis of this model has allowed to find the limit options

  16. Model uncertainties of local-thermodynamic-equilibrium K-shell spectroscopy

    Science.gov (United States)

    Nagayama, T.; Bailey, J. E.; Mancini, R. C.; Iglesias, C. A.; Hansen, S. B.; Blancard, C.; Chung, H. K.; Colgan, J.; Cosse, Ph.; Faussurier, G.; Florido, R.; Fontes, C. J.; Gilleron, F.; Golovkin, I. E.; Kilcrease, D. P.; Loisel, G.; MacFarlane, J. J.; Pain, J.-C.; Rochau, G. A.; Sherrill, M. E.; Lee, R. W.

    2016-09-01

    Local-thermodynamic-equilibrium (LTE) K-shell spectroscopy is a common tool to diagnose electron density, ne, and electron temperature, Te, of high-energy-density (HED) plasmas. Knowing the accuracy of such diagnostics is important to provide quantitative conclusions of many HED-plasma research efforts. For example, Fe opacities were recently measured at multiple conditions at the Sandia National Laboratories Z machine (Bailey et al., 2015), showing significant disagreement with modeled opacities. Since the plasma conditions were measured using K-shell spectroscopy of tracer Mg (Nagayama et al., 2014), one concern is the accuracy of the inferred Fe conditions. In this article, we investigate the K-shell spectroscopy model uncertainties by analyzing the Mg spectra computed with 11 different models at the same conditions. We find that the inferred conditions differ by ±20-30% in ne and ±2-4% in Te depending on the choice of spectral model. Also, we find that half of the Te uncertainty comes from ne uncertainty. To refine the accuracy of the K-shell spectroscopy, it is important to scrutinize and experimentally validate line-shape theory. We investigate the impact of the inferred ne and Te model uncertainty on the Fe opacity measurements. Its impact is small and does not explain the reported discrepancies.

  17. An ab initio model of electron transport in hematite (a-Fe2O3) basal planes

    International Nuclear Information System (INIS)

    Rosso, Kevin M.; Smith, Dayle MA; Dupuis, Michel

    2003-01-01

    Transport of conduction electrons through basal planes of the hematite lattice was modeled as a valence alternation of iron cations using ab initio molecular orbital calculations and electron transfer theory. A cluster approach was successfully implemented to compute electron transfer rate-controlling quantities such as the reorganization energy and electronic coupling matrix element. Localization of a conduction electron at an iron lattice site is accompanied by large iron/oxygen bond length increases that give rise to a large inner-sphere component of the reorganization energy. The interaction between the reactant and product electronic states in the crossing?point configuration is substantial and leads to an adiabatic electron transfer system. Electron transfer is predicted to possess a small positive activation energy that turns out to be in excellent agreement with values deduced from conductivity measurements. Measured electron mobility can be explained in terms of nearest neighbor electron hops without significant contribution from iron atoms further away. Comparison of the predicted maximum polaron binding energy with the predicted half bandwidth indicates compliance with the small polaron condition. Therefore the localized electron treatment is appropriate to describe electron transport in this system

  18. Computer Modeling of the Dynamic Strength of Metal-Plastic Cylindrical Shells Under Explosive Loading

    Science.gov (United States)

    Abrosimov, N. A.; Novosel'tseva, N. A.

    2017-05-01

    A technique for numerically analyzing the dynamic strength of two-layer metal-plastic cylindrical shells under an axisymmetric internal explosive loading is developed. The kinematic deformation model of the layered package is based on a nonclassical theory of shells. The geometric relations are constructed using relations of the simplest quadratic version of the nonlinear elasticity theory. The stress and strain tensors in the composite macrolayer are related by Hooke's law for an orthotropic body with account of degradation of the stiffness characteristics of the multilayer package due to local failure of some its elementary layers. The physical relations in the metal layer are formulated in terms of a differential theory of plasticity. An energy-correlated resolving system of dynamic equations for the metal-plastic cylindrical shells is derived by minimizing the functional of total energy of the shells as three-dimensional bodies. The numerical method for solving the initial boundary-value problem formulated is based on an explicit variational-difference scheme. The reliability of the technique considered is verified by comparing numerical results with experimental data. An analysis of the ultimate strains and strength of one-layer basalt-and glass-fiber-reinforced plastic and two-layer metalplastic cylindrical shells is carried out.

  19. Exchange bias and asymmetric hysteresis loops from a microscopic model of core/shell nanoparticles

    International Nuclear Information System (INIS)

    Iglesias, Oscar; Batlle, Xavier; Labarta, Amilcar

    2007-01-01

    We present Monte Carlo simulations of hysteresis loops of a model of a magnetic nanoparticle with a ferromagnetic core and an antiferromagnetic shell with varying values of the core/shell interface exchange coupling which aim to clarify the microscopic origin of exchange bias observed experimentally. We have found loop shifts in the field direction as well as displacements along the magnetization axis that increase in magnitude when increasing the interfacial exchange coupling. Overlap functions computed from the spin configurations along the loops have been obtained to explain the origin and magnitude of these features microscopically

  20. Shell-model calculations with a basis that contains correlated pairs

    International Nuclear Information System (INIS)

    Boisson, J.P.; Silvestre-Brac, B.A.; Liotta, R.J.

    1979-01-01

    A method to solve the shell-model equations within a basis that contains correlated pairs of particles is presented. The method is illustrated for the three-identical-particle system. Applications in nuclei around 208 Pb are given and comparisons with both experimental data and other calculations are carried out. (Auth.)

  1. Cluster model of s-and p-shell ΛΛ hypernuclei

    Indian Academy of Sciences (India)

    The binding energy ( ) of the s- and p-shell hypernuclei are calculated variationally in the cluster model and multidimensional integrations are performed using Monte Carlo. A variety of phenomenological -core potentials consistent with the -core energies and a wide range of simulated s-state potentials are ...

  2. Study of band structure in 78,80Sr using Triaxial Projected Shell Model

    International Nuclear Information System (INIS)

    Behera, N.; Naik, Z.; Bhat, G.H.; Sheikh, J.A.; Palit, R.; Sun, Y.

    2017-01-01

    The purpose of present work is to carry out a systematic study of the yrast-band and gamma-band structure for the even-even 78-80 Sr nuclei using Triaxial Projected Shell Model (TPSM) approach. These nuclei were chosen because 78 Sr has well developed side band(unassigned configuration) and 80 Sr has well developed band observed experimentally

  3. Large scale shell model calculations: the physics in and the physics out

    International Nuclear Information System (INIS)

    Zuker, A.P.

    1997-01-01

    After giving a few examples of recent results of the (SM) 2 collaboration, the monopole modified realistic interactions to be used in shell model calculations are described and analyzed. Rotational motion is discussed in some detail, and some introductory remarks on level densities are made. (orig.)

  4. First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solar Cells

    NARCIS (Netherlands)

    Azpiroz, Jon Mikel; Infante, Ivan; De Angelis, Filippo

    2015-01-01

    We report on the density functional theory (DFT) modeling of core/shell quantum dot (QD) sensitized solar cells (QDSSCs), a device architecture that holds great potential in photovoltaics but has not been fully exploited so far. To understand the working mechanisms of this kind of solar cells, we

  5. The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

    Science.gov (United States)

    Förner, Wolfgang

    1992-03-01

    Ab initio investigations of the bond alternation in butadiene are presented. The atomic basis sets applied range from minimal to split valence plus polarization quality. With the latter one the Hartree-Fock limit for the bond alternation is reached. Correlation is considered on Møller-Plesset many-body perturbation theory of second order (MP2), linear coupled cluster doubles (L-CCD) and coupled cluster doubles (CCD) level. For the smaller basis sets it is shown that for the bond alternation π-π correlations are essential while the effects of σ-σ and σ-π correlations are, though large, nearly independent of bond alternation. On MP2 level the variation of σ-π correlation with bond alternation is surprisingly large. This is discussed as an artefact of MP2. Comparative Su-Schrieffer-Heeger (SSH) and Pariser-Parr-Pople (PPP) calculations show that these models in their usual parametrizations cannot reproduce the ab initio results.

  6. Theoretical and experimental stress analyses of ORNL thin-shell cylinder-to-cylinder model 3

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Bolt, S.E.; Corum, J.M.; Bryson, J.W.

    1975-06-01

    The third in a series of four thin-shell cylinder-to-cylinder models was tested, and the experimentally determined elastic stress distributions were compared with theoretical predictions obtained from a thin-shell finite-element analysis. The models are idealized thin-shell structures consisting of two circular cylindrical shells that intersect at right angles. There are no transitions, reinforcements, or fillets in the junction region. This series of model tests serves two basic purposes: the experimental data provide design information directly applicable to nozzles in cylindrical vessels; and the idealized models provide test results for use in developing and evaluating theoretical analyses applicable to nozzles in cylindrical vessels and to thin piping tees. The cylinder of model 3 had a 10 in. OD and the nozzle had a 1.29 in. OD, giving a d 0 /D 0 ratio of 0.129. The OD/thickness ratios for the cylinder and the nozzle were 50 and 7.68 respectively. Thirteen separate loading cases were analyzed. In each, one end of the cylinder was rigidly held. In addition to an internal pressure loading, three mutually perpendicular force components and three mutually perpendicular moment components were individually applied at the free end of the cylinder and at the end of the nozzle. The experimental stress distributions for all the loadings were obtained using 158 three-gage strain rosettes located on the inner and outer surfaces. The loading cases were also analyzed theoretically using a finite-element shell analysis developed at the University of California, Berkeley. The analysis used flat-plate elements and considered five degrees of freedom per node in the final assembled equations. The comparisons between theory and experiment show reasonably good agreement for this model. (U.S.)

  7. Theoretical and experimental stress analyses of ORNL thin-shell cylinder-to-cylinder model 4

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Bolt, S.E.; Bryson, J.W.

    1975-06-01

    The last in a series of four thin-shell cylinder-to-cylinder models was tested, and the experimentally determined elastic stress distributions were compared with theoretical predictions obtained from a thin-shell finite-element analysis. The models in the series are idealized thin-shell structures consisting of two circular cylindrical shells that intersect at right angles. There are no transitions, reinforcements, or fillets in the junction region. This series of model tests serves two basic purposes: (1) the experimental data provide design information directly applicable to nozzles in cylindrical vessels, and (2) the idealized models provide test results for use in developing and evaluating theoretical analyses applicable to nozzles in cylindrical vessels and to thin piping tees. The cylinder of model 4 had an outside diameter of 10 in., and the nozzle had an outside diameter of 1.29 in., giving a d 0 /D 0 ratio of 0.129. The OD/thickness ratios were 50 and 20.2 for the cylinder and nozzle respectively. Thirteen separate loading cases were analyzed. For each loading condition one end of the cylinder was rigidly held. In addition to an internal pressure loading, three mutually perpendicular force components and three mutually perpendicular moment components were individually applied at the free end of the cylinder and at the end of the nozzle. The experimental stress distributions for each of the 13 loadings were obtained using 157 three-gage strain rosettes located on the inner and outer surfaces. Each of the 13 loading cases was also analyzed theoretically using a finite-element shell analysis developed at the University of California, Berkeley. The analysis used flat-plate elements and considered five degrees of freedom per node in the final assembled equations. The comparisons between theory and experiment show reasonably good agreement for this model. (U.S.)

  8. Proceedings of a symposium on the occasion of the 40th anniversary of the nuclear shell model

    International Nuclear Information System (INIS)

    Lee, T.S.H.; Wiringa, R.B.

    1990-03-01

    This report contains papers on the following topics: excitation of 1p-1h stretched states with the (p,n) reaction as a test of shell-model calculations; on Z=64 shell closure and some high spin states of 149 Gd and 159 Ho; saturating interactions in 4 He with density dependence; are short-range correlations visible in very large-basis shell-model calculations?; recent and future applications of the shell model in the continuum; shell model truncation schemes for rotational nuclei; the particle-hole interaction and high-spin states near A-16; magnetic moment of doubly closed shell +1 nucleon nucleus 41 Sc(I π =7/2 - ); the new magic nucleus 96 Zr; comparing several boson mappings with the shell model; high spin band structures in 165 Lu; optical potential with two-nucleon correlations; generalized valley approximation applied to a schematic model of the monopole excitation; pair approximation in the nuclear shell model; and many-particle, many-hole deformed states

  9. Ab initio pseudopotential theory

    International Nuclear Information System (INIS)

    Yin, M.T.; Cohen, M.L.

    1982-01-01

    The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials

  10. Realistic Gamow shell model for resonance and continuum in atomic nuclei

    Science.gov (United States)

    Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.

    2018-02-01

    The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.

  11. Pion-nucleus double charge exchange and the nuclear shell model

    International Nuclear Information System (INIS)

    Auerbach, N.; Gibbs, W.R.; Ginocchio, J.N.; Kaufmann, W.B.

    1988-01-01

    The pion-nucleus double charge exchange reaction is studied with special emphasis on nuclear structure. The reaction mechanism and nuclear structure aspects of the process are separated using both the plane-wave and distorted-wave impulse approximations. Predictions are made employing both the seniority model and a full shell model (with a single active orbit). Transitions to the double analog state and to the ground state of the residual nucleus are computed. The seniority model yields particularly simple relations among double charge exchange cross sections for nuclei within the same shell. Limitations of the seniority model and of the plane-wave impulse approximation are discussed as well as extensions to the generalized seniority scheme. Applications of the foregoing ideas to single charge exchange are also presented

  12. Collectivity in heavy nuclei in the shell model Monte Carlo approach

    International Nuclear Information System (INIS)

    Özen, C.; Alhassid, Y.; Nakada, H.

    2014-01-01

    The microscopic description of collectivity in heavy nuclei in the framework of the configuration-interaction shell model has been a major challenge. The size of the model space required for the description of heavy nuclei prohibits the use of conventional diagonalization methods. We have overcome this difficulty by using the shell model Monte Carlo (SMMC) method, which can treat model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We identify a thermal observable that can distinguish between vibrational and rotational collectivity and use it to describe the crossover from vibrational to rotational collectivity in families of even-even rare-earth isotopes. We calculate the state densities in these nuclei and find them to be in close agreement with experimental data. We also calculate the collective enhancement factors of the corresponding level densities and find that their decay with excitation energy is correlated with the pairing and shape phase transitions. (author)

  13. Dynamic modeling of Shell entrained flow gasifier in an integrated gasification combined cycle process

    International Nuclear Information System (INIS)

    Lee, Hyeon-Hui; Lee, Jae-Chul; Joo, Yong-Jin; Oh, Min; Lee, Chang-Ha

    2014-01-01

    Highlights: • Detailed dynamic model for the Shell entrained flow gasifier was developed. • The model included sub-models of reactor, membrane wall, gas quench and slag flow. • The dynamics of each zone including membrane wall in the gasifier were analyzed. • Cold gas efficiency (81.82%), gas fraction and temperature agreed with Shell data. • The model could be used as part of the overall IGCC simulation. - Abstract: The Shell coal gasification system is a single-stage, up-flow, oxygen-blown gasifier which utilizes dry pulverized coal with an entrained flow mechanism. Moreover, it has a membrane wall structure and operates in the slagging mode. This work provides a detailed dynamic model of the 300 MW Shell gasifier developed for use as part of an overall IGCC (integrated gasification combined cycle) process simulation. The model consists of several sub-models, such as a volatilization zone, reaction zone, quench zone, slag zone, and membrane wall zone, including heat transfers between the wall layers and steam generation. The dynamic results were illustrated and the validation of the gasifier model was confirmed by comparing the results in the steady state with the reference data. The product gases (H 2 and CO) began to come out from the exit of the reaction zone within 0.5 s, and nucleate boiling heat transfer was dominant in the water zone of the membrane wall due to high heat fluxes. The steady state of the process was reached at nearly t = 500 s, and our simulation data for the steady state, such as the temperature and composition of the syngas, the cold gas efficiency (81.82%), and carbon conversion (near 1.0) were in good agreement with the reference data

  14. On the absence of an α-nucleus structure in a two-centre shell model

    International Nuclear Information System (INIS)

    Gupta, R.K.; Sharma, M.K.; Antonenko, N.V.; Scheid, W.

    1999-01-01

    The two-centre shell model, used within the Strutinsky macro-microscopic method, is a valid prescription for calculating adiabatic or diabatic potential energy surfaces. It is shown, however, that this model does not contain the appropriate α-nucleus structure effects, very much required for collisions between light nuclei. A possible way to incorporate such effects is suggested. (author). Letter-to-the-editor

  15. Four shells atomic model to computer the counting efficiency of electron-capture nuclides

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Fernandez Martinez, A.

    1985-01-01

    The present paper develops a four-shells atomic model in order to obtain the efficiency of detection in liquid scintillation courting, Mathematical expressions are given to calculate the probabilities of the 229 different atomic rearrangements so as the corresponding effective energies. This new model will permit the study of the influence of the different parameters upon the counting efficiency for nuclides of high atomic number. (Author) 7 refs

  16. Structures of $p$-shell double-$\\Lambda$ hypernuclei studied with microscopic cluster models

    OpenAIRE

    Kanada-En'yo, Yoshiko

    2018-01-01

    $0s$-orbit $\\Lambda$ states in $p$-shell double-$\\Lambda$ hypernuclei ($^{\\ \\,A}_{\\Lambda\\Lambda}Z$), $^{\\ \\,8}_{\\Lambda\\Lambda}\\textrm{Li}$, $^{\\ \\,9}_{\\Lambda\\Lambda}\\textrm{Li}$, $^{10,11,12}_{\\ \\ \\ \\ \\ \\Lambda\\Lambda}\\textrm{Be}$, $^{12,13}_{\\ \\ \\Lambda\\Lambda}\\textrm{B}$, and $^{\\,14}_{\\Lambda\\Lambda}\\textrm{C}$ are investigated. Microscopic cluster models are applied to core nuclear part and a potential model is adopted for $\\Lambda$ particles. The $\\Lambda$-core potential is a folding ...

  17. Heat transfer models for predicting Salmonella enteritidis in shell eggs through supply chain distribution.

    Science.gov (United States)

    Almonacid, S; Simpson, R; Teixeira, A

    2007-11-01

    Egg and egg preparations are important vehicles for Salmonella enteritidis infections. The influence of time-temperature becomes important when the presence of this organism is found in commercial shell eggs. A computer-aided mathematical model was validated to estimate surface and interior temperature of shell eggs under variable ambient and refrigerated storage temperature. A risk assessment of S. enteritidis based on the use of this model, coupled with S. enteritidis kinetics, has already been reported in a companion paper published earlier in JFS. The model considered the actual geometry and composition of shell eggs and was solved by numerical techniques (finite differences and finite elements). Parameters of interest such as local (h) and global (U) heat transfer coefficient, thermal conductivity, and apparent volumetric specific heat were estimated by an inverse procedure from experimental temperature measurement. In order to assess the error in predicting microbial population growth, theoretical and experimental temperatures were applied to a S. enteritidis growth model taken from the literature. Errors between values of microbial population growth calculated from model predicted compared with experimentally measured temperatures were satisfactorily low: 1.1% and 0.8% for the finite difference and finite element model, respectively.

  18. Microscopic nucleon spectral function for finite nuclei featuring two- and three-nucleon short-range correlations: The model versus ab initio calculations for three-nucleon systems

    Science.gov (United States)

    Ciofi degli Atti, Claudio; Mezzetti, Chiara Benedetta; Morita, Hiko

    2017-04-01

    Background: Two-nucleon (2 N ) short-range correlations (SRC) in nuclei have been recently thoroughly investigated, both theoretically and experimentally and the study of three-nucleon (3 N ) SRC, which could provide important information on short-range hadronic structure, is underway. Novel theoretical ideas concerning 2 N and 3 N SRC are put forward in the present paper. Purpose: The general features of a microscopic one-nucleon spectral function which includes the effects of both 2 N and 3 N SRC and its comparison with ab initio spectral functions of the three-nucleon systems are illustrated. Methods: A microscopic and parameter-free one-nucleon spectral function expressed in terms of a convolution integral involving ab initio relative and center-of-mass (c.m.) momentum distributions of a 2 N pair and aimed at describing two- and three-nucleon short-range correlations, is obtained by using: (i) the two-nucleon momentum distributions obtained within ab initio approaches based upon nucleon-nucleon interactions of the Argonne family; (ii) the exact relation between one- and two-nucleon momentum distributions; (iii) the fundamental property of factorization of the nuclear wave function at short internucleon ranges. Results: The comparison between the ab initio spectral function of 3He and the one based upon the convolution integral shows that when the latter contains only two-nucleon short-range correlations the removal energy location of the peaks and the region around them exhibited by the ab initio spectral function are correctly predicted, unlike the case of the high and low removal energy tails; the inclusion of the effects of three-nucleon correlations brings the convolution model spectral function in much better agreement with the ab initio one; it is also found that whereas the three-nucleon short-range correlations dominate the high energy removal energy tail of the spectral function, their effects on the one-nucleon momentum distribution are almost one

  19. Large-scale shell model calculations for the N=126 isotones Po-Pu

    International Nuclear Information System (INIS)

    Caurier, E.; Rejmund, M.; Grawe, H.

    2003-04-01

    Large-scale shell model calculations were performed in the full Z=82-126 proton model space π(Oh 9/2 , 1f 7/2 , Oi 13/2 , 2p 3/2 , 1f 5/2 , 2p 1/2 ) employing the code NATHAN. The modified Kuo-Herling interaction was used, no truncation was applied up to protactinium (Z=91) and seniority truncation beyond. The results are compared to experimental data including binding energies, level schemes and electromagnetic transition rates. An overall excellent agreement is obtained for states that can be described in this model space. Limitations of the approach with respect to excitations across the Z=82 and N=126 shells and deficiencies of the interaction are discussed. (orig.)

  20. Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

    Science.gov (United States)

    Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

    2008-04-01

    In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

  1. Design and modeling of an additive manufactured thin shell for x-ray astronomy

    Science.gov (United States)

    Feldman, Charlotte; Atkins, Carolyn; Brooks, David; Watson, Stephen; Cochrane, William; Roulet, Melanie; Willingale, Richard; Doel, Peter

    2017-09-01

    Future X-ray astronomy missions require light-weight thin shells to provide large collecting areas within the weight limits of launch vehicles, whilst still delivering angular resolutions close to that of Chandra (0.5 arc seconds). Additive manufacturing (AM), also known as 3D printing, is a well-established technology with the ability to construct or `print' intricate support structures, which can be both integral and light-weight, and is therefore a candidate technique for producing shells for space-based X-ray telescopes. The work described here is a feasibility study into this technology for precision X-ray optics for astronomy and has been sponsored by the UK Space Agency's National Space Technology Programme. The goal of the project is to use a series of test samples to trial different materials and processes with the aim of developing a viable path for the production of an X-ray reflecting prototype for astronomical applications. The initial design of an AM prototype X-ray shell is presented with ray-trace modelling and analysis of the X-ray performance. The polishing process may cause print-through from the light-weight support structure on to the reflecting surface. Investigations in to the effect of the print-through on the X-ray performance of the shell are also presented.

  2. Half-life calculation of one-proton emitters with a shell model potential

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, M. M.; Duarte, S. B. [Centro Brasileiro de Pesquisas Fisicas-CBPF/MCT Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro-RJ (Brazil); Teruya, N. [Departamento de Fisica, Universidade Federal da Paraiba - UFPB Campus de Joao Pessoa, 58051-970, Joao Pessoa - PB (Brazil)

    2013-03-25

    The accumulated amount of data for half-lives of proton emitters still remains a challenge to the ability of nuclear models to reproduce them consistently. These nuclei are far from beta stability line in a region where the validity of current nuclear models is not guaranteed. A nuclear shell model is introduced to the calculation of the nuclear barrier of less deformed proton emitters. The predictions using the proposed model are in good agreement with the data, with the advantage of have used only a single parameter in the model.

  3. Quantum mechanical treatment of the shell-of-influence model

    Energy Technology Data Exchange (ETDEWEB)

    Matta, M L [Regional Engineering Coll., Kurukshetra (India). Dept. of Physics; Sukheeja, B D [Thapa Engineering Coll., Patiala (India). Dept. of Physics; Narchal, M L [Punjabi Univ., Patiala (India). Dept. of Physics

    1975-10-01

    A quantum mechanical treatment ignoring nuclear exchange interactions has been used to compute steady dynamic nuclear polarization in dilute paramagnetic crystals. The calculation assumes dipolar interaction of a paramagnetic ion with a large number of nuclear spins. The results are in rough agreement with the phenomenological model proposed by T.J. Schmugge and C.D. Jeffries (1965).

  4. Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter

    NARCIS (Netherlands)

    Alavi, A.; Parrinello, M.; Frenkel, D.

    1995-01-01

    First-principles molecular dynamics simulations were used to calculate the sound velocity of dense hydrogen, and the results were compared with extrapolations of experimental data that currently conflict with either astrophysical models or data obtained from recent global oscillation measurements of

  5. GAUSSIAN 76: an ab initio molecular orbital program

    International Nuclear Information System (INIS)

    Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans

  6. Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

    Science.gov (United States)

    Burnham, Christian J.; Futera, Zdenek; English, Niall J.

    2018-03-01

    The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model. Furthermore, with the aid of an umbrella-sampling algorithm, we calculate barrier heights for the force-matched model, yielding the free-energy barrier for a tagged molecule to move between cages. The barrier heights are reasonably large, being on the order of 30 kJ/mol, and are consistent with our previous studies with empirical models [C. J. Burnham and N. J. English, J. Phys. Chem. C 120, 16561 (2016) and C. J. Burnham et al., Phys. Chem. Chem. Phys. 19, 717 (2017)]. Our results are in opposition to the literature, which claims that this system may have very low barrier heights. We also compare results to that using the more ad hoc empirical model of Alavi et al. [J. Chem. Phys. 123, 024507 (2005)] and find that this model does very well when judged against the force-matched and ab initio simulation data.

  7. SurfKin: an ab initio kinetic code for modeling surface reactions.

    Science.gov (United States)

    Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K

    2014-10-05

    In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.

  8. One-dimensional σ-models with N = 5, 6, 7, 8 off-shell supersymmetries

    International Nuclear Information System (INIS)

    Gonzales, M.; Toppan, F.; Rojas, M.

    2008-12-01

    We computed the actions for the 1D N = 5 σ-models with respect to the two inequivalent (2, 8, 6) multiplets. 4 supersymmetry generators are manifest, while the constraint originated by imposing the 5-th supersymmetry automatically induces a full N = 8 off-shell invariance. The resulting action coincides in the two cases and corresponds to a conformally flat 2D target satisfying a special geometry of rigid type. To obtain these results we developed a computational method (for Maple 11) which does not require the notion of superfields and is instead based on the nowadays available list of the inequivalent representations of the 1D N-extended supersymmetry. Its application to systematically analyze the σ-models off-shell invariant actions for the remaining N = 5, 6, 7, 8 (k, 8, 8 - k) multiplets, as well as for the N > 8 representations, only requires more cumbersome computations. (author)

  9. Study of nickel nuclei by (p,d) and (p,t) reactions. Shell model interpretation

    International Nuclear Information System (INIS)

    Kong-A-Siou, D.-H.

    1975-01-01

    The experimental techniques employed at the Nuclear Science Institute (Grenoble) and at Michigan State University are described. The development of the transition amplitude calculation of the one-or two-nucleon transfer reactions is described first, after which the principle of shell model calculations is outlined. The choices of configuration space and two-body interactions are discussed. The DWBA method of analysis is studied in more detail. The effects of different approximations and the influence of the parameters are examined. Special attention is paid to the j-dependence of the form of the angular distributions, on effect not explained in the standard DWBA framework. The results are analysed and a large section is devoted to a comparative study of the experimental results obtained and those from other nuclear reactions. The spectroscopic data obtained are compared with the results of shell model calculations [fr

  10. Spectroscopy of 215Ra: the shell model and enhanced E3 transitions

    International Nuclear Information System (INIS)

    Stuchbery, A.E.; Dracoulis, G.D.; Kibedi, T.; Fabricius, B.; Lane, G.J.; Poletti, A.R.; Baxter, A.M.

    1998-01-01

    Excited states in the N=127 nucleus 215 Ra have been studied using γ-ray and electron spectroscopy following reactions of 13 C on 206 Pb targets. Levels were identified up to spins of ∝61/2 ℎ and excitation energies of ∝6 MeV. Enhanced octupole transitions are a feature of the level scheme. Lifetimes and magnetic moments were measured for several isomeric levels. The level scheme, transition rates and magnetic moments are compared with empirical shell model calculations and multiparticle octupole-coupled shell model calculations. In general, the experimental data are well described, but in comparison with its success in describing enhanced E3 transitions between related states in the radon isotopes, some limitations of the multiparticle octupole-coupling approach are revealed in 215 Ra. (orig.)

  11. Structure of liposome encapsulating proteins characterized by X-ray scattering and shell-modeling

    International Nuclear Information System (INIS)

    Hirai, Mitsuhiro; Kimura, Ryota; Takeuchi, Kazuki; Hagiwara, Yoshihiko; Kawai-Hirai, Rika; Ohta, Noboru; Igarashi, Noriyuki; Shimuzu, Nobutaka

    2013-01-01

    Wide-angle X-ray scattering data using a third-generation synchrotron radiation source are presented. Lipid liposomes are promising drug delivery systems because they have superior curative effects owing to their high adaptability to a living body. Lipid liposomes encapsulating proteins were constructed and the structures examined using synchrotron radiation small- and wide-angle X-ray scattering (SR-SWAXS). The liposomes were prepared by a sequential combination of natural swelling, ultrasonic dispersion, freeze-throw, extrusion and spin-filtration. The liposomes were composed of acidic glycosphingolipid (ganglioside), cholesterol and phospholipids. By using shell-modeling methods, the asymmetric bilayer structure of the liposome and the encapsulation efficiency of proteins were determined. As well as other analytical techniques, SR-SWAXS and shell-modeling methods are shown to be a powerful tool for characterizing in situ structures of lipid liposomes as an important candidate of drug delivery systems

  12. Ab Initio Modeling Of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation.

    Science.gov (United States)

    Hernández Velázquez, J D; Barroso-Flores, J; Gama Goicochea, A

    2016-11-23

    Two of the most commonly encountered friction-reducing agents used in plastic sheet production are the amides known as erucamide and behenamide, which despite being almost identical chemically, lead to markedly different values of the friction coefficient. To understand the origin of this contrasting behavior, in this work we model brushes made of these two types of linear-chain molecules using quantum mechanical numerical simulations under the density functional theory at the B97D/6-31G(d,p) level of theory. Four chains of erucamide and behenamide were linked to a 2 × 10 zigzag graphene sheet and optimized both in vacuum and in continuous solvent using the SMD implicit solvation model. We find that erucamide chains tend to remain closer together through π-π stacking interactions arising from the double bonds located at C13-C14, a feature behenamide lacks, and thus a more spread configuration is obtained with the latter. It is argued that this arrangement of the erucamide chains is responsible for the lower friction coefficient of erucamide brushes, compared with behenamide brushes, which is a macroscopic consequence of cooperative quantum mechanical interactions. While only quantum level interactions are modeled here, we show that behenamide chains are more spread out in the brush than erucamide chains as a consequence of those interactions. The spread-out configuration allows more solvent particles to penetrate the brush, leading in turn to more friction, in agreement with macroscopic measurements and mesoscale simulations of the friction coefficient reported in the literature.

  13. Ab initio approach to the non-perturbative scalar Yukawa model

    OpenAIRE

    Li, YangDepartment of Physics and Astronomy, Iowa State University, Ames, IA, 50011, USA; Karmanov, V.A.(Lebedev Physical Institute, Leninsky Prospekt 53, Moscow, 119991, Russia); Maris, P.(Department of Physics and Astronomy, Iowa State University, Ames, IA, 50011, USA); Vary, J.P.(Department of Physics and Astronomy, Iowa State University, Ames, IA, 50011, USA)

    2015-01-01

    We report on the first non-perturbative calculation of the scalar Yukawa model in the single-nucleon sector up to four-body Fock sector truncation (one "scalar nucleon" and three "scalar pions"). The light-front Hamiltonian approach with a systematic non-perturbative renormalization is applied. We study the $n$-body norms and the electromagnetic form factor. We find that the one- and two-body contributions dominate up to coupling $\\alpha \\approx 1.7$. As we approach the coupling $\\alpha \\appr...

  14. Shell Venster

    International Nuclear Information System (INIS)

    De Wit, P.; Looijesteijn, B.; Regeer, B.; Stip, B.

    1995-03-01

    In the bi-monthly issues of 'Shell Venster' (window on Shell) attention is paid to the activities of the multinational petroleum company Shell Nederland and the Koninklijke/Shell Groep by means of non-specialist articles

  15. A model study of aggregates composed of spherical soot monomers with an acentric carbon shell

    Science.gov (United States)

    Luo, Jie; Zhang, Yongming; Zhang, Qixing

    2018-01-01

    Influences of morphology on the optical properties of soot particles have gained increasing attentions. However, studies on the effect of the way primary particles are coated on the optical properties is few. Aimed to understand how the primary particles are coated affect the optical properties of soot particles, the coated soot particle was simulated using the acentric core-shell monomers model (ACM), which was generated by randomly moving the cores of concentric core-shell monomers (CCM) model. Single scattering properties of the CCM model with identical fractal parameters were calculated 50 times at first to evaluate the optical diversities of different realizations of fractal aggregates with identical parameters. The results show that optical diversities of different realizations for fractal aggregates with identical parameters cannot be eliminated by averaging over ten random realizations. To preserve the fractal characteristics, 10 realizations of each model were generated based on the identical 10 parent fractal aggregates, and then the results were averaged over each 10 realizations, respectively. The single scattering properties of all models were calculated using the numerically exact multiple-sphere T-matrix (MSTM) method. It is found that the single scattering properties of randomly coated soot particles calculated using the ACM model are extremely close to those using CCM model and homogeneous aggregate (HA) model using Maxwell-Garnett effective medium theory. Our results are different from previous studies. The reason may be that the differences in previous studies were caused by fractal characteristics but not models. Our findings indicate that how the individual primary particles are coated has little effect on the single scattering properties of soot particles with acentric core-shell monomers. This work provides a suggestion for scattering model simplification and model selection.

  16. THE FORMATION OF SHELL GALAXIES SIMILAR TO NGC 7600 IN THE COLD DARK MATTER COSMOGONY

    International Nuclear Information System (INIS)

    Cooper, Andrew P.; Martínez-Delgado, David; Helly, John; Frenk, Carlos; Cole, Shaun; Crawford, Ken; Zibetti, Stefano; Carballo-Bello, Julio A.; Jay GaBany, R.

    2011-01-01

    We present new deep observations of 'shell' structures in the halo of the nearby elliptical galaxy NGC 7600, alongside a movie of galaxy formation in a cold dark matter (CDM) universe. The movie, based on an ab initio cosmological simulation, shows how continuous accretion of clumps of dark matter and stars creates a swath of diffuse circumgalactic structures. The disruption of a massive clump on a near-radial orbit creates a complex system of transient concentric shells which bare a striking resemblance to those of NGC 7600. With the aid of the simulation we interpret NGC 7600 in the context of the CDM model.

  17. The Formation of Shell Galaxies Similar to NGC 7600 in the Cold Dark Matter Cosmogony

    Science.gov (United States)

    Cooper, Andrew P.; Martínez-Delgado, David; Helly, John; Frenk, Carlos; Cole, Shaun; Crawford, Ken; Zibetti, Stefano; Carballo-Bello, Julio A.; GaBany, R. Jay

    2011-12-01

    We present new deep observations of "shell" structures in the halo of the nearby elliptical galaxy NGC 7600, alongside a movie of galaxy formation in a cold dark matter (CDM) universe. The movie, based on an ab initio cosmological simulation, shows how continuous accretion of clumps of dark matter and stars creates a swath of diffuse circumgalactic structures. The disruption of a massive clump on a near-radial orbit creates a complex system of transient concentric shells which bare a striking resemblance to those of NGC 7600. With the aid of the simulation we interpret NGC 7600 in the context of the CDM model.

  18. Pseudo SU(3) shell model: Normal parity bands in odd-mass nuclei

    International Nuclear Information System (INIS)

    Vargas, C.E.; Hirsch, J.G.; Draayer, J.P.

    2000-01-01

    A pseudo shell SU(3) model description of normal parity bands in 159 Tb is presented. The Hamiltonian includes spherical Nilsson single-particle energies, the quadrupole-quadrupole and pairing interactions, as well as three rotor terms. A systematic parametrization is introduced, accompanied by a detailed discussion of the effect each term in the Hamiltonian has on the energy spectrum. Yrast and excited band wavefunctions are analyzed together with their B(E2) values

  19. Shell model for time-correlated random advection of passive scalars

    DEFF Research Database (Denmark)

    Andersen, Ken Haste; Muratore-Ginanneschi, P.

    1999-01-01

    We study a minimal shell model for the advection of a passive scalar by a Gaussian time-correlated velocity field. The anomalous scaling properties of the white noise limit are studied analytically. The effect of the time correlations are investigated using perturbation theory around the white...... noise limit and nonperturbatively by numerical integration. The time correlation of the velocity field is seen to enhance the intermittency of the passive scalar. [S1063-651X(99)07711-9]....

  20. Reexamination of shell model tests of the Porter-Thomas distribution

    International Nuclear Information System (INIS)

    Grimes, S.M.

    1983-01-01

    Recent shell model calculations have yielded width amplitude distributions which have apparently not agreed with the Porter-Thomas distribution. This result conflicts with the present experimental evidence. A reanalysis of these calculations suggests that, although correct, they do not imply that the Porter-Thomas distribution will fail to describe the width distributions observed experimentally. The conditions for validity of the Porter-Thomas distribution are discussed

  1. Region of validity of the Thomas–Fermi model with quantum, exchange and shell corrections

    International Nuclear Information System (INIS)

    Dyachkov, S A; Levashov, P R; Minakov, D V

    2016-01-01

    A novel approach to calculate thermodynamically consistent shell corrections in wide range of parameters is used to predict the region of validity of the Thomas-Fermi approach. Calculated thermodynamic functions of electrons at high density are consistent with the more precise density functional theory. It makes it possible to work out a semi-classical model applicable both at low and high density. (paper)

  2. Ab-initio modelling of thermodynamics and kinetics of point defects in indium oxide

    International Nuclear Information System (INIS)

    Agoston, Peter; Klein, Andreas; Albe, Karsten; Erhart, Paul

    2008-01-01

    The electrical and optical properties of indium oxide films strongly vary with the processing parameters. Especially the oxygen partial pressure and temperature determine properties like electrical conductivity, composition and transparency. Since this material owes its remarkable properties like the intrinsic n-type conductivity to its defect chemistry, it is important to understand both, the equilibrium defect thermodynamics and kinetics of the intrinsic point defects. In this contribution we present a defect model based on DFT total energy calculations using the GGA+U method. Further, the nudged elastic band method is employed in order to obtain a set of migration barriers for each defect species. Due to the complicated crystal structure of indium oxide a Kinetic Monte-Carlo algorithm was implemented, which allows to determine diffusion coefficients. The bulk tracer diffusion constant is predicted as a function of oxygen partial pressure, Fermi level and temperature for the pure material

  3. No-Core Shell Model for A = 47 and A = 49

    Energy Technology Data Exchange (ETDEWEB)

    Vary, J P; Negoita, A G; Stoica, S

    2006-11-13

    We apply the no-core shell model to the nuclear structure of odd-mass nuclei straddling {sup 48}Ca. Starting with the NN interaction, that fits two-body scattering and bound state data, we evaluate the nuclear properties of A = 47 and A = 49 nuclei while preserving all the underlying symmetries. Due to model space limitations and the absence of three-body interactions, we incorporate phenomenological interaction terms determined by fits to A = 48 nuclei in a previous effort. Our modified Hamiltonian produces reasonable spectra for these odd-mass nuclei. In addition to the differences in single-particle basis states, the absence of a single-particle Hamiltonian in our no-core approach complicates comparisons with valence effective NN interactions. We focus on purely off-diagonal two-body matrix elements since they are not affected by ambiguities in the different roles for one-body potentials and we compare selected sets of fp-shell matrix elements of our initial and modified Hamiltonians in the harmonic oscillator basis with those of a recent model fp-shell interaction, the GXPF1 interaction of Honma et al. While some significant differences emerge from these comparisons, there is an overall reasonably good correlation between our off-diagonal matrix elements and those of GXPF1.

  4. 3D MODELS COMPARISON OF COMPLEX SHELL IN UNDERWATER AND DRY ENVIRONMENTS

    Directory of Open Access Journals (Sweden)

    S. Troisi

    2015-04-01

    Full Text Available In marine biology the shape, morphology, texture and dimensions of the shells and organisms like sponges and gorgonians are very important parameters. For example, a particular type of gorgonian grows every year only few millimeters; this estimation was conducted without any measurement instrument but it has been provided after successive observational studies, because this organism is very fragile: the contact could compromise its structure and outliving. Non-contact measurement system has to be used to preserve such organisms: the photogrammetry is a method capable to assure high accuracy without contact. Nevertheless, the achievement of a 3D photogrammetric model of complex object (as gorgonians or particular shells is a challenge in normal environments, either with metric camera or with consumer camera. Indeed, the successful of automatic target-less image orientation and the image matching algorithms is strictly correlated to the object texture properties and of camera calibration quality as well. In the underwater scenario, the environment conditions strongly influence the results quality; in particular, water’s turbidity, the presence of suspension, flare and other optical aberrations decrease the image quality reducing the accuracy and increasing the noise on the 3D model. Furthermore, seawater density variability influences its refraction index and consequently the interior orientation camera parameters. For this reason, the camera calibration has to be performed in the same survey conditions. In this paper, a comparison between the 3D models of a Charonia Tritonis shell are carried out through surveys conducted both in dry and underwater environments.

  5. Corrections to the neutrinoless double-β-decay operator in the shell model

    Science.gov (United States)

    Engel, Jonathan; Hagen, Gaute

    2009-06-01

    We use diagrammatic perturbation theory to construct an effective shell-model operator for the neutrinoless double-β decay of Se82. The starting point is the same Bonn-C nucleon-nucleon interaction that is used to generate the Hamiltonian for recent shell-model calculations of double-β decay. After first summing high-energy ladder diagrams that account for short-range correlations and then adding diagrams of low order in the G matrix to account for longer-range correlations, we fold the two-body matrix elements of the resulting effective operator with transition densities from the recent shell-model calculation to obtain the overall nuclear matrix element that governs the decay. Although the high-energy ladder diagrams suppress this matrix element at very short distances as expected, they enhance it at distances between one and two fermis, so that their overall effect is small. The corrections due to longer-range physics are large, but cancel one another so that the fully corrected matrix element is comparable to that produced by the bare operator. This cancellation between large and physically distinct low-order terms indicates the importance of a reliable nonperturbative calculation.

  6. Theoretical and experimental stress analyses of ORNL thin-shell cylinder-to-cylinder model 2

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Bolt, S.E.; Bryson, J.W.

    1975-10-01

    Model 2 in a series of four thin-shell cylinder-to-cylinder models was tested, and the experimentally determined elastic stress distributions were compared with theoretical predictions obtained from a thin-shell finite-element analysis. Both the cylinder and the nozzle of model 2 had outside diameters of 10 in., giving a d 0 /D 0 ratio of 1.0, and both had outside diameter/thickness ratios of 100. Sixteen separate loading cases in which one end of the cylinder was rigidly held were analyzed. An internal pressure loading, three mutually perpendicular force components, and three mutually perpendicular moment components were individually applied at the free end of the cylinder and at the end of the nozzle. In addition to these 13 loadings, 3 additional loads were applied to the nozzle (in-plane bending moment, out-of-plane bending moment, and axial force) with the free end of the cylinder restrained. The experimental stress distributions for each of the 16 loadings were obtained using 152 three-gage strain rosettes located on the inner and outer surfaces. All the 16 loading cases were also analyzed theoretically using a finite-element shell analysis. The analysis used flat-plate elements and considered five degrees of freedom per node in the final assembled equations. The comparisons between theory and experiment show reasonably good general agreement, and it is felt that the analysis would be satisfactory for most engineering purposes. (auth)

  7. Helium behavior in oxide dispersion strengthened (ODS) steel: Insights from ab initio modeling

    Science.gov (United States)

    Sun, Dan; Li, Ruihuan; Ding, Jianhua; Huang, Shaosong; Zhang, Pengbo; Lu, Zheng; Zhao, Jijun

    2018-02-01

    Using first-principles calculations, we systemically investigate the energetics and stability behavior of helium (He) atoms and small Hen (n = 2-4) clusters inside oxide dispersion strengthened (ODS) steel, as well as the incorporation of large amount of He atoms inside Y2O3 crystal. From the energetic point of view, He atom inside Y2O3 cluster is most stable, followed by the interstitial sites at the α-Fe/Y2O3 interface, and the tetrahedral interstitial sites inside α-Fe region. We further consider Hen (n = 2-4) clusters at the tetrahedral interstitial site surrounded by four Y atoms, which is the most stable site in the ODS steel model. The incorporation energies of all these Hen clusters are lower than that of single He atom in α-Fe, while the binding energy between two He atoms is relatively small. With insertion of 15 He atoms into 80-atom unit cell of Y2O3 crystal, the incorporation energy of He atoms is still lower than that of He4 cluster in α-Fe crystal. These theoretical results suggest that He atoms tend to aggregate inside Y2O3 clusters or at the α-Fe/Y2O3 interface, which is beneficial to prevent the He embrittlement in ODS steels.

  8. Experimental investigation shell model excitations of 89Zr up to high spin and its comparison with 88,90Zr

    International Nuclear Information System (INIS)

    Saha, S.; Palit, R.; Sethi, J.

    2012-01-01

    The excited states of nuclei near N=50 closed shell provide suitable laboratory for testing the interactions of shell model states, possible presence of high spin isomers and help in understanding the shape transition as the higher orbitals are occupied. In particular, the structure of N = 49 isotones (and Z =32 to 46) with one hole in N=50 shell gap have been investigated using different reactions. Interestingly, the high spin states in these isotones have contribution from particle excitations across the respective proton and neutron shell gaps and provide suitable testing ground for the prediction of shell model interactions describing theses excitations across the shell gap. In the literature, extensive study of the high spin states of heavier N = 49 isotones starting with 91 Mo up to 95 Pd are available. Limited information existed on the high spin states of lighter isotones. Therefore, the motivation of the present work is to extend the high spin structure of 89 Zr and to characterize the structure of these levels through comparison with the large scale shell model calculations based on two new residual interactions in f 5/2 pg 9/2 model space

  9. Properties of the In{sub 2}O{sub 3}-Si interface: An ab initio study of a model geometry

    Energy Technology Data Exchange (ETDEWEB)

    Höffling, Benjamin; Bechstedt, Friedhelm [Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität and European Theoretical Spectroscopy Facility (ETSF), Max-Wien-Platz 1, 07743 Jena (Germany)

    2014-05-15

    The In{sub 2}O{sub 3}(001)-Si(001) heterojunction is studied by means of the ab initio density functional theory, quasiparticle corrections, and the supercell method. We construct a model interface based on the idea of a coincidence lattice, only Si-O interface bonds and biaxially strained In{sub 2}O{sub 3}. The properties of the interface and their consequences for the junction are mainly described in terms of electronic band levels and charge redistribution. The results indicate a type II heterostructure caused by interface dipole alteration due to electron rearrangements.

  10. The Nuclear Shell Model and its Relation with Other Nuclear Models

    Energy Technology Data Exchange (ETDEWEB)

    Elliott, J. P. [University of Sussex, Brighton (United Kingdom)

    1963-01-15

    The starting point of all versions of the shell model is the physical idea that the interaction between a given nucleon and all the others resembles that between a nucleon and a fixed field. From this starting point one might attempt to construct a field which is self-consistent but this approach is not followed in most shell-model calculations because of the complications that arise. The more usual approach has been to use the idea of an average field to provide a complete set of sin gle-particle wave functions. Then, if the parameters of the field (e.g. its size) are correctly chosen, we would expect to reach a good approximation to the nuclear-wave function by taking that configuration of single-particle wave functions which has lowest energy in this field. The wave functions could clearly be improved by allowing the mixing of excited configurations but this is rarely done because of the resulting complexity of the problem. Even in the lowest configuration there are in general many independent wave functions for a many-particle system which would all be degenerate in the average field. To find the nuclear energy levels and wave functions we must therefore build up the energy matrix in this degenerate set, using the inter-nucleon two-body forces, and then diagonalize this matrix. If the detailed form of the nuclear forces was known we might regard such calculations as the first step towards an exact calculation in which higher configurations were included but every indication is that the convergence would be extremely slow. It is more usual to treat an energy calculation in the lowest configuration unashamedly as a model calculation and to attempt to deduce, by comparisons with experimental data in the many-particle nuclei, the nature of the effective nuclear forces required in that configuration. If the model is realistic then we should not expect these effective forces to change very much in going from one nucleus to its neighbour and since there are many more

  11. Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

    Czech Academy of Sciences Publication Activity Database

    Čurík, Roman; Šulc, M.

    2010-01-01

    Roč. 43, č. 17 (2010), s. 175205 ISSN 0953-4075 R&D Projects: GA MŠk(CZ) OC10046; GA MŠk OC09079; GA AV ČR KJB400400803; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : Ab initio calculations * Commonly used * DFT potential Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 1.902, year: 2010

  12. Test of the fermion dynamical symmetry model microscopy in the sd shell

    International Nuclear Information System (INIS)

    Halse, P.

    1987-01-01

    The recently formulated fermion dynamical symmetry model treats low-lying collective levels as states classified in a pseudo-orbit pseudo-spin (k-i) basis having either k = 1 and zero i seniority, or i = (3/2) and zero k seniority. The validity of this suggestion, which has not previously been subjected to a microscopic examination, is determined for even-even nuclei in the sd shell, for which the model is phenomenologically successful, by comparing these states with the eigenfunctions of a realistic Hamiltonian. Most low-lying levels are almost orthogonal to the fermion dynamical symmetry model zero seniority subspaces

  13. Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

    International Nuclear Information System (INIS)

    Ng, T Y; Yeak, S H; Liew, K M

    2008-01-01

    A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods

  14. Nonlinear effects in evolution - an ab initio study: A model in which the classical theory of evolution occurs as a special case.

    Science.gov (United States)

    Clerc, Daryl G

    2016-07-21

    An ab initio approach was used to study the molecular-level interactions that connect gene-mutation to changes in an organism׳s phenotype. The study provides new insights into the evolutionary process and presents a simplification whereby changes in phenotypic properties may be studied in terms of the binding affinities of the chemical interactions affected by mutation, rather than by correlation to the genes. The study also reports the role that nonlinear effects play in the progression of organs, and how those effects relate to the classical theory of evolution. Results indicate that the classical theory of evolution occurs as a special case within the ab initio model - a case having two attributes. The first attribute: proteins and promoter regions are not shared among organs. The second attribute: continuous limiting behavior exists in the physical properties of organs as well as in the binding affinity of the associated chemical interactions, with respect to displacements in the chemical properties of proteins and promoter regions induced by mutation. Outside of the special case, second-order coupling contributions are significant and nonlinear effects play an important role, a result corroborated by analyses of published activity levels in binding and transactivation assays. Further, gradations in the state of perfection of an organ may be small or large depending on the type of mutation, and not necessarily closely-separated as maintained by the classical theory. Results also indicate that organs progress with varying degrees of interdependence, the likelihood of successful mutation decreases with increasing complexity of the affected chemical system, and differences between the ab initio model and the classical theory increase with increasing complexity of the organism. Copyright © 2016 The Author. Published by Elsevier Ltd.. All rights reserved.

  15. Electromagnetic and weak observables in the context of the shell model

    International Nuclear Information System (INIS)

    Wildenthal, B.H.

    1984-01-01

    Wave functions for A = 17-39 nuclei have been obtained from diagonalizations of a single Hamiltonian formulation in the complete sd-shell configuration space for each NTJ system. These wave functions are used to generate the one-body density matrices corresponding to weak and electromagnetic transitions and moments. These densities are combined with different assumptions for the single-particle matrix elements of the weak and electromagnetic operators to produce theoretical matrix elements. The predictions are compared with experiment to determine, in some ''linearly dependent'' fashion, the correctness of the wave functions themselves, the optimum values of the single-particle matrix elements, and the viability of the overall shell-model formulation. (author)

  16. Fragmentation of single-particle strength and the validity of the shell model

    International Nuclear Information System (INIS)

    Brand, M.G.E.; Rijsdijk, G.A.; Muller, F.A.; Allaart, K.; Dickhoff, W.H.

    1991-01-01

    The problem of missing spectroscopic strength in proton knock-out reactions is addressed by calculating this strength with a realistic interaction up to about a hundred MeV missing energy. An interaction suitably modified for short-range correlations (G-matrix) is employed in the calculation of the self-energy including all orbitals up to and including three major shells above the Fermi level for protons. The spectroscopic strength is obtained by solving the Dyson equation for the Green function with a self-energy up to second order in the interaction. Results for 48 Ca and 90 Zr are compared with recent (e,e'p) data. The calculated strength overestimates the data by about 10-15% of the independent particle shell-model (IPSM) sum rule. This is in accordance with what is expected from depletions calculated in infinite nuclear matter. Inclusion of higher order terms into the self-energy, especially the correlated motion of particles and holes, is found to be necessary to reproduce the observed fragmentation of strength in the low-energy region. The widths of the strength distributions compare well with empirical formulas which have been deduced from optical potentials. The validity of the conventional shell-model picture is connected with the relevance of Landau's quasiparticle picture for strongly interacting Fermi systems. (orig.)

  17. Spectroscopic information on light halo - nuclei within the framework of multiparticle shell model

    International Nuclear Information System (INIS)

    Khaydarov, R.R.

    2004-09-01

    Aim of the inquiry: to develop the potential approach within the framework of multiparticle shell model; to obtain analytical expressions for a wave function and equations for widths off sub-barrier resonance states; to apply the theoretical approach for obtaining properties of 5 He, 5 Li, 8 B and 11 N nuclei; to estimate values of root-mean-square radiuses, radial density of nucleons, magnetic dipole and electrical quadrupole moments and spectroscopic information for 8 B and 8 Li with use of a method of expansion on functions of Storm - Liouville; to estimate the contribution of 2p - shell of 13 C and process of exchange replacement to the astrophysical S-factor of 13 C (α, n) 16 O reaction. Method of the research: theoretical approaches within the framework of multiparticle shell model. Achieved results and their novelty: new theoretical approach allowing to describe correctly the experimental static characteristics of sub-barrier one-particle resonance states in of 5 He, 5 Li, 8 B and 11 N light nuclei has been developed. Structure of 8 B and 8 Li light mirror nuclei with use of the approach for the description of one-particle resonance states based on the method of expansion on functions of Storm - Liouville has been investigated; The spectroscopic information for proton halo in 8 B and values of the magnetic dipole and electric quadrupole moments of 8 B and 8 Li with use of technique of genealogical coefficients have been obtained. The contribution of 2p - shell of 13 C (α, n) 16 O reaction has been estimated. (author)

  18. Modeling the properties of closed-cell cellular materials from tomography images using finite shell elements

    International Nuclear Information System (INIS)

    Caty, O.; Maire, E.; Youssef, S.; Bouchet, R.

    2008-01-01

    Closed-cell cellular materials exhibit several interesting properties. These properties are, however, very difficult to simulate and understand from the knowledge of the cellular microstructure. This problem is mostly due to the highly complex organization of the cells and to their very fine walls. X-ray tomography can produce three-dimensional (3-D) images of the structure, enabling one to visualize locally the damage of the cell walls that would result in the structure collapsing. These data could be used for meshing with continuum elements of the structure for finite element (FE) calculations. But when the density is very low, the walls are fine and the meshes based on continuum elements are not suitable to represent accurately the structure while preserving the representativeness of the model in terms of cell size. This paper presents a shell FE model obtained from tomographic 3-D images that allows bigger volumes of low-density closed-cell cellular materials to be calculated. The model is enriched by direct thickness measurement on the tomographic images. The values measured are ascribed to the shell elements. To validate and use the model, a structure composed of stainless steel hollow spheres is firstly compressed and scanned to observe local deformations. The tomographic data are also meshed with shells for a FE calculation. The convergence of the model is checked and its performance is compared with a continuum model. The global behavior is compared with the measures of the compression test. At the local scale, the model allows the local stress and strain field to be calculated. The calculated deformed shape is compared with the deformed tomographic images

  19. HR Del REMNANT ANATOMY USING TWO-DIMENSIONAL SPECTRAL DATA AND THREE-DIMENSIONAL PHOTOIONIZATION SHELL MODELS

    International Nuclear Information System (INIS)

    Moraes, Manoel; Diaz, Marcos

    2009-01-01

    The HR Del nova remnant was observed with the IFU-GMOS at Gemini North. The spatially resolved spectral data cube was used in the kinematic, morphological, and abundance analysis of the ejecta. The line maps show a very clumpy shell with two main symmetric structures. The first one is the outer part of the shell seen in Hα, which forms two rings projected in the sky plane. These ring structures correspond to a closed hourglass shape, first proposed by Harman and O'Brien. The equatorial emission enhancement is caused by the superimposed hourglass structures in the line of sight. The second structure seen only in the [O III] and [N II] maps is located along the polar directions inside the hourglass structure. Abundance gradients between the polar caps and equatorial region were not found. However, the outer part of the shell seems to be less abundant in oxygen and nitrogen than the inner regions. Detailed 2.5-dimensional photoionization modeling of the three-dimensional shell was performed using the mass distribution inferred from the observations and the presence of mass clumps. The resulting model grids are used to constrain the physical properties of the shell as well as the central ionizing source. A sequence of three-dimensional clumpy models including a disk-shaped ionization source is able to reproduce the ionization gradients between polar and equatorial regions of the shell. Differences between shell axial ratios in different lines can also be explained by aspherical illumination. A total shell mass of 9 x 10 -4 M sun is derived from these models. We estimate that 50%-70% of the shell mass is contained in neutral clumps with density contrast up to a factor of 30.

  20. An ab initio molecular

    Indian Academy of Sciences (India)

    mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

  1. Many-body perturbation theory for ab initio nuclear structure

    International Nuclear Information System (INIS)

    Tichai, Alexander

    2017-01-01

    The solution of the quantum many-body problem for medium-mass nuclei using realistic nuclear interactions poses a superbe challenge for nuclear structure research. Because an exact solution can only be provided for the lightest nuclei, one has to rely on approximate solutions when proceeding to heavier systems. Over the past years, tremendous progress has been made in the development and application of systematically improvable expansion methods and an accurate description of nuclear observables has become viable up to mass number A ∼ 100. While closed-shell systems are consistently described via a plethora of different many-body methods, the extension to genuine open-shell systems still remains a major challenge and up to now there is no ab initio many-body method which applies equally well to systems with even and odd mass numbers. The goal of this thesis is the development and implementation of innovative perturbative approaches with genuine open-shell capabilities. This requires the extension of well-known single-reference approaches to more general vacua. In this work we choose two complementary routes for the usage of generalized reference states. First, we derive a new ab initio approach based on multi-configurational reference states that are conveniently derived from a prior no-core shell model calculation. Perturbative corrections are derived via second-order many-body perturbation theory, thus, merging configuration interaction and many-body perturbation theory. The generality of this ansatz enables for a treatment of medium-mass systems with arbitrary mass number, as well as the extension to low-lying excited states such that ground and excited states are treated on an equal footing. In a complementary approach, we use reference states that break a symmetry of the underlying Hamiltonian. In the simplest case this corresponds to the expansion around a particle-number-broken Hartree-Fock-Bogolyubov vacuum which is obtained from a mean-field calculation

  2. Vibration test of spherical shell structure and replacing method into mathematical model

    International Nuclear Information System (INIS)

    Takayanagi, M.; Suzuki, S.; Okamura, T.; Haas, E.E.; Krutzik, N.J.

    1989-01-01

    To verify the beam-type and oval-type vibratory characteristics of a spherical shell structure, two test specimens were made and vibration tests were carried out. Results of these tests are compared with results of detailed analyses using 3-D FEM and 2-D axisymmetric FEM models. The analytical results of overall vibratory characteristics are in good agreement with the test results, has been found that the effect of the attached mass should be considered in evaluating local vibration. The replacing method into equivalent beam model is proposed

  3. Exotic muon-to-positron conversion in nuclei: partial transition sum evaluation by using shell model

    International Nuclear Information System (INIS)

    Divari, P.C.; Vergados, J.D.; Kosmas, T.S.; Skouras, L.D.

    2001-01-01

    A comprehensive study of the exotic (μ - ,e + ) conversion in 27 Al, 27 Al(μ - ,e + ) 27 Na is presented. The relevant operators are deduced assuming one-pion and two-pion modes in the framework of intermediate neutrino mixing models, paying special attention to the light neutrino case. The total rate is calculated by summing over partial transition strengths for all kinematically accessible final states derived with s-d shell model calculations employing the well-known Wildenthal realistic interaction

  4. Onion-shell model for cosmic ray electrons and radio synchrotron emission in supernova remnants

    International Nuclear Information System (INIS)

    Beck, R.; Drury, L.O.; Voelk, H.J.; Bogdan, T.J.

    1985-01-01

    The spectrum of cosmic ray electrons, accelerated in the shock front of a supernova remnant (SNR), is calculated in the test-particle approximation using an onion-shell model. Particle diffusion within the evolving remnant is explicity taken into account. The particle spectrum becomes steeper with increasing radius as well as SNR age. Simple models of the magnetic field distribution allow a prediction of the intensity and spectrum of radio synchrotron emission and their radial variation. The agreement with existing observations is satisfactory in several SNR's but fails in other cases. Radiative cooling may be an important effect, especially in SNR's exploding in a dense interstellar medium

  5. Modelling by the SPH method of the impact of a shell containing a fluid

    International Nuclear Information System (INIS)

    Maurel, B.

    2008-01-01

    The aim of this work was to develop a numerical simulation tool using a mesh-less approach, able to simulate the deformation and the rupture of thin structures under the impact of a fluid. A model of thick mesh-less shell (Mindlin-Reissner) based on the SPH method has then been carried out. A contact algorithm has moreover been perfected for the interactions between the structure and the fluid, it is modelled too by the SPH method. These studies have been carried out and been included in the CEA Europlexus fast dynamics software. (O.M.)

  6. Onion-shell model for cosmic ray electrons and radio synchrotron emission in supernova remnants

    Science.gov (United States)

    Beck, R.; Drury, L. O.; Voelk, H. J.; Bogdan, T. J.

    1985-01-01

    The spectrum of cosmic ray electrons, accelerated in the shock front of a supernova remnant (SNR), is calculated in the test-particle approximation using an onion-shell model. Particle diffusion within the evolving remnant is explicity taken into account. The particle spectrum becomes steeper with increasing radius as well as SNR age. Simple models of the magnetic field distribution allow a prediction of the intensity and spectrum of radio synchrotron emission and their radial variation. The agreement with existing observations is satisfactory in several SNR's but fails in other cases. Radiative cooling may be an important effect, especially in SNR's exploding in a dense interstellar medium.

  7. Shell model estimate of electric dipole moments in medium and heavy nuclei

    Directory of Open Access Journals (Sweden)

    Teruya E.

    2014-03-01

    Full Text Available It is evidence for an extension of the Standard Model in particle physics, if static electric dipole moments (EDMs are measured for any elementary particle. The nuclear EDM arises mainly from two sources: one comes from asymmetric charge distribution in a nucleus and the other is due to the nucleon intrinsic EDM. We estimate the nuclear EDMs from two sources for the 1/21+ states in Xe isotopes by a shell model approach using full orbitals between magic numbers 50 and 82.

  8. Shell and isotopic effects in neutron interaction with nuclei. [Optical model and nucleus asymmetry correlations

    Energy Technology Data Exchange (ETDEWEB)

    Pasechnik, M V

    1978-01-01

    Major results of investigations into the shell structure of deformed nuclei with the number of neutrons of approximately 100, as well as new isotopic effects in the inelastic scattering of fast neutrons with nuclei are reported. The experiments conducted at the WWR-M research reactor have shown a substantial dependence of the nuclear excited energy-level density on the mass number and the number of neutrons. The fact resulted in a conclusion that the deformed nuclei possess filled shells, that was an incentive to revise the whole nuclear shell concept. In particular it was established that the property of magicity rests not only on the sphericity of nuclei but it may be also observed in strongly deformed nuclei. The isotope-spin dependence of the nuclear potential was studied at the AG-5 pulse electrostatic generator. The parameters of the potential were determined by comparing the experimental data on inelastic scattering and polarization of fast neutrons by nuclei from /sup 48/Ti to /sup 209/Bi with the calculations in terms of the optical model. Simple correlations were established between the optical potential and the nucleus asymmetry parameter ..cap alpha..=N-Z/A in wide ranges of mass numbers and neutron energy.

  9. Model-based failure detection for cylindrical shells from noisy vibration measurements.

    Science.gov (United States)

    Candy, J V; Fisher, K A; Guidry, B L; Chambers, D H

    2014-12-01

    Model-based processing is a theoretically sound methodology to address difficult objectives in complex physical problems involving multi-channel sensor measurement systems. It involves the incorporation of analytical models of both physical phenomenology (complex vibrating structures, noisy operating environment, etc.) and the measurement processes (sensor networks and including noise) into the processor to extract the desired information. In this paper, a model-based methodology is developed to accomplish the task of online failure monitoring of a vibrating cylindrical shell externally excited by controlled excitations. A model-based processor is formulated to monitor system performance and detect potential failure conditions. The objective of this paper is to develop a real-time, model-based monitoring scheme for online diagnostics in a representative structural vibrational system based on controlled experimental data.

  10. Approximate symmetries in atomic nuclei from a large-scale shell-model perspective

    Science.gov (United States)

    Launey, K. D.; Draayer, J. P.; Dytrych, T.; Sun, G.-H.; Dong, S.-H.

    2015-05-01

    In this paper, we review recent developments that aim to achieve further understanding of the structure of atomic nuclei, by capitalizing on exact symmetries as well as approximate symmetries found to dominate low-lying nuclear states. The findings confirm the essential role played by the Sp(3, ℝ) symplectic symmetry to inform the interaction and the relevant model spaces in nuclear modeling. The significance of the Sp(3, ℝ) symmetry for a description of a quantum system of strongly interacting particles naturally emerges from the physical relevance of its generators, which directly relate to particle momentum and position coordinates, and represent important observables, such as, the many-particle kinetic energy, the monopole operator, the quadrupole moment and the angular momentum. We show that it is imperative that shell-model spaces be expanded well beyond the current limits to accommodate particle excitations that appear critical to enhanced collectivity in heavier systems and to highly-deformed spatial structures, exemplified by the second 0+ state in 12C (the challenging Hoyle state) and 8Be. While such states are presently inaccessible by large-scale no-core shell models, symmetry-based considerations are found to be essential.

  11. Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods

    Directory of Open Access Journals (Sweden)

    Leszek Bober

    2012-05-01

    Full Text Available Pharmacological and physicochemical classification of the furan and thiophene amide derivatives by multiple regression analysis and partial least square (PLS based on semi-empirical ab initio molecular modeling studies and high-performance liquid chromatography (HPLC retention data is proposed. Structural parameters obtained from the PCM (Polarizable Continuum Model method and the literature values of biological activity (antiproliferative for the A431 cells expressed as LD50 of the examined furan and thiophene derivatives was used to search for relationships. It was tested how variable molecular modeling conditions considered together, with or without HPLC retention data, allow evaluation of the structural recognition of furan and thiophene derivatives with respect to their pharmacological properties.

  12. Magnetization of the Ising model on the Sierpinski pastry-shell

    Science.gov (United States)

    Chame, Anna; Branco, N. S.

    1992-02-01

    Using a real-space renormalization group approach, we calculate the approximate magnetization in the Ising model on the Sierpinski Pastry-shell. We consider, as an approximation, only two regions of the fractal: the internal surfaces, or walls (sites on the border of eliminated areas), with coupling constants JS, and the bulk (all other sites), with coupling constants Jv. We obtain the mean magnetization of the two regions as a function of temperature, for different values of α= JS/ JV and different geometric parameters b and l. Curves present a step-like behavior for some values of b and l, as well as different universality classes for the bulk transition.

  13. Application of the Kishimoto-Tamura boson expansion theory to a single-j shell model

    International Nuclear Information System (INIS)

    Li, C.T.; Pedrocchi, V.G.; Tamura, T.

    1985-01-01

    The boson expansion theory of Kishimoto and Tamura is applied to a single-j shell model. It is shown that this theory is quite accurate, giving results that agree very closely with those of the exact fermion calculations. The fast convergence of the boson expansion is also demonstrated. A critical discussion is then made of an earlier paper by Arima, in which he stated that the Kishimoto-Tamura theory gives rise to very poor numerical results. The source of the trouble encountered by Arima is unmasked

  14. Recent developments of the projected shell model based on many-body techniques

    Directory of Open Access Journals (Sweden)

    Sun Yang

    2015-01-01

    Full Text Available Recent developments of the projected shell model (PSM are summarized. Firstly, by using the Pfaffian algorithm, the multi-quasiparticle configuration space is expanded to include 6-quasiparticle states. The yrast band of 166Hf at very high spins is studied as an example, where the observed third back-bending in the moment of inertia is well reproduced and explained. Secondly, an angular-momentum projected generate coordinate method is developed based on PSM. The evolution of the low-lying states, including the second 0+ state, of the soft Gd, Dy, and Er isotopes to the well-deformed ones is calculated, and compared with experimental data.

  15. Projected shell model study of yrast states of neutron-deficient odd-mass Pr nuclei

    International Nuclear Information System (INIS)

    Ibanez-Sandoval, A.; Ortiz, M. E.; Velazquez, V.; Galindo-Uribarri, A.; Hess, P. O.; Sun, Y.

    2011-01-01

    A wide variety of modern instruments allow us to study neutron-deficient nuclei in the A=130 mass region. Highly deformed nuclei have been found in this region, providing opportunities to study the deformed rotational bands. The description of the 125,127,129,131,133 Pr isotopes with the projected shell model is presented in this paper. Good agreement between theory and experiment is obtained and some characteristics are discussed, including the dynamic moment of inertia J (2) , kinetic moment of inertia J (1) , the crossing of rotational bands, and backbending effects.

  16. Zero-point energies in the two-center shell model. II

    International Nuclear Information System (INIS)

    Reinhard, P.-G.

    1978-01-01

    The zero-point energy (ZPE) contained in the potential-energy surface of a two-center shell model (TCSM) is evaluated. In extension of previous work, the author uses here the full TCSM with l.s force, smoothing and asymmetry. The results show a critical dependence on the height of the potential barrier between the centers. The ZPE turns out to be non-negligible along the fission path for 236 U, and even more so for lighter systems. It is negligible for surface quadrupole motion and it is just on the fringe of being negligible for motion along the asymmetry coordinate. (Auth.)

  17. Zero-point energies in the two-center shell model

    International Nuclear Information System (INIS)

    Reinhard, P.G.

    1975-01-01

    The zero-point energies (ZPE) contained in the potential-energy surfaces (PES) of a two-center shell model are evaluated. For the c.m. motion of the system as a whole the kinetic ZPE was found to be negligible, whereas it varies appreciably for the rotational and oscillation modes (about 5-9MeV). For the latter two modes the ZPE also depends sensitively on the changing pairing structure, which can induce strong local fluctuations, particularly in light nuclei. The potential ZPE is very small for heavy nuclei, but might just become important in light nuclei. (Auth.)

  18. Accounting of inter-electron correlations in the model of mobile electron shells

    International Nuclear Information System (INIS)

    Panov, Yu.D.; Moskvin, A.S.

    2000-01-01

    One studied the basic peculiar features of the model for mobile electron shells for multielectron atom or cluster. One offered a variation technique to take account of the electron correlations where the coordinates of the centre of single-particle atomic orbital served as variation parameters. It enables to interpret dramatically variation of electron density distribution under anisotropic external effect in terms of the limited initial basis. One studied specific correlated states that might make correlation contribution into the orbital current. Paper presents generalization of the typical MO-LCAO pattern with the limited set of single particle functions enabling to take account of additional multipole-multipole interactions in the cluster [ru

  19. Symmetry analysis of many-body wave functions, with applications to the nuclear shell model

    International Nuclear Information System (INIS)

    Novoselsky, A.; Katriel, J.

    1995-01-01

    The weights of the different permutational symmetry components of a nonsymmetry-adapted many-particle wave function are evaluated in terms of the expectation values of the symmetric-group class sums. This facilitates the evaluation of the weights without the construction of a complete set of symmetry adapted functions. Subspace projection operators are introduced, to be used when prior knowledge about the symmetry-species composition of a wave function is available. The permutational weight analysis of a recursively angular-momentum coupled (shell model) wave function is presented as an illustration

  20. Shell-model calculations of beta-decay rates for s- and r-process nucleosyntheses

    International Nuclear Information System (INIS)

    Takahashi, K.; Mathews, G.J.; Bloom, S.D.

    1985-01-01

    Examples of large-basis shell-model calculations of Gamow-Teller β-decay properties of specific interest in the astrophysical s- and r- processes are presented. Numerical results are given for: (1) the GT-matrix elements for the excited state decays of the unstable s-process nucleus 99 Tc; and (2) the GT-strength function for the neutron-rich nucleus 130 Cd, which lies on the r-process path. The results are discussed in conjunction with the astrophysics problems. 23 refs., 3 figs

  1. Fixed J spectral distributions in large shell model spaces. Pt. 3

    International Nuclear Information System (INIS)

    Jacquemin, C.; Auger, G.; Quesne, C.

    1982-01-01

    A method is developed to exactly calculate the fixed J quasiparticle centroid energies and partial widths. Some results obtained in the even-mass lead isotopes with various interactions are analysed. Fixed J quasiparticle distributions are used to predict an upper limit for the deviations between the quasiparticle approximation and the shell model results for the low-energy levels. The influence of the states with a high quasiparticle number in the low-energy region is seen to strongly depend upon the interaction. The importance of the dimensionalities and the internal widths is explaining the admixtures is stressed. (orig.)

  2. Shell model estimate of electric dipole moments in medium and heavy nuclei

    Directory of Open Access Journals (Sweden)

    Teruya Eri

    2015-01-01

    Full Text Available Existence of the electric dipole moment (EDM is deeply related with time-reversal invariance. The EDMof a diamagnetic atom is mainly induced by the nuclear Schiff moment. After carrying out the shell model calculations to obtain wavefunctions for Xe isotopes, we evaluate nuclear Schiff moments for Xe isotopes to estimate their atomic EDMs. We estimate the contribution from each single particle orbital for the Schiff moment. It is found that the contribution on the Schiff moment is very different from orbital to orbital.

  3. Multiscale modeling of current-induced switching in magnetic tunnel junctions using ab initio spin-transfer torques

    Science.gov (United States)

    Ellis, Matthew O. A.; Stamenova, Maria; Sanvito, Stefano

    2017-12-01

    There exists a significant challenge in developing efficient magnetic tunnel junctions with low write currents for nonvolatile memory devices. With the aim of analyzing potential materials for efficient current-operated magnetic junctions, we have developed a multi-scale methodology combining ab initio calculations of spin-transfer torque with large-scale time-dependent simulations using atomistic spin dynamics. In this work we introduce our multiscale approach, including a discussion on a number of possible schemes for mapping the ab initio spin torques into the spin dynamics. We demonstrate this methodology on a prototype Co/MgO/Co/Cu tunnel junction showing that the spin torques are primarily acting at the interface between the Co free layer and MgO. Using spin dynamics we then calculate the reversal switching times for the free layer and the critical voltages and currents required for such switching. Our work provides an efficient, accurate, and versatile framework for designing novel current-operated magnetic devices, where all the materials details are taken into account.

  4. Ab-Initio Modelling Of Surface Site Reactivity And Fluid Transport In Clay Minerals Case Study: Pyrophyllite

    International Nuclear Information System (INIS)

    Churakov, S.V.

    2005-01-01

    Pyrophyllite, Al 2 [Si 4 O 10 ](OH) 2 , is the simplest structural prototype for 2:1 dioctahedral phyllosilicate. Because the net electric charge in pyrophyllite is zero, it is the best candidate for investigating the non electrostatic contribution to sorption and transport phenomena in clays. Using ab-initio simulations, we have investigated the reactivity and structure of the water-solid interface on the basal plane and edge sites of pyrophyllite. The calculations predict slightly hydrophobic behaviour of the basal plane. For the high water coverage (100), (110) and (-110), lateral facets have a lower energy than for the (010), (130) and (-130) surfaces. Analysis of the surface reactivity reveals that the =Al-OH groups are most easily protonated on the (010), (130) and (-130) facets. The =Al-O-Si= sites will be protonated on the (100), (130), (110), (-110) and (-130) surfaces. The =Al-OH 2 complexes are more easily de-protonated than the =Si-OH and =Al-OH sites. A spontaneous, reversible exchange of the protons between the solution and the edge sites has been observed in ab-initio molecular dynamics simulations at 300 K. Such near-surface proton diffusion may result in a significant contribution to the diffusion coefficients measured in neutron scattering experiments. (author)

  5. A layered shell containing patches of piezoelectric fibers and interdigitated electrodes: Finite element modeling and experimental validation

    DEFF Research Database (Denmark)

    Nielsen, Bo Bjerregaard; Nielsen, Martin S.; Santos, Ilmar

    2017-01-01

    The work gives a theoretical and experimental contribution to the problem of smart materials connected to double curved flexible shells. In the theoretical part the finite element modeling of a double curved flexible shell with a piezoelectric fiber patch with interdigitated electrodes (IDEs......) is presented. The developed element is based on a purely mechanical eight-node isoparametric layered element for a double curved shell, utilizing first-order shear deformation theory. The electromechanical coupling of piezoelectric material is added to all elements, but can also be excluded by setting...... the piezoelectric material properties to zero. The electrical field applied via the IDEs is aligned with the piezoelectric fibers, and hence the direct d33 piezoelectric constant is utilized for the electromechanical coupling. The dynamic performance of a shell with a microfiber composite (MFC) patch...

  6. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2007-01-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented

  7. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe CuNiMnSi alloys

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2007-02-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented.

  8. Ab initio folding of mixed-fold FSD-EY protein using formula-based polarizable hydrogen bond (PHB) charge model

    Science.gov (United States)

    Zhang, Dawei; Lazim, Raudah; Mun Yip, Yew

    2017-09-01

    We conducted an all-atom ab initio folding of FSD-EY, a protein with a ββα configuration using non-polarizable (AMBER) and polarizable force fields (PHB designed by Gao et al.) in implicit solvent. The effect of reducing the polarization effect integrated into the force field by the PHB model, termed the PHB0.7 was also examined in the folding of FSD-EY. This model incorporates into the force field 70% of the original polarization effect to minimize the likelihood of over-stabilizing the backbone hydrogen bonds. Precise folding of the β-sheet of FSD-EY was further achieved by relaxing the REMD structure obtained in explicit water.

  9. Angle-correlated cross sections in the framework of the continuum shell model

    International Nuclear Information System (INIS)

    Moerschel, K.P.

    1984-01-01

    In the present thesis in the framework of the continuum shell modell a concept for the treatment of angle-correlated cross sections was developed by which coincidence experiments on electron scattering on nuclei are described. For this the existing Darmstadt continuum-shell-model code had to be extended to the calculation of the correlation coefficients in which nuclear dynamics enter and which determine completely the angle-correlated cross sections. Under inclusion of the kinematics a method for the integration over the scattered electron was presented and used for the comparison with corresponding experiments. As application correlation coefficients for the proton channel in 12 C with 1 - and 2 + excitations were studied. By means of these coefficients finally cross sections for the reaction 12 C (e,p) 11 B could be calculated and compared with the experiment whereby the developed methods were proved as suitable to predict correctly both the slope and the quantity of the experimental cross sections. (orig.) [de

  10. Mathematical Modeling and Kinematics Analysis of Double Spherical Shell Rotary Docking Skirt

    Directory of Open Access Journals (Sweden)

    Gong Haixia

    2017-01-01

    Full Text Available In order to solve the problem of large trim and heel angles of the wrecked submarine, the double spherical shell rotating docking skirt is studied. According to the working principle of the rotating docking skirt, and the fixed skirt, the directional skirt, the angle skirt are simplified as the connecting rod. Therefore, the posture equation and kinematics model of the docking skirt are deduced, and according to the kinematics model, the angle of rotation of the directional skirt and the angle skirt is obtained when the wrecked submarine is in different trim and heel angles. Through the directional skirt and angle skirt with the matching rotation can make docking skirt interface in the 0°~2γ range within the rotation, to complete the docking skirt and the wrecked submarine docking. The MATLAB software is used to visualize the rotation angle of fixed skirt and directional skirt, which lays a good foundation for the development of the control of the double spherical shell rotating docking skirt in future.

  11. Tensor-optimized shell model for the Li isotopes with a bare nucleon-nucleon interaction

    Science.gov (United States)

    Myo, Takayuki; Umeya, Atsushi; Toki, Hiroshi; Ikeda, Kiyomi

    2012-08-01

    We study the Li isotopes systematically in terms of the tensor-optimized shell model (TOSM) by using a bare nucleon-nucleon interaction as the AV8' interaction. The short-range correlation is treated in the unitary correlation operator method (UCOM). Using the TOSM + UCOM approach, we investigate the role of the tensor force on each spectrum of the Li isotopes. It is found that the tensor force produces quite a characteristic effect on various states in each spectrum and those spectra are affected considerably by the tensor force. The energy difference between the spin-orbit partner, the p1/2 and p3/2 orbits of the last neutron, in 5Li is caused by opposite roles of the tensor correlation. In 6Li, the spin-triplet state in the LS coupling configuration is favored energetically by the tensor force in comparison with jj coupling shell-model states. In 7,8,9Li, the low-lying states containing extra neutrons in the p3/2 orbit are favored energetically due to the large tensor contribution to allow the excitation from the 0s, orbit to the p1/2 orbit by the tensor force. Those three nuclei show the jj coupling character in their ground states which is different from 6Li.

  12. Projected Shell Model Description of Positive Parity Band of 130Pr Nucleus

    Science.gov (United States)

    Singh, Suram; Kumar, Amit; Singh, Dhanvir; Sharma, Chetan; Bharti, Arun; Bhat, G. H.; Sheikh, J. A.

    2018-02-01

    Theoretical investigation of positive parity yrast band of odd-odd 130Pr nucleus is performed by applying the projected shell model. The present study is undertaken to investigate and verify the very recently observed side band in 130Pr theoretically in terms of quasi-particle (qp) configuration. From the analysis of band diagram, the yrast as well as side band are found to arise from two-qp configuration πh 11/2 ⊗ νh 11/2. The present calculations are viewed to have qualitatively reproduced the known experimental data for yrast states, transition energies, and B( M1) / B( E2) ratios of this nucleus. The recently observed positive parity side band is also reproduced by the present calculations. The energy states of the side band are predicted up to spin 25+, which is far above the known experimental spin of 18+ and this could serve as a motivational factor for future experiments. In addition, the reduced transition probability B( E2) for interband transitions has also been calculated for the first time in projected shell model, which would serve as an encouragement for other research groups in the future.

  13. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    International Nuclear Information System (INIS)

    Saraswati, Teguh Endah; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH 3 ). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory. (paper)

  14. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    Science.gov (United States)

    Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.

  15. Symmetry chains for the atomic shell model. I. Classification of symmetry chains for atomic configurations

    International Nuclear Information System (INIS)

    Gruber, B.; Thomas, M.S.

    1980-01-01

    In this article the symmetry chains for the atomic shell model are classified in such a way that they lead from the group SU(4l+2) to its subgroup SOsub(J)(3). The atomic configurations (nl)sup(N) transform like irreducible representations of the group SU(4l+2), while SOsub(J)(3) corresponds to total angular momentum in SU(4l+2). The defining matrices for the various embeddings are given for each symmetry chain that is obtained. These matrices also define the projection onto the weight subspaces for the corresponding subsymmetries and thus relate the various quantum numbers and determine the branching of representations. It is shown in this article that three (interrelated) symmetry chains are obtained which correspond to L-S coupling, j-j coupling, and a seniority dependent coupling. Moreover, for l<=6 these chains are complete, i.e., there are no other chains but these. In articles to follow, the symmetry chains that lead from the group SO(8l+5) to SOsub(J)(3) will be discussed, with the entire atomic shell transforming like an irreducible representation of SO(8l+5). The transformation properties of the states of the atomic shell will be determined according to the various symmetry chains obtained. The symmetry lattice discussed in this article forms a sublattice of the larger symmetry lattice with SO(8l+5) as supergroup. Thus the transformation properties of the states of the atomic configurations, according to the various symmetry chains discussed in this article, will be obtained too. (author)

  16. Study of the tensor correlation in oxygen isotopes using mean-field-type and shell model methods

    International Nuclear Information System (INIS)

    Sugimoto, Satoru

    2007-01-01

    The tensor force plays important roles in nuclear structure. Recently, we have developed a mean-field-type model which can treat the two-particle-two-hole correlation induced by the tensor force. We applied the model to sub-closed-shell oxygen isotopes and found that an sizable attractive energy comes from the tensor force. We also studied the tensor correlation in 16O using a shell model including two-particle-two-hole configurations. In this case, quite a large attractive energy is obtained for the correlation energy from the tensor force

  17. NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics

    Science.gov (United States)

    Hernández Vera, Mario; Yurtsever, Ersin; Wester, Roland; Gianturco, Franco A.

    2018-05-01

    We present an extensive range of accurate ab initio calculations, which map in detail the spatial electronic potential energy surface that describes the interaction between the molecular anion NH2 - (1A1) in its ground electronic state and the He atom. The time-independent close-coupling method is employed to generate the corresponding rotationally inelastic cross sections, and then the state-changing rates over a range of temperatures from 10 to 30 K, which is expected to realistically represent the experimental trapping conditions for this ion in a radio frequency ion trap filled with helium buffer gas. The overall evolutionary kinetics of the rotational level population involving the molecular anion in the cold trap is also modelled during a photodetachment experiment and analyzed using the computed rates. The present results clearly indicate the possibility of selectively detecting differences in behavior between the ortho- and para-anions undergoing photodetachment in the trap.

  18. Modeling deformation and chaining of flexible shells in a nematic solvent with finite elements on an adaptive moving mesh

    Science.gov (United States)

    DeBenedictis, Andrew; Atherton, Timothy J.; Rodarte, Andrea L.; Hirst, Linda S.

    2018-03-01

    A micrometer-scale elastic shell immersed in a nematic liquid crystal may be deformed by the host if the cost of deformation is comparable to the cost of elastic deformation of the nematic. Moreover, such inclusions interact and form chains due to quadrupolar distortions induced in the host. A continuum theory model using finite elements is developed for this system, using mesh regularization and dynamic refinement to ensure quality of the numerical representation even for large deformations. From this model, we determine the influence of the shell elasticity, nematic elasticity, and anchoring condition on the shape of the shell and hence extract parameter values from an experimental realization. Extending the model to multibody interactions, we predict the alignment angle of the chain with respect to the host nematic as a function of aspect ratio, which is found to be in excellent agreement with experiments.

  19. Calculations of the energy spectra of Zn, Ga and Ge isotopes by the shell model

    International Nuclear Information System (INIS)

    Sakakura, M.; Shikata, Y.; Arima, A.; Sebe, T.

    1979-01-01

    The effective Hamiltonian which was determined empirically by Koops and Glaudemans is tested in shell model calculations for the 65-68 Zn, 67-69 Ga, and 68-70 Ge nuclei in the full (1p 3 / 2 , 0f 5 / 2 , 1p 1 / 2 )n space. The resulting energy spectra are compared with the experimental spectra and results of previous calculations. The overall agreement with experiment is as satisfactory for these nuclei as for the Ni and Cu isotopes, by which the Hamiltonian was determined. It is noticed that the spectra of 67 Zn and 67 , 69 Ga calculated in this work are similar to those provided by the Alaga model. (orig.) [de

  20. A study of the Gaussian overlap approach in the two-center shell model

    International Nuclear Information System (INIS)

    Reinhard, P.-G.

    1976-01-01

    The Gaussian overlap approach (GOA) to the generator coordinate method (GCM) is carried through up to fourth order in the derivatives. By diagonalizing the norm overlap, a collective Schroedinger equation is obtained. The potential therein contains the usual potential energy surface (PES) plus correction terms, which subtract the zero-point energies (ZPE) is the PES. The formalism is applied to BCS states obtained from a two-center shell model (TCSM). To understand the crucial role of the pairing contributions in the GOA a schematic picture, the multi-level model, is constructed. An explicit numerical study of the convergence of the GOA is given for the TCSM, with the result that the GOA seems to be justified for medium and heavy nuclei but critical for light nuclei. (Auth.)

  1. Inner-shell corrections to the Bethe stopping-power formula evaluated from a realistic atomic model

    International Nuclear Information System (INIS)

    Inokuti, M.; Manson, S.T.

    1985-01-01

    Generalized oscillator strengths for K- and L-shell ionization have been calculated using a central potential derived from the Hartree-Slater model. In cases in which an ejected electron carries low kinetic energies, sizable differences with hydrogenic-model calculations are evident

  2. Numerical model for the thermal-hydraulic solution of shell-and-U-tubes heat exchanger with segmental baffles

    International Nuclear Information System (INIS)

    Baptista Filho, Benedito Dias

    1979-01-01

    A numerical model has been developed to calculate the flow, pressure and temperature distribution of steady-state |for the tube and shell-side fluids in a shell-and-U-tubes heat exchanger with segmental baffles. It was based on the Subchannel Analysis Method- The model, checked with experimental results from one heat exchanger, predicted with good accuracy outlet temperatures for both fluids. The method, implemented ' in a computer program of low cost and easy application, can be used in the design and performance evaluation of commercial units.(author)

  3. Finite element analysis of the cross-section of wind turbine blades; a comparison between shell and 2D-solid models

    DEFF Research Database (Denmark)

    Pardo, D.; Branner, K.

    2005-01-01

    line load. The results are compared with result from similar shell models, which typically are used for practical design. Usually, good agreement between the shell models and the detailed 2D-solid model is found for the deflections, strains and stresses in regions with loads from pure bending. However...

  4. Performance prediction and validation of equilibrium modeling for gasification of cashew nut shell char

    Directory of Open Access Journals (Sweden)

    M. Venkata Ramanan

    2008-09-01

    Full Text Available Cashew nut shell, a waste product obtained during deshelling of cashew kernels, had in the past been deemed unfit as a fuel for gasification owing to its high occluded oil content. The oil, a source of natural phenol, oozes upon gasification, thereby clogging the gasifier throat, downstream equipment and associated utilities with oil, resulting in ineffective gasification and premature failure of utilities due to its corrosive characteristics. To overcome this drawback, the cashew shells were de-oiled by charring in closed chambers and were subsequently gasified in an autothermal downdraft gasifier. Equilibrium modeling was carried out to predict the producer gas composition under varying performance influencing parameters, viz., equivalence ratio (ER, reaction temperature (RT and moisture content (MC. The results were compared with the experimental output and are presented in this paper. The model is quite satisfactory with the experimental outcome at the ER applicable to gasification systems, i.e., 0.15 to 0.30. The results show that the mole fraction of (i H2, CO and CH4 decreases while (N2 + H2O and CO2 increases with ER, (ii H2 and CO increases while CH4, (N2 + H2O and CO2 decreases with reaction temperature, (iii H2, CH4, CO2 and (N2 + H2O increases while CO decreases with moisture content. However at an equivalence ratio less than 0.15, the model predicts an unrealistic composition and is observed to be non valid below this ER.

  5. A non-local shell model of hydrodynamic and magnetohydrodynamic turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Plunian, F [Laboratoire de Geophysique Interne et Tectonophysique, CNRS, Universite Joseph Fourier, Maison des Geosciences, BP 53, 38041 Grenoble Cedex 9 (France); Stepanov, R [Institute of Continuous Media Mechanics, Korolyov 1, 614013 Perm (Russian Federation)

    2007-08-15

    We derive a new shell model of magnetohydrodynamic (MHD) turbulence in which the energy transfers are not necessarily local. Like the original MHD equations, the model conserves the total energy, magnetic helicity, cross-helicity and volume in phase space (Liouville's theorem) apart from the effects of external forcing, viscous dissipation and magnetic diffusion. The model of hydrodynamic (HD) turbulence is derived from the MHD model setting the magnetic field to zero. In that case the conserved quantities are the kinetic energy and the kinetic helicity. In addition to a statistically stationary state with a Kolmogorov spectrum, the HD model exhibits multiscaling. The anomalous scaling exponents are found to depend on a free parameter {alpha} that measures the non-locality degree of the model. In freely decaying turbulence, the infra-red spectrum also depends on {alpha}. Comparison with theory suggests using {alpha} = -5/2. In MHD turbulence, we investigate the fully developed turbulent dynamo for a wide range of magnetic Prandtl numbers in both kinematic and dynamic cases. Both local and non-local energy transfers are clearly identified.

  6. Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model

    Energy Technology Data Exchange (ETDEWEB)

    Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)

    2016-04-15

    The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)

  7. Continuum shell-model study of 16O and 40Ca

    International Nuclear Information System (INIS)

    Heil, V.; Stock, W.

    1976-06-01

    Continuum shell-model calculations of the E1 and E2 strengths in 16 O and 40 Ca are presented. A consistent microscopic description of both the giant resonances and isospin forbidden E1- transitions between bound states can be achieved through 1) a careful choice of the single-particle potential, 2) the use of a finite-range residual interaction (including the Coulomb particle-hole force), and 3) the removal of spurious states. The results obtained within the separation expansion approximation of Birkholz are in reasonable agreement with measured photonucleon angular distributions and formfactors for electroexcitation. The influence of the continuum on the isospin mixing in bound states is found to be very strong. (orig.) [de

  8. The contribution of the expanding shell test to the modeling of elastoplaticity at high strain rates

    International Nuclear Information System (INIS)

    Llorca, Fabrice; Buy, Francois

    2002-01-01

    The expanding shell test allows to load a material in the domain of high strain levels while strain rate is about 104s-1. This test submits an hemisphere to a radial expanding free flight, using a pyrotechnic device. The experiment (experimental apparatus, measurements...) is described with the difficulties encountered for the interpretation of the experimental data. Under some assumptions, the numerical transformation of radial velocities gives indications about the evolution of the strain, stress, strain rate and temperature rise, this last one being related to plastic work. We show how it is possible to associate both analytical and numerical approaches. Numerical simulation of the test is presented in a companion paper (see [Buy01]). Results obtained for copper, tantalum and TA6V4 are presented. The contribution of this test to the modeling of elastoplastic behavior is discussed and further works are proposed

  9. Time-dependent shell-model theory of dissipative heavy-ion collisions

    International Nuclear Information System (INIS)

    Ayik, S.; Noerenberg, W.

    1982-01-01

    A transport theory is formulated within a time-dependent shell-model approach. Time averaging of the equations for macroscopic quantities lead to irreversibility and justifies weak-coupling limit and Markov approximation for the (energy-conserving) one- and two-body collision terms. Two coupled equations for the occupation probabilities of dynamical single-particle states and for the collective variable are derived and explicit formulas for transition rates, dynamical forces, mass parameters and friction coefficients are given. The applicability of the formulation in terms of characteristic quantities of nuclear systems is considered in detail and some peculiarities due to memory effects in the initial equilibration process of heavy-ion collisions are discussed. (orig.)

  10. Off-shell dynamics of the O(3) NLS model beyond Monte Carlo and perturbation theory

    International Nuclear Information System (INIS)

    Balog, J.; Niedermaier, M.

    1997-01-01

    The off-shell dynamics of the O(3) non-linear sigma model is probed in terms of spectral densities and two-point functions by means of the form factor approach. The exact form factors of the spin field, Noether current, EM tensor and the topological charge density are computed up to six particles. The corresponding n≤6 particle spectral densities are used to compute the two-point functions, and are argued to deviate at most a few per mille from the exact answer in the entire energy range below 10 3 in units of the mass gap. To cover yet higher energies we propose an extrapolation scheme to arbitrary particle numbers based on a novel scaling hypothesis for the spectral densities. It yields candidate results for the exact two-point functions at all energy scales and allows us to exactly determine the values of two, previously unknown, non-perturbative constants. (orig.)

  11. Seniority structure of the cranked shell model wave function and the pairing phase transition

    International Nuclear Information System (INIS)

    Wu, C.S.; Zeng, J.Y.; Center of Theoretical Physics, China Center of Advanced Science and Technology

    1989-01-01

    The accurate solutions to the low-lying eigenstates of the cranked shell model Hamiltonian are obtained by the particle-number-conserving treatment, in which a many-particle configuration truncation is adopted instead of the conventional single-particle level truncation. The variation of the seniority structures of low-lying eigenstates with rotational frequency ω is analyzed. The gap parameter of the yrast band decreases with ω very slowly, though the seniority structure has undergone a great change. It is suggested to use the seniority structure to indicate the possible pairing phase transition from a superconducting state to a normal state. The important blocking effects on the low-lying eigenstates are discussed

  12. Identification of shell-model states in $^{135}$Sb populated via $\\beta^{-}$ decay of $^{135}$Sn

    CERN Document Server

    Shergur, J; Brown, B A; Cederkäll, J; Dillmann, I; Fraile-Prieto, L M; Hoff, P; Joinet, A; Köster, U; Kratz, K L; Pfeiffer, B; Walters, W B; Wöhr, A

    2005-01-01

    The $\\beta$- decay of $^{135}$Sn was studied at CERN/ISOLDE using a resonance ionization laser ion source and mass separator to achieve elemental and mass selectivity, respectively. $\\gamma$-ray singles and $\\gamma\\gamma$ coincidence spectra were collected as a function of time with the laser on and with the laser off. These data were used to establish the positions of new levels in $^{135}$Sb, including new low-spin states at 440 and 798 keV, which are given tentative spin and parity assignments of 3/2$^{+}$ and 9/2$^{+}$, respectively. The observed levels of $^{135}$Sb are compared with shell-model calculations using different single-particle energies and different interactions.

  13. Radiative capture reactions and spectroscopy of multipolar anions in the framework of Gamow Shell Model

    International Nuclear Information System (INIS)

    Fossez, Kevin

    2014-01-01

    Small open quantum systems, whose properties are profoundly affected by the environment of continuum states, are intensely studied in various fields of Physics: nuclear physics, atomic and molecular physics, quantum optics, etc. These different many-body systems, in spite of their specific features, have generic properties which are common to all weakly bound or unbound systems close to the threshold. Coupling to the continuum is essential to describe the low-energy nuclear reactions of astrophysical interest, the formation of halo states in nuclei, atomic clusters and dipolar anions, or the near-threshold two neutron and alpha particle correlations (clustering). Recently, the open quantum system extension of the nuclear shell model, the Gamow shell model (GSM), based on the Berggren ensemble, has been applied successfully for the description of resonant states spectra in atomic nuclei. The coupled-channel formulation of the GSM (GSM-CC) allows to describe various low-energy nuclear reactions. In this work, the GSM-CC is formulated and applied for the description of proton/neutron radiative capture reactions of astrophysical interest, such as: 17 F(p, γ) 18 Ne, 7 Be(p, γ) 8 B and 7 Li(n, γ) 8 Li. Moreover, for the first time, the GSM has been applied in atomic physics for the description of spectra of dipolar anions. Systematic investigation of the hydrogen cyanide dipolar anion (HCN - ) allowed to identify the collective bands of states both in the strong coupling regime, for weakly bound halo states, and in the weak coupling regime above the dissociation threshold. In the strong coupling regime, K J = 0 anion a rotational band has been found. Above the threshold, K J quantum number is not conserved. Resonances in this regime form rotational bands according to the angular momentum of the rotating molecule, whereas the band head energies and the lifetimes depend predominantly on the external electron wave function. (author) [fr

  14. Scission-point model of nuclear fission based on deformed-shell effects

    International Nuclear Information System (INIS)

    Wilkins, B.D.; Steinberg, E.P.; Chasman, R.R.

    1976-01-01

    A static model of nuclear fission is proposed based on the assumption of statistical equilibrium among collective degrees of freedom at the scission point. The relative probabilities of formation of complementary fission fragment pairs are determined from the relative potential energies of a system of two nearly touching, coaxial spheroids with quadrupole deformations. The total potential energy of the system at the scission point is calculated as the sum of liquid-drop and shell- and pairing-correction terms for each spheroid, and Coulomb and nuclear potential terms describing the interaction between them. The fissioning system at the scission point is characterized by three parameters: the distance between the tips of the spheroids (d), the intrinsic excitation energy of the fragments (tau/sub int/), and a collective temperature (T/sub coll/). No attempt is made to adjust these parameters to give optimum fits to experimental data, but rather, a single choice of values for d, tau/sub int/, and T/sub coll/ is used in the calculations for all fissioning systems. The general trends of the distributions of mass, nuclear charge, and kinetic energy in the fission of a wide range of nuclides from Po to Fm are well reproduced in the calculations. The major influence of the deformed-shell corrections for neutrons is indicated and provides a convenient framework for the interpretation of observed trends in the data and for the prediction of new results. The scission-point configurations derived from the model provide an interpretation of the ''saw-tooth'' neutron emission curve as well as previously unexplained observations on the variation of TKE for isotopes of U, Pu, Cm, and Cf; structure in the width of total kinetic energy release as a function of fragment mass ratio; and a difference in threshold energies for symmetric and asymmetric mass splits in the fission of Ra and Ac isotopes

  15. A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

    Energy Technology Data Exchange (ETDEWEB)

    Wiengarten, T.; Fichtner, H.; Kleimann, J.; Scherer, K. [Institut für Theoretische Physik IV, Ruhr-Universität Bochum (Germany); Oughton, S. [Department of Mathematics, University of Waikato, Hamilton 3240 (New Zealand); Engelbrecht, N. E. [Center for Space Research, North-West University, Potchefstroom 2520 (South Africa)

    2016-12-10

    We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results from the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.

  16. A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

    International Nuclear Information System (INIS)

    Wiengarten, T.; Fichtner, H.; Kleimann, J.; Scherer, K.; Oughton, S.; Engelbrecht, N. E.

    2016-01-01

    We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results from the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.

  17. Application of dimensional analysis to the study of shells subject to external pressure and to the use of models

    International Nuclear Information System (INIS)

    Lefrancois, A.

    1976-01-01

    The method of dimensional analysis is applied to the evaluation of deformation, stress, and ideal buckling strength (which is independent of the values of the elastic range), of shells subject to external pressure. The relations obtained are verified in two examples: a cylindrical ring and a tube with free ends and almost circular cross-section. Further, it is shown how and to what extent the results obtained from model tests can be used to predict the behaviour of geometrically similar shells which are made of the same material, or even of a different material. (Author) [fr

  18. EM Transition Sum Rules Within the Framework of sdg Proton-Neutron Interacting Boson Model, Nuclear Pair Shell Model and Fermion Dynamical Symmetry Model

    Science.gov (United States)

    Zhao, Yumin

    1997-07-01

    By the techniques of the Wick theorem for coupled clusters, the no-energy-weighted electromagnetic sum-rule calculations are presented in the sdg neutron-proton interacting boson model, the nuclear pair shell model and the fermion-dynamical symmetry model. The project supported by Development Project Foundation of China, National Natural Science Foundation of China, Doctoral Education Fund of National Education Committee, Fundamental Research Fund of Southeast University

  19. A model for acoustic vaporization dynamics of a bubble/droplet system encapsulated within a hyperelastic shell.

    Science.gov (United States)

    Lacour, Thomas; Guédra, Matthieu; Valier-Brasier, Tony; Coulouvrat, François

    2018-01-01

    Nanodroplets have great, promising medical applications such as contrast imaging, embolotherapy, or targeted drug delivery. Their functions can be mechanically activated by means of focused ultrasound inducing a phase change of the inner liquid known as the acoustic droplet vaporization (ADV) process. In this context, a four-phases (vapor + liquid + shell + surrounding environment) model of ADV is proposed. Attention is especially devoted to the mechanical properties of the encapsulating shell, incorporating the well-known strain-softening behavior of Mooney-Rivlin material adapted to very large deformations of soft, nearly incompressible materials. Various responses to ultrasound excitation are illustrated, depending on linear and nonlinear mechanical shell properties and acoustical excitation parameters. Different classes of ADV outcomes are exhibited, and a relevant threshold ensuring complete vaporization of the inner liquid layer is defined. The dependence of this threshold with acoustical, geometrical, and mechanical parameters is also provided.

  20. Radiative capture reaction {sup 7}Be(p,{gamma}){sup 8}B in the continuum shell model

    Energy Technology Data Exchange (ETDEWEB)

    Bennaceur, K; Ploszajczak, M [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); Nowacki, F [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); [Lab. de Physique Theorique Strasbourg, Strasbourg (France); Okolowicz, J [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); [Inst. of Nuclear Physics, Krakow (Poland)

    1998-06-01

    We present here the first application of realistic shell model (SM) including coupling between many-particle (quasi-)bound states and the continuum of one-particle scattering states to the calculation of the total capture cross section and the astrophysical factor in the reaction {sup 7}Be(p,{gamma}){sup 8}B. (orig.)

  1. Core/shell CdS/ZnS nanoparticles: Molecular modelling and characterization by photocatalytic decomposition of Methylene Blue

    Czech Academy of Sciences Publication Activity Database

    Praus, P.; Svoboda, L.; Tokarský, J.; Hospodková, Alice; Klemm, V.

    2014-01-01

    Roč. 292, Feb (2014), s. 813-822 ISSN 0169-4332 Institutional support: RVO:68378271 Keywords : core/shell nanoparticles * CdS/ZnS * molecular modelling * electron tunnelling * photocatalysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.711, year: 2014

  2. Development of two mix model postprocessors for the investigation of shell mix in indirect drive implosion cores

    International Nuclear Information System (INIS)

    Welser-Sherrill, L.; Mancini, R. C.; Haynes, D. A.; Haan, S. W.; Koch, J. A.; Izumi, N.; Tommasini, R.; Golovkin, I. E.; MacFarlane, J. J.; Radha, P. B.; Delettrez, J. A.; Regan, S. P.; Smalyuk, V. A.

    2007-01-01

    The presence of shell mix in inertial confinement fusion implosion cores is an important characteristic. Mixing in this experimental regime is primarily due to hydrodynamic instabilities, such as Rayleigh-Taylor and Richtmyer-Meshkov, which can affect implosion dynamics. Two independent theoretical mix models, Youngs' model and the Haan saturation model, were used to estimate the level of Rayleigh-Taylor mixing in a series of indirect drive experiments. The models were used to predict the radial width of the region containing mixed fuel and shell materials. The results for Rayleigh-Taylor mixing provided by Youngs' model are considered to be a lower bound for the mix width, while those generated by Haan's model incorporate more experimental characteristics and consequently have larger mix widths. These results are compared with an independent experimental analysis, which infers a larger mix width based on all instabilities and effects captured in the experimental data

  3. Development of surrogate models using artificial neural network for building shell energy labelling

    International Nuclear Information System (INIS)

    Melo, A.P.; Cóstola, D.; Lamberts, R.; Hensen, J.L.M.

    2014-01-01

    Surrogate models are an important part of building energy labelling programs, but these models still present low accuracy, particularly in cooling-dominated climates. The objective of this study was to evaluate the feasibility of using an artificial neural network (ANN) to improve the accuracy of surrogate models for labelling purposes. An ANN was applied to model the building stock of a city in Brazil, based on the results of extensive simulations using the high-resolution building energy simulation program EnergyPlus. Sensitivity and uncertainty analyses were carried out to evaluate the behaviour of the ANN model, and the variations in the best and worst performance for several typologies were analysed in relation to variations in the input parameters and building characteristics. The results obtained indicate that an ANN can represent the interaction between input and output data for a vast and diverse building stock. Sensitivity analysis showed that no single input parameter can be identified as the main factor responsible for the building energy performance. The uncertainty associated with several parameters plays a major role in assessing building energy performance, together with the facade area and the shell-to-floor ratio. The results of this study may have a profound impact as ANNs could be applied in the future to define regulations in many countries, with positive effects on optimizing the energy consumption. - Highlights: • We model several typologies which have variation in input parameters. • We evaluate the accuracy of surrogate models for labelling purposes. • ANN is applied to model the building stock. • Uncertainty in building plays a major role in the building energy performance. • Results show that ANN could help to develop building energy labelling systems

  4. Metal cluster fission: jellium model and Molecular dynamics simulations

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia

    2004-01-01

    Fission of doubly charged sodium clusters is studied using the open-shell two-center deformed jellium model approximation and it ab initio molecular dynamic approach accounting for all electrons in the system. Results of calculations of fission reactions Na_10^2+ --> Na_7^+ + Na_3^+ and Na_18...

  5. Finite element modeling of shell shape in the freshwater turtle Pseudemys concinna reveals a trade-off between mechanical strength and hydrodynamic efficiency.

    Science.gov (United States)

    Rivera, Gabriel; Stayton, C Tristan

    2011-10-01

    Aquatic species can experience different selective pressures on morphology in different flow regimes. Species inhabiting lotic regimes often adapt to these conditions by evolving low-drag (i.e., streamlined) morphologies that reduce the likelihood of dislodgment or displacement. However, hydrodynamic factors are not the only selective pressures influencing organismal morphology and shapes well suited to flow conditions may compromise performance in other roles. We investigated the possibility of morphological trade-offs in the turtle Pseudemys concinna. Individuals living in lotic environments have flatter, more streamlined shells than those living in lentic environments; however, this flatter shape may also make the shells less capable of resisting predator-induced loads. We tested the idea that "lotic" shell shapes are weaker than "lentic" shell shapes, concomitantly examining effects of sex. Geometric morphometric data were used to transform an existing finite element shell model into a series of models corresponding to the shapes of individual turtles. Models were assigned identical material properties and loaded under identical conditions, and the stresses produced by a series of eight loads were extracted to describe the strength of the shells. "Lotic" shell shapes produced significantly higher stresses than "lentic" shell shapes, indicating that the former is weaker than the latter. Females had significantly stronger shell shapes than males, although these differences were less consistent than differences between flow regimes. We conclude that, despite the potential for many-to-one mapping of shell shape onto strength, P. concinna experiences a trade-off in shell shape between hydrodynamic and mechanical performance. This trade-off may be evident in many other turtle species or any other aquatic species that also depend on a shell for defense. However, evolution of body size may provide an avenue of escape from this trade-off in some cases, as changes in

  6. Simulation of the microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys by atomic kinetic monte Carlo model based on ab initio data

    International Nuclear Information System (INIS)

    Vincent, E.; Domain, C.; Vincent, E.; Becquart, C.S.

    2008-01-01

    Full text of publication follows. The embrittlement and the hardening of pressure vessel steels under radiation has been correlated with the presence solutes such as Cu, Ni, Mn and Si. Indeed it has been observed that under irradiation, these solutes tend to gather to form more or less dilute clusters. The interactions of these solutes with radiation induced point defects thus need to be characterised properly in order to understand the elementary mechanisms behind the formation of these clusters. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects (vacancies as well as interstitials) with solute atoms in dilute FeX alloys (X Cu, Mn, Ni or Si) in order to build a database used to parameterize an atomic kinetic Monte Carlo model. The model has been applied to simulate thermal ageing as well as irradiation conditions in dilute Fe-CuNiMnSi alloys. Results obtained with this model will be presented. (authors)

  7. Ab Initio Predictions of Structures and Densities of Energetic Solids

    National Research Council Canada - National Science Library

    Rice, Betsy M; Sorescu, Dan C

    2004-01-01

    We have applied a powerful simulation methodology known as ab initio crystal prediction to assess the ability of a generalized model of CHNO intermolecular interactions to predict accurately crystal...

  8. Shell-model results in fp and fpg9/2 spaces for 61,63,65Co isotopes

    International Nuclear Information System (INIS)

    Srivastava, P. C.; Kota, V. K. B.

    2011-01-01

    Low-lying spectra and several high-spin states of odd-even 61,63,65 Co isotopes are calculated in two different shell-model spaces. First set of calculations have been carried out in fp-shell valence space (full fp space for 63,65 Co and a truncated one for 61 Co) using two recently derived fp-shell interactions, namely GXPF1A and KB3G, with 40 Ca as core. Similarly, the second set of calculations have been performed in fpg 9/2 valence space using an fpg effective interaction due to Sorlin et al., with 48 Ca as core and imposing a truncation. It is seen that the results of GXPF1A and KB3G are reasonable for 61,63 Co. For 65 Co, shell-model results show that the fpg interaction adopted in the study is inadequate and also points out that it is necessary to include orbitals higher than 1g 9/2 for neutron-rich Co isotopes.

  9. Three-fluid MHD-model of a current shell in Z-pinch

    International Nuclear Information System (INIS)

    Bazdenkov, S.V.; Vikhrev, V.V.

    1975-01-01

    Formation and motion of the current shell in a power pulsed discharge (Z-pinch) are discussed. One-dimmensional nonstationary problem about a discharge in deuterium is solved in the three-liquid magnetohydrodynamic approximation with regard for gas ionization and motion of neutral atoms. It is shown that after the shell removal there remains a large quantity of an ionized gas near an isolating chamber wall. The quantity is sufficient that a secondary breakdown may take place in the ionized gas. The moving current shell has a double structure, i.e. a current ''piston'' and a current layer in the shock wave front

  10. The fractal dimension of cell membrane correlates with its capacitance: A new fractal single-shell model

    Science.gov (United States)

    Wang, Xujing; Becker, Frederick F.; Gascoyne, Peter R. C.

    2010-01-01

    The scale-invariant property of the cytoplasmic membrane of biological cells is examined by applying the Minkowski–Bouligand method to digitized scanning electron microscopy images of the cell surface. The membrane is found to exhibit fractal behavior, and the derived fractal dimension gives a good description of its morphological complexity. Furthermore, we found that this fractal dimension correlates well with the specific membrane dielectric capacitance derived from the electrorotation measurements. Based on these findings, we propose a new fractal single-shell model to describe the dielectrics of mammalian cells, and compare it with the conventional single-shell model (SSM). We found that while both models fit with experimental data well, the new model is able to eliminate the discrepancy between the measured dielectric property of cells and that predicted by the SSM. PMID:21198103

  11. Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry.

    Science.gov (United States)

    Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu

    2017-07-28

    Conical intersections are now firmly established to be the key features in the excited electronic state processes of polyatomic energetic molecules. In the present work, we have explored conical intersection-mediated nonadiabatic chemical dynamics of a simple analogue nitramine molecule, dimethylnitramine (DMNA, containing one N-NO 2 energetic group), and its complex with an iron atom (DMNA-Fe). For this task, we have used the ab initio multiple spawning (AIMS) dynamics simulation at the state averaged-complete active space self-consistent field(8,5)/6-31G(d) level of theory. We have found that DMNA relaxes back to the ground (S 0 ) state following electronic excitation to the S 1 excited state [which is an (n,π*) excited state] with a time constant of approximately 40 fs. This AIMS result is in very good agreement with the previous surface hopping-result and femtosecond laser spectroscopy result. DMNA does not dissociate during this fast internal conversion from the S 1 to the S 0 state. DMNA-Fe also undergoes extremely fast relaxation from the upper S 1 state to the S 0 state; however, this relaxation pathway is dissociative in nature. DMNA-Fe undergoes initial Fe-O, N-O, and N-N bond dissociations during relaxation from the upper S 1 state to the ground S 0 state through the respective conical intersection. The AIMS simulation reveals the branching ratio of these three channels as N-N:Fe-O:N-O = 6:3:1 (based on 100 independent simulations). Furthermore, the AIMS simulation reveals that the Fe-O bond dissociation channel exhibits the fastest (time constant 24 fs) relaxation, while the N-N bond dissociation pathway features the slowest (time constant 128 fs) relaxation. An intermediate time constant (30 fs) is found for the N-O bond dissociation channel. This is the first nonadiabatic chemical dynamics study of metal-contained energetic molecules through conical intersections.

  12. Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry

    Science.gov (United States)

    Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu

    2017-07-01

    Conical intersections are now firmly established to be the key features in the excited electronic state processes of polyatomic energetic molecules. In the present work, we have explored conical intersection-mediated nonadiabatic chemical dynamics of a simple analogue nitramine molecule, dimethylnitramine (DMNA, containing one N-NO2 energetic group), and its complex with an iron atom (DMNA-Fe). For this task, we have used the ab initio multiple spawning (AIMS) dynamics simulation at the state averaged-complete active space self-consistent field(8,5)/6-31G(d) level of theory. We have found that DMNA relaxes back to the ground (S0) state following electronic excitation to the S1 excited state [which is an (n,π*) excited state] with a time constant of approximately 40 fs. This AIMS result is in very good agreement with the previous surface hopping-result and femtosecond laser spectroscopy result. DMNA does not dissociate during this fast internal conversion from the S1 to the S0 state. DMNA-Fe also undergoes extremely fast relaxation from the upper S1 state to the S0 state; however, this relaxation pathway is dissociative in nature. DMNA-Fe undergoes initial Fe-O, N-O, and N-N bond dissociations during relaxation from the upper S1 state to the ground S0 state through the respective conical intersection. The AIMS simulation reveals the branching ratio of these three channels as N-N:Fe-O:N-O = 6:3:1 (based on 100 independent simulations). Furthermore, the AIMS simulation reveals that the Fe-O bond dissociation channel exhibits the fastest (time constant 24 fs) relaxation, while the N-N bond dissociation pathway features the slowest (time constant 128 fs) relaxation. An intermediate time constant (30 fs) is found for the N-O bond dissociation channel. This is the first nonadiabatic chemical dynamics study of metal-contained energetic molecules through conical intersections.

  13. Collapse of the random-phase approximation: Examples and counter-examples from the shell model

    International Nuclear Information System (INIS)

    Johnson, Calvin W.; Stetcu, Ionel

    2009-01-01

    The Hartree-Fock approximation to the many-fermion problem can break exact symmetries, and in some cases by changing a parameter in the interaction one can drive the Hartree-Fock minimum from a symmetry-breaking state to a symmetry-conserving state (also referred to as a 'phase transition' in the literature). The order of the transition is important when one applies the random-phase approximation (RPA) to the of the Hartree-Fock wave function: if first order, RPA is stable through the transition, but if second-order, then the RPA amplitudes become large and lead to unphysical results. The latter is known as 'collapse' of the RPA. While the difference between first- and second-order transitions in the RPA was first pointed out by Thouless, we present for the first time nontrivial examples of both first- and second-order transitions in a uniform model, the interacting shell-model, where we can compare to exact numerical results.

  14. Shell model study of high spin states in the N=50 nucleus 93Tc

    International Nuclear Information System (INIS)

    Ghugre, S.S.; Patel, S.B.; Bhowmik, R.K.

    1994-01-01

    High spin states in the N=50 nucleus 93 Tc were reinvestigated by using the reaction 64 Zn ( 35 Cl, 4p 2n) at a beam energy of 140 MeV. This was done particularly with a view to observe any γ rays upto 2.7 MeV which may have been missed in our earlier study where the experimental conditions were set to observe γ rays upto 2 MeV. We found four new γ rays of energy: 2484, 2164, 2130 and 69 keV. We have placed these γ rays in the level scheme and it now gets extended to 49/2 - . Though there is no substantial change in the level scheme, placing the γ rays in the level scheme has resulted into two important conclusions: (1) We have performed shell model calculations for 93 Tc nucleus within a model space which encompasses an enlarged proton configuration and allows for the excitation of the neutron across the N=50 core. The excitation of a single neutron across the N=50 core satisfactorily explains the new level scheme. (2) The energy of the 17/2 - isomeric state is now unambiguously placed at 2185 keV. (orig.)

  15. Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

    Science.gov (United States)

    Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

    2018-04-05

    Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

  16. Neotectonics of Asia: Thin-shell finite-element models with faults

    Science.gov (United States)

    Kong, Xianghong; Bird, Peter

    1994-01-01

    As India pushed into and beneath the south margin of Asia in Cenozoic time, it added a great volume of crust, which may have been (1) emplaced locally beneath Tibet, (2) distributed as regional crustal thickening of Asia, (3) converted to mantle eclogite by high-pressure metamorphism, or (4) extruded eastward to increase the area of Asia. The amount of eastward extrusion is especially controversial: plane-stress computer models of finite strain in a continuum lithosphere show minimal escape, while laboratory and theoretical plane-strain models of finite strain in a faulted lithosphere show escape as the dominant mode. We suggest computing the present (or neo)tectonics by use of the known fault network and available data on fault activity, geodesy, and stress to select the best model. We apply a new thin-shell method which can represent a faulted lithosphere of realistic rheology on a sphere, and provided predictions of present velocities, fault slip rates, and stresses for various trial rheologies and boundary conditions. To minimize artificial boundaries, the models include all of Asia east of 40 deg E and span 100 deg on the globe. The primary unknowns are the friction coefficient of faults within Asia and the amounts of shear traction applied to Asia in the Himalayan and oceanic subduction zones at its margins. Data on Quaternary fault activity prove to be most useful in rating the models. Best results are obtained with a very low fault friction of 0.085. This major heterogeneity shows that unfaulted continum models cannot be expected to give accurate simulations of the orogeny. But, even with such weak faults, only a fraction of the internal deformation is expressed as fault slip; this means that rigid microplate models cannot represent the kinematics either. A universal feature of the better models is that eastern China and southeast Asia flow rapidly eastward with respect to Siberia. The rate of escape is very sensitive to the level of shear traction in the

  17. Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40Ca; A shell model challenge

    International Nuclear Information System (INIS)

    Caurier, E.; Nowacki, F.; Menendez, J.; Poves, A.

    2007-02-01

    Large scale shell model calculations, with dimensions reaching 10 9 , are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0 + states of 40 Ca at 3.35 MeV and 5.21 MeV respectively. A valence space comprising two major oscillator shells, sd and pf, can accommodate most of the relevant degrees of freedom of this problem. The ND band is dominated by configurations with four particles promoted to the pf-shell (4p-4h in short). The SD band by 8p-8h configurations. The ground state of 40 Ca is strongly correlated, but the closed shell still amounts to 65%. The energies of the bands are very well reproduced by the calculations. The out-band transitions connecting the SD band with other states are very small and depend on the details of the mixing among the different np-nh configurations, in spite of that, the calculation describes them reasonably. For the in-band transition probabilities along the SD band, we predict a fairly constant transition quadrupole moment Q 0 (t) ∼ 70 e fm 2 up to J=10, that decreases toward the higher spins. We submit also that the J=8 states of the deformed and superdeformed band are maximally mixed. (authors)

  18. Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40Ca: A shell-model challenge

    International Nuclear Information System (INIS)

    Caurier, E.; Nowacki, F.; Menendez, J.; Poves, A.

    2007-01-01

    Large-scale shell-model calculations, with dimensions reaching 10 9 , are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0 + states of 40 Ca at 3.35 and 5.21 MeV, respectively. A valence space comprising two major oscillator shells, sd and pf, can accommodate most of the relevant degrees of freedom of this problem. The ND band is dominated by configurations with four particles promoted to the pf shell (4p-4h in short). The SD band by 8p-8h configurations. The ground state of 40 Ca is strongly correlated, but the closed shell still amounts to 65%. The energies of the bands are very well reproduced by the calculations. The out-band transitions connecting the SD band with other states are very small and depend on the details of the mixing among the different np-nh configurations; in spite of that, the calculation describes them reasonably. For the in-band transition probabilities along the SD band, we predict a fairly constant transition quadrupole moment Q 0 (t)∼170 e fm 2 up to J=10 that decreases toward the higher spins. We submit also that the J=8 states of the deformed and superdeformed bands are maximally mixed

  19. Shell model calculations for levels and transition rates in 204Pb and 206Pb

    International Nuclear Information System (INIS)

    Wang, D.; McEllistrem, M.T.

    1990-01-01

    Level energies and decay rates of both negative and positive parity levels of 206,204 Pb have been calculated through mixed-configuration shell model calculations using the modified surface delta interaction (MSDI), the Schiffer-True central interaction, and another two-body interaction. These calculations were all carried out with a full six-orbit neutron hole space. The predicted low-lying levels with the MSDI are in excellent agreement with experiments, accounting for the energies, spins, and parities of essentially all levels below 3 MeV excitation energy except known particle-hole collective excitations in both nuclei. Almost all calculated E2 and M1 transition rates are consistent with measured branching ratios for γ-ray decay of excited levels. The comparison of the observed and calculated levels demonstrates the important role played by the neutron-hole i 13/2 configuration in the levels of 204 Pb and 206 Pb, and interprets an apparent discrepancy over the character and energy spacings of 0 + levels in 204 Pb

  20. IBM parameters derived from realistic shell-model Hamiltonian via Hn-cooling method

    International Nuclear Information System (INIS)

    Nakada, Hitoshi

    1997-01-01

    There is a certain influence of non-collective degrees-of-freedom even in lowest-lying states of medium-heavy nuclei. This influence seems to be significant for some of the IBM parameters. In order to take it into account, several renormalization approaches have been applied. It has been shown in the previous studies that the influence of the G-pairs is important, but does not fully account for the fitted values. The influence of the non-collective components may be more serious when we take a realistic effective nucleonic interaction. To incorporate this influence into the IBM parameters, we employ the recently developed H n -cooling method. This method is applied to renormalize the wave functions of the states consisting of the SD-pairs, for the Cr-Fe nuclei. On this ground, the IBM Hamiltonian and transition operators are derived from corresponding realistic shell-model operators, for the Cr-Fe nuclei. Together with some features of the realistic interaction, the effects of the non-SD degrees-of-freedom are presented. (author)

  1. Mass loss from OH/IR stars - Models for the infrared emission of circumstellar dust shells

    Science.gov (United States)

    Justtanont, K.; Tielens, A. G. G. M.

    1992-01-01

    The IR emission of a sample of 24 OH/IR stars is modeled, and the properties of circumstellar dust and mass-loss rate of the central star are derived. It is shown that for some sources the observations of the far-IR emission is well fitted with a lambda exp -1 law, while some have a steeper index of 1.5. For a few sources, the presence of circumstellar ice grains is inferred from detailed studies of the observed 10-micron feature. Dust mass-loss rates are determined from detailed studies for all the stars in this sample. They range from 6.0 x 10 exp -10 solar mass/yr for an optically visible Mira to 2.2 x 10 exp -6 solar mass/yr for a heavily obscured OH/IR star. These dust mass-loss rates are compared to those calculated from IRAS photometry using 12-, 25-, and 60-micron fluxes. The dust mass-loss rates are also compared to gas mass-loss rates determined from OH and CO observations. For stars with tenuous shells, a dust-to-gas ratio of 0.001 is obtained.

  2. Shell model with several particles in the continuum: application to the two-proton decay

    International Nuclear Information System (INIS)

    Rotureau, J.

    2005-02-01

    The recent experimental results concerning nuclei at the limit of stability close to the drip-lines and in particular the two-proton emitters require a development of new methodologies to reliably calculate and understand properties of those exotic physical systems. In this work we have extended the Shell Model Embedded in the Continuum (SMEC) in order to describe the coupling with two particles in the scattering continuum. We have obtained a microscopic description of the two-proton emission that takes into account the antisymmetrization of the total wavefunction, the configuration mixing and the three-body asymptotics. We have studied the decay of the 1 2 - state in 18 Ne in two limiting cases: (i) a sequential emission of two protons through the correlated continuum of 17 F and (ii) emission of 2 He cluster that disintegrates because of the final state interaction (diproton emission). Independently of the choice of the effective interaction we have observed that the two-proton emission of the 1 2 - in 18 Ne is mainly a sequential process; the ratio between the widths of the diproton emission and the sequential decay does not exceed 8% in any case. (author)

  3. Spectroscopy of 96-98Ru and neighboring nuclei: shell model calculations and lifetime measurements

    International Nuclear Information System (INIS)

    Kharraja, B.; Garg, U.; Ghugre, S.S.

    1997-01-01

    High Spin states in 94,95 Mo, 94-96 Tc, 96-98 Ru and 97,98 Rh were populated via the 65 Cu( 36 S,xpyn) reactions at 142 MeV. Level schemes of these nuclei have been extended up to a spin of J ∼ 20ℎ and an excitation energy of E x ∼12 -14 MeV. Information on the high spin structure for 96 Tc and 98 Rh has been obtained for the first time. Spherical shell model calculations have been performed and compared with the experimental excitation energies. The level structures of the N=51, 52 isotones exhibit single-particle nature even at the highest spins and excitation energies. A fragmentation of intensity into several branches after breaking of the N = 50 core has been observed. There are indications for the onset of collectivity around neutron number N = 53 in this mass region. A sequence of E2 transitions, reminiscent of vibrational degree of freedom, were observed in 98 Ru at spins just above the observed N = 50 core breaking. RDM lifetime measurements have been performed to ascertain the intrinsic structures of these level sequences. (author)

  4. Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

    Directory of Open Access Journals (Sweden)

    Peng Xu

    2018-04-01

    Full Text Available The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the different excitation types for electron-donor-acceptor systems, including the singlet charge transfer (CT, local excitations, and triplet excited states, several ab initio and density functional theory (DFT methods for excited-state calculations were evaluated based upon the selected model system of benzene-tetracyanoethylene (B-TCNE complexes. On the basis of benchmark calculations of the equation-of-motion coupled-cluster with single and double excitations method, the arithmetic mean of the absolute errors and standard errors of the electronic excitation energies for the different computational methods suggest that the M11 functional in DFT is superior to the other tested DFT functionals, and time-dependent DFT (TDDFT with the Tamm–Dancoff approximation improves the accuracy of the calculated excitation energies relative to that of the full TDDFT. The performance of the M11 functional underlines the importance of kinetic energy density, spin-density gradient, and range separation in the development of novel DFT functionals. According to the TDDFT results, the performances of the different TDDFT methods on the CT properties of the B-TCNE complexes were also analyzed.

  5. Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films

    International Nuclear Information System (INIS)

    Hostert, C; Music, D; Schneider, J M; Bednarcik, J; Keckes, J; Kapaklis, V; Hjörvarsson, B

    2011-01-01

    Density, elastic modulus and the pair distribution function of Co-Fe-Ta-B metallic glasses were obtained by ab initio molecular dynamics simulations and measured for sputtered thin films using x-ray reflectivity, nanoindentation and x-ray diffraction using high energy photons. The computationally obtained density of 8.19 g cm -3 for Co 43 Fe 20 Ta 5.5 B 31.5 and 8.42 g cm -3 for Co 45.5 Fe 24 Ta 6 B 24.5 , as well as the Young’s moduli of 273 and 251 GPa, respectively, are consistent with our experiments and literature data. These data, together with the good agreement between the theoretical and the experimental pair distribution functions, indicate that the model established here is useful to describe the density, elasticity and short range order of Co-Fe-Ta-B metallic glass thin films. Irrespective of the investigated variation in chemical composition, (Co, Fe)-B cluster formation and Co-Fe interactions are identified by density-of-states analysis. Strong bonds within the structural units and between the metallic species may give rise to the comparatively large stiffness. (paper)

  6. Signatures of attosecond electronic–nuclear dynamics in the one-photon ionization of molecular hydrogen: analytical model versus ab initio calculations

    International Nuclear Information System (INIS)

    Medišauskas, Lukas; Ivanov, Misha Yu; Morales, Felipe; Plimak, Lev; Smirnova, Olga; Palacios, Alicia; González-Castrillo, Alberto; Martín, Fernando

    2015-01-01

    We present an analytical model based on the time-dependent WKB approximation to reproduce the photoionization spectra of an H 2 molecule in the autoionization region. We explore the nondissociative channel, which is the major contribution after one-photon absorption, and we focus on the features arising in the energy differential spectra due to the interference between the direct and the autoionization pathways. These features depend on both the timescale of the electronic decay of the autoionizing state and the time evolution of the vibrational wavepacket created in this state. With full ab initio calculations and with a one-dimensional approach that only takes into account the nuclear wavepacket associated to the few relevant electronic states we compare the ground state, the autoionizing state, and the background continuum electronic states. Finally, we illustrate how these features transform from molecular-like to atomic-like by increasing the mass of the system, thus making the electronic decay time shorter than the nuclear wavepacket motion associated with the resonant state. In other words, autoionization then occurs faster than the molecular dissociation into neutrals. (paper)

  7. Microscopic calculation of level densities: the shell model Monte Carlo approach

    International Nuclear Information System (INIS)

    Alhassid, Yoram

    2012-01-01

    The shell model Monte Carlo (SMMC) approach provides a powerful technique for the microscopic calculation of level densities in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We discuss a number of developments: (i) Spin distribution. We used a spin projection method to calculate the exact spin distribution of energy levels as a function of excitation energy. In even-even nuclei we find an odd-even staggering effect (in spin). Our results were confirmed in recent analysis of experimental data. (ii) Heavy nuclei. The SMMC approach was extended to heavy nuclei. We have studied the crossover between vibrational and rotational collectivity in families of samarium and neodymium isotopes in model spaces of dimension approx. 10 29 . We find good agreement with experimental results for both state densities and 2 > (where J is the total spin). (iii) Collective enhancement factors. We have calculated microscopically the vibrational and rotational enhancement factors of level densities versus excitation energy. We find that the decay of these enhancement factors in heavy nuclei is correlated with the pairing and shape phase transitions. (iv) Odd-even and odd-odd nuclei. The projection on an odd number of particles leads to a sign problem in SMMC. We discuss a novel method to calculate state densities in odd-even and odd-odd nuclei despite the sign problem. (v) State densities versus level densities. The SMMC approach has been used extensively to calculate state densities. However, experiments often measure level densities (where levels are counted without including their spin degeneracies.) A spin projection method enables us to also calculate level densities in SMMC. We have calculated the SMMC level density of 162 Dy and found it to agree well with experiments

  8. Correlations in microscopic optical model for nucleon elastic scattering off doubly closed-shell nuclei

    International Nuclear Information System (INIS)

    Dupuis, M.; Karataglidis, S.; Bauge, E.; Delaroche, J.P.; Gogny, D.

    2006-01-01

    The random phase approximation (RPA) long-range correlations are known to play a significant role in understanding the depletion of single particle-hole states observed in (e,e ' ) and (e,e ' p) measurements. Here the RPA theory, implemented using the D1S force is considered for the specific purpose of building correlated ground states and related one-body density matrix elements. These may be implemented and tested in a fully microscopic optical model for NA scattering off doubly closed-shell nuclei. A method is presented to correct for the correlations overcounting inherent to the RPA formalism. One-body density matrix elements in the uncorrelated (i.e., Hartree-Fock) and correlated (i.e., RPA) ground states are then challenged in proton scattering studies based on the Melbourne microscopic optical model to highlight the role played by the RPA correlations. Agreement between the parameter free scattering predictions and measurements is good for incident proton energies ranging from 200 MeV down to approximately 60 MeV and becomes gradually worse in the lower energy range. Those features point unambiguously to the relevance of the g-matrix method to build microscopic optical model potentials at medium energies, and emphasize the need to include nucleon-phonon coupling, that is, a second-order component of the Feshbach type in the potential at lower energies. Illustrations are given for proton scattering observables measured up to 201 MeV for the 16 O, 40 Ca, 48 Ca, and 208 Pb target nuclei

  9. Microscopic theory of light exotic nuclei. Shell Models Embedded in the Continuum

    International Nuclear Information System (INIS)

    Bennaceur, K.

    1999-01-01

    The recent advances in experimental nuclear physics make it possible to study nuclear systems far from the beta stability line. The discovery of new phenomena, like halos or neutron skins, requires the development of new theoretical models which enable to study these systems. The first part of this work is devoted to the development and the applications of the Shell Model Embedded in the Continuum (SMEC). This new formalism allows to take into account the correlations between the bound and scattering states of loosely bound nuclei. SMEC is applied here to the study of the spectroscopy of the Mirror nuclei 8 B- 8 Li and 17 F- 17 O. It can also be used to calculate the cross sections of the elastic scattering, the Coulomb breakup processes and the radiative n,p capture processes. The results concerning the reactions of astrophysical interest: 18 O(p, γ) 17 F and 7 Be(p, γ) 8 B, are discussed in details. This last reaction is very important because the disintegration of 8 B is the main source of High energy neutrinos in the sun. The second part of this work is related to the analysis of pairing interaction for weakly bound nuclei. We have developed a new approach, based on the Hartree-Fock-Bogolyubov (HFB) theory, that allows to study the pairing correlations between bound and scattering states, both resonant and not resonant ones. The 'particle-hole' potential is replaced by a model potential for which the solutions are analytically known. This method allows to analyse the effect of pairing on bound and resonant states, independently of their energy position. We have clearly demonstrated that the non-resonant continuum plays a crucial role in the loosely bound nuclei and that solving the HFB equations in the coordinate space is the only method that permits to treat this problem correctly. (author)

  10. Nuclear shell theory

    CERN Document Server

    de-Shalit, Amos; Massey, H S W

    1963-01-01

    Nuclear Shell Theory is a comprehensive textbook dealing with modern methods of the nuclear shell model. This book deals with the mathematical theory of a system of Fermions in a central field. It is divided into three parts. Part I discusses the single particle shell model. The second part focuses on the tensor algebra, two-particle systems. The last part covers three or more particle systems. Chapters on wave functions in a central field, tensor fields, and the m-Scheme are also presented. Physicists, graduate students, and teachers of nuclear physics will find the book invaluable.

  11. Shell structure of potassium isotopes deduced from their magnetic moments

    CERN Document Server

    Papuga, J.; Kreim, K; Barbieri, C; Blaum, K; De Rydt, M; Duguet, T; Garcia Ruiz, R F; Heylen, H; Kowalska, M; Neugart, R; Neyens, G; Nortershauser, W; Rajabali, M M; Sanchez, R; Smirnova, N; Soma, V; Yordanov, D T

    2014-09-29

    $\\textbf{Background:}$ Ground-state spins and magnetic moments are sensitive to the nuclear wave function, thus they are powerful probes to study the nuclear structure of isotopes far from stability. \\\\ \\\\ $\\textbf{Purpose:}$ Extend our knowledge about the evolution of the $1/2^+$ and $3/2^+$ states for K isotopes beyond the $N = 28$ shell gap. \\\\ \\\\ $\\textbf{Method:}$ High-resolution collinear laser spectroscopy on bunched atomic beams. \\\\ \\\\ $\\textbf{Results:}$ From measured hyperfine structure spectra of K isotopes, nuclear spins and magnetic moments of the ground states were obtained for isotopes from $N = 19$ up to $N = 32$. In order to draw conclusions about the composition of the wave functions and the occupation of the levels, the experimental data were compared to shell-model calculations using SDPF-NR and SDPF-U effective interactions. In addition, a detailed discussion about the evolution of the gap between proton $1d_{3/2}$ and $2s_{1/2}$ in the shell model and $\\textit{ab initio}$ framework is al...

  12. Understanding emergent collectivity and clustering in nuclei from a symmetry-based no-core shell-model perspective

    Czech Academy of Sciences Publication Activity Database

    Dreyfuss, A. C.; Launey, K. D.; Dytrych, Tomáš; Draayer, J. P.; Baker, R. B.; Deibel, C. M.; Bahri, C.

    2017-01-01

    Roč. 95, č. 4 (2017), č. článku 044312. ISSN 2469-9985 R&D Projects: GA ČR GA16-16772S Institutional support: RVO:61389005 Keywords : C-12 * no-core shell-model * resonance Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 3.820, year: 2016

  13. Coulomb excitation $^{74}$Zn-$^{80}$Zn (N=50): probing the validity of shell-model descriptions around $^{78}$Ni

    CERN Multimedia

    A study of the evolution of the nuclear structure along the zinc isotopic chain close to the doubly magic nucleus $^{78}$Ni is proposed to probe recent shell-model calculations in this area of the nuclear chart. Excitation energies and connecting B(E2) values will be measured through multiple Coulomb excitation experiment with laser ionized purified beams of $^{74-80}$Zn from HIE ISOLDE. The current proposal request 30 shifts.

  14. Shell model description of 16O(p,γ)17F and 16O(p,p)16O reactions

    International Nuclear Information System (INIS)

    Bennaceur, K.; Michel, N.; Okolowicz, J.; Ploszajczak, M.; Bennaceur, K.; Nowacki, F.; Okolowicz, J.

    2000-01-01

    We present shell model calculations of both the structure of 17 F and the reactions 16 O(p,γ) 17 F, 16 O(p,p) 16 O. We use the ZBM interaction which provides a fair description of the properties of 16 O and neighbouring nuclei and, in particular it takes account for the complicated correlations in coexisting low-lying states of 16 O. (authors)

  15. Two-loop O(ααs) corrections to the on-shell fermion propagator in the standard model

    International Nuclear Information System (INIS)

    Eiras, Dolors; Steinhauser, Matthias

    2006-01-01

    In this paper we consider mixed two-loop electroweak corrections to the top quark propagator in the Standard Model. In particular, we compute the on-shell renormalization constant for the mass and wave function, which constitute building blocks for many physical processes. The results are expressed in terms of master integrals. For the latter practical approximations are derived. In the case of the mass renormalization constant we find agreement with the results in the literature

  16. Supplementary Material for Finding the Stable Structures of N1-xWX with an Ab-initio High-Throughput Approach

    Science.gov (United States)

    2015-05-08

    Supplementary material for “Finding the stable structures of N1−xWX with an ab - initio high-throughput approach” Michael J. Mehl∗ Center for...AND SUBTITLE Supplementary Material for ’Finding the Stable Structures of N1-xWX with an ab - initio High-throughput Approach’ 5a. CONTRACT NUMBER 5b...and J. Hafner, Ab initio molecular dynamics for open-shell transition metals, Phys. Rev. B 48, 13115–13118 (1993). 2 G. Kresse and J. Hafner, Ab initio

  17. Sound Shell Model for Acoustic Gravitational Wave Production at a First-Order Phase Transition in the Early Universe

    Science.gov (United States)

    Hindmarsh, Mark

    2018-02-01

    A model for the acoustic production of gravitational waves at a first-order phase transition is presented. The source of gravitational radiation is the sound waves generated by the explosive growth of bubbles of the stable phase. The model assumes that the sound waves are linear and that their power spectrum is determined by the characteristic form of the sound shell around the expanding bubble. The predicted power spectrum has two length scales, the average bubble separation and the sound shell width when the bubbles collide. The peak of the power spectrum is at wave numbers set by the sound shell width. For a higher wave number k , the power spectrum decreases to k-3. At wave numbers below the inverse bubble separation, the power spectrum goes to k5. For bubble wall speeds near the speed of sound where these two length scales are distinguished, there is an intermediate k1 power law. The detailed dependence of the power spectrum on the wall speed and the other parameters of the phase transition raises the possibility of their constraint or measurement at a future space-based gravitational wave observatory such as LISA.

  18. Sound Shell Model for Acoustic Gravitational Wave Production at a First-Order Phase Transition in the Early Universe.

    Science.gov (United States)

    Hindmarsh, Mark

    2018-02-16

    A model for the acoustic production of gravitational waves at a first-order phase transition is presented. The source of gravitational radiation is the sound waves generated by the explosive growth of bubbles of the stable phase. The model assumes that the sound waves are linear and that their power spectrum is determined by the characteristic form of the sound shell around the expanding bubble. The predicted power spectrum has two length scales, the average bubble separation and the sound shell width when the bubbles collide. The peak of the power spectrum is at wave numbers set by the sound shell width. For a higher wave number k, the power spectrum decreases to k^{-3}. At wave numbers below the inverse bubble separation, the power spectrum goes to k^{5}. For bubble wall speeds near the speed of sound where these two length scales are distinguished, there is an intermediate k^{1} power law. The detailed dependence of the power spectrum on the wall speed and the other parameters of the phase transition raises the possibility of their constraint or measurement at a future space-based gravitational wave observatory such as LISA.

  19. A shell-neutral modeling approach yields sustainable oyster harvest estimates: a retrospective analysis of the Louisiana state primary seed grounds

    Science.gov (United States)

    Soniat, Thomas M.; Klinck, John M.; Powell, Eric N.; Cooper, Nathan; Abdelguerfi, Mahdi; Hofmann, Eileen E.; Dahal, Janak; Tu, Shengru; Finigan, John; Eberline, Benjamin S.; La Peyre, Jerome F.; LaPeyre, Megan K.; Qaddoura, Fareed

    2012-01-01

    A numerical model is presented that defines a sustainability criterion as no net loss of shell, and calculates a sustainable harvest of seed (<75 mm) and sack or market oysters (≥75 mm). Stock assessments of the Primary State Seed Grounds conducted east of the Mississippi from 2009 to 2011 show a general trend toward decreasing abundance of sack and seed oysters. Retrospective simulations provide estimates of annual sustainable harvests. Comparisons of simulated sustainable harvests with actual harvests show a trend toward unsustainable harvests toward the end of the time series. Stock assessments combined with shell-neutral models can be used to estimate sustainable harvest and manage cultch through shell planting when actual harvest exceeds sustainable harvest. For exclusive restoration efforts (no fishing allowed), the model provides a metric for restoration success-namely, shell accretion. Oyster fisheries that remove shell versus reef restorations that promote shell accretion, although divergent in their goals, are convergent in their management; both require vigilant attention to shell budgets.

  20. Corrections to the free-nucleon values of the single-particle matrix elements of the M1 and Gamow-Teller operators, from a comparison of shell-model predictions with sd-shell data

    International Nuclear Information System (INIS)

    Brown, B.A.; Wildenthal, B.H.

    1983-01-01

    The magnetic dipole moments of states in mirror pairs of the sd-shell nuclei and the strengths of the Gamow-Teller beta decays which connect them are compared with predictions based on mixed-configuration shell-model wave functions. From this analysis we extract the average effective values of the single-particle matrix elements of the l, s, and [Y/sup( 2 )xs]/sup( 1 ) components of the M1 and Gamow-Teller operators acting on nucleons in the 0d/sub 5/2/, 1s/sub 1/2/, and 0d/sub 3/2/ orbits. These results are compared with the recent calculations by Towner and Khanna of the corrections to the free-nucleon values of these matrix elements which arise from the effects of isobar currents, mesonic-exchange currents, and mixing with configurations outside the sd shell

  1. Applying a Qualitative Modeling Shell to Process Diagnosis: The Caster System. ONR Technical Report #16.

    Science.gov (United States)

    Thompson, Timothy F.; Clancey, William J.

    This report describes the application of a shell expert system from the medical diagnostic system, Neomycin, to Caster, a diagnostic system for malfunctions in industrial sandcasting. This system was developed to test the hypothesis that starting with a well-developed classification procedure and a relational language for stating the…

  2. PREFACE: 11th International Spring Seminar on Nuclear Physics: Shell Model and Nuclear Structure - achievements of the past two decades

    Science.gov (United States)

    2015-02-01

    The 11th International Seminar on Nuclear Physics was held in Ischia from May 12 to May 16, 2014. This Seminar was dedicated to Aldo Covello, who has been the promoter of this series of meetings, which started in Sorrento in 1986 and continued with meetings held every two or three years in the Naples area. Aldo's idea was to offer to a group of researchers, actively working in selected fields of Nuclear Physics, the opportunity to confront their points of view in a lively and informal way. The choice for the period of the year, Spring, as well as the sites chosen reflected this intent. The first meeting was of a purely theoretical nature, but it was immediately clear that the scope of these conferences needed to be enlarged calling into play the experimental community. Then, starting from the second meeting, all the following ones have been characterized by fruitful discussion between theoretical and experimental researchers on current achievements and future developments of nuclear structure. This may be read, in fact, as one of the motivating factors for Aldo's election as Fellow of the American Physical Society in 2008 "... for his outstanding contributions to the international nuclear physics community by providing, for over two decades, a venue for theorists and experimentalists to share their latest ideas." The present meeting, organized by Aldo's former students and with the benefit of his suggestions, has maintained this tradition. The title "Shell model and nuclear structure: achievements of the past two decades" recalls that of the 2nd International Spring Seminar "Shell Model and Nuclear Structure: where do we stand?". The main aim of this 11th Seminar was, in fact, to discuss the changes of the past two decades on our view of nuclei in terms of shell structure as well as the perspectives of the shell model, which has been one of the key points in Aldo's research. This point is well accounted by the Opening Speech of Igal Talmi, one of the fathers of the

  3. Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    Science.gov (United States)

    Piochaud, J. B.; Becquart, C. S.; Domain, C.

    2014-06-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multiscale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe70Cr20Ni10). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT calculations. The point defect properties in the Fe70Cr20Ni10, and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed.

  4. Ab initio and atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    International Nuclear Information System (INIS)

    Piochaud, J.B.; Becquart, C.S.; Domain, C.

    2013-01-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multi-scale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe 70 Cr 20 Ni 10 ). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT (Density Functional Theory) calculations. The point defect properties in the Fe 70 Cr 20 Ni 10 , and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation (TNES) and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed. Preliminary results show that it is the solute- grain boundaries interactions which drive TNES

  5. Study of neutron shell structure of even-even 40-56Ca isotopes by the dispersive optical model

    International Nuclear Information System (INIS)

    Bespalova, O.V.; Boboshin, I.N.; Varlamov, V.V.; Ermakova, T.A.; Ishkhanov, B.S.; Romanovskij, E.A.; Spasskaya, T.I.; Timokhina, T.P.

    2005-01-01

    The single-particle energies and occupation probabilities of the bound neutron states in 40,42,44,46,48 Ca isotopes were obtained by the joint evaluation of the stripping and pick-up reaction data. The results were analyzed by the dispersive optical model and a good agreement was achieved. The dispersive optical potential was extrapolated to unstable 50,52,54,56 Ca nuclei. The calculated single-particle energies of the bound neutron states in unstable Ca isotopes were compared with the nuclear shell-model calculations, which predicted new magic number N = 34 for nuclei with Z = 20 [ru

  6. Computational Fluid Dynamics Modeling Of Scaled Hanford Double Shell Tank Mixing - CFD Modeling Sensitivity Study Results

    International Nuclear Information System (INIS)

    Jackson, V.L.

    2011-01-01

    The primary purpose of the tank mixing and sampling demonstration program is to mitigate the technical risks associated with the ability of the Hanford tank farm delivery and celtification systems to measure and deliver a uniformly mixed high-level waste (HLW) feed to the Waste Treatment and Immobilization Plant (WTP) Uniform feed to the WTP is a requirement of 24590-WTP-ICD-MG-01-019, ICD-19 - Interface Control Document for Waste Feed, although the exact definition of uniform is evolving in this context. Computational Fluid Dynamics (CFD) modeling has been used to assist in evaluating scaleup issues, study operational parameters, and predict mixing performance at full-scale.

  7. A combined chemical, spectroscopic and ab initio modelling approach to surface reactivity: application to the retention of anions by siderite

    International Nuclear Information System (INIS)

    Badaut, V.; Schlegel, M.; Zeller, Ph.; Moutiers, G.

    2010-01-01

    79 Selenium may be one of the few radioelements possibly migrating out of nuclear geological repositories. Selenium may yet be retain this Se, but the possible interactions between Se and siderite are yet poorly known. In this work, the interactions between selenium oxi-anions - selenate and selenite - and siderite were investigated. Solution experiments have showed that dissolved selenite (≤ 10 -3 M) is quantitatively immobilized by siderite (75 g/L) after 48 h of reaction time, when selenate is only partly immobilized after 10 days. In the selenite case, XAS showed that immobilized selenium is initially present as Se(IV) probably sorbed on siderite surface. After 10 days of reaction, selenite ions are quantitatively reduced and form poorly crystalline elementary selenium. On the other hand, selenate retained b y siderite does not appear to be significantly reduced over the probed timescale (10 days). To better understand the mechanism of selenite reduction by siderite, the properties of bulk and perfect surfaces of siderite were modelled using DFT. The properties of the valence electrons could be correctly described only if the symmetry of the fundamental state electronic density is lower than the experimental crystallographic symmetry. We we modelled the retention of simple molecules as O 2 or H 2 O on siderite and magnesite (10-14) perfect surfaces. Our results are in good agreement with the literature. Finally, the modelling of selenite surface complexes on magnesite is performed with and without hydration. (authors)

  8. LANL* V1.0: a radiation belt drift shell model suitable for real-time and reanalysis applications

    Energy Technology Data Exchange (ETDEWEB)

    Koller, Josep [Los Alamos National Laboratory; Reeves, Geoffrey D [Los Alamos National Laboratory; Friedel, Reiner H W [Los Alamos National Laboratory

    2008-01-01

    Space weather modeling, forecasts, and predictions, especially for the radiation belts in the inner magnetosphere, require detailed information about the Earth's magnetic field. Results depend on the magnetic field model and the L* (pron. L-star) values which are used to describe particle drift shells. Space wather models require integrating particle motions along trajectories that encircle the Earth. Numerical integration typically takes on the order of 10{sup 5} calls to a magnetic field model which makes the L* calculations very slow, in particular when using a dynamic and more accurate magnetic field model. Researchers currently tend to pick simplistic models over more accurate ones but also risking large inaccuracies and even wrong conclusions. For example, magnetic field models affect the calculation of electron phase space density by applying adiabatic invariants including the drift shell value L*. We present here a new method using a surrogate model based on a neural network technique to replace the time consuming L* calculations made with modern magnetic field models. The advantage of surrogate models (or meta-models) is that they can compute the same output in a fraction of the time while adding only a marginal error. Our drift shell model LANL* (Los Alamos National Lab L-star) is based on L* calculation using the TSK03 model. The surrogate model has currently been tested and validated only for geosynchronous regions but the method is generally applicable to any satellite orbit. Computations with the new model are several million times faster compared to the standard integration method while adding less than 1% error. Currently, real-time applications for forecasting and even nowcasting inner magnetospheric space weather is limited partly due to the long computing time of accurate L* values. Without them, real-time applications are limited in accuracy. Reanalysis application of past conditions in the inner magnetosphere are used to understand

  9. LANL* V1.0: a radiation belt drift shell model suitable for real-time and reanalysis applications

    International Nuclear Information System (INIS)

    Koller, Josep; Reeves, Geoffrey D.; Friedel, Reiner H.W.

    2008-01-01

    Space weather modeling, forecasts, and predictions, especially for the radiation belts in the inner magnetosphere, require detailed information about the Earth's magnetic field. Results depend on the magnetic field model and the L* (pron. L-star) values which are used to describe particle drift shells. Space wather models require integrating particle motions along trajectories that encircle the Earth. Numerical integration typically takes on the order of 10 5 calls to a magnetic field model which makes the L* calculations very slow, in particular when using a dynamic and more accurate magnetic field model. Researchers currently tend to pick simplistic models over more accurate ones but also risking large inaccuracies and even wrong conclusions. For example, magnetic field models affect the calculation of electron phase space density by applying adiabatic invariants including the drift shell value L*. We present here a new method using a surrogate model based on a neural network technique to replace the time consuming L* calculations made with modern magnetic field models. The advantage of surrogate models (or meta-models) is that they can compute the same output in a fraction of the time while adding only a marginal error. Our drift shell model LANL* (Los Alamos National Lab L-star) is based on L* calculation using the TSK03 model. The surrogate model has currently been tested and validated only for geosynchronous regions but the method is generally applicable to any satellite orbit. Computations with the new model are several million times faster compared to the standard integration method while adding less than 1% error. Currently, real-time applications for forecasting and even nowcasting inner magnetospheric space weather is limited partly due to the long computing time of accurate L* values. Without them, real-time applications are limited in accuracy. Reanalysis application of past conditions in the inner magnetosphere are used to understand physical

  10. Experimental and numerical modelling of ductile crack propagation in large-scale shell structures

    DEFF Research Database (Denmark)

    Simonsen, Bo Cerup; Törnquist, R.

    2004-01-01

    plastic and controlled conditions. The test specimen can be deformed either in combined in-plane bending and extension or in pure extension. Experimental results are described for 5 and 10 mm thick aluminium and steel plates. By performing an inverse finite-element analysis of the experimental results......This paper presents a combined experimental-numerical procedure for development and calibration of macroscopic crack propagation criteria in large-scale shell structures. A novel experimental set-up is described in which a mode-I crack can be driven 400 mm through a 20(+) mm thick plate under fully...... for steel and aluminium plates, mainly as curves showing the critical element deformation versus the shell element size. These derived crack propagation criteria are then validated against a separate set of experiments considering centre crack specimens (CCS) which have a different crack-tip constraint...

  11. Compressible convection in a rotating spherical shell. II. A linear anelastic model

    International Nuclear Information System (INIS)

    Glatzmaier, G.A.; Gilman, P.A.

    1981-01-01

    We study the onset of convection for a compressible fluid in a rotating spherical shell via linear anelastic fluid equations for a depth of 40% of the radius, constant kinematic viscosity and thermometric diffusivity, Taylor numbers up to 10 5 , and density stratifications up to seven e-folds across the zone. The perturbations are expanded in spherical harmonics, and the radially dependent equations are solved with a Newton-Raphson relaxation method

  12. Boson mapping of the shell model algebra obtained from a seniority-dictated similarity transformation

    International Nuclear Information System (INIS)

    Geyer, H.B.

    1986-01-01

    The qualitative ideas put forward by Geyer and Lee are given quantitative content by constructing a similarity transformation which reexpresses the Dyson boson images of the single-j shell fermion operators in terms of seniority bosons. It is shown that the results of Otsuka, Arima, and Iachello, or generalizations thereof which include g bosons or even bosons with J>4, can be obtained in an economic and transparent way without resorting to any comparison of matrix elements

  13. Comparative Influences of Fluid and Shell on Modeled Ejection Performance of a Piezoelectric Micro-Jet

    Directory of Open Access Journals (Sweden)

    Kai Li

    2017-01-01

    Full Text Available The piezoelectric micro-jet, which can achieve the drop-on-demand requirement, is based on ink-jet technology and small droplets can be ejected out by precise control. The droplets are driven out of the nozzle by the acoustic pressure waves which are generated by the piezoelectric vibrator. The propagation processes of the acoustic pressure waves are affected by the acoustic properties of the fluid and the shell material of the micro-jet, as well as the excitations and the structure sizes. The influences of the fluid density and acoustic velocity in the fluid on the nozzle pressure and support reaction force of the vibrator are analyzed in this paper. The effects of the shell material on the ejection performance are studied as well. In order to improve the ejection performance of the micro-jet, for ejecting a given fluid, the recommended methods of selecting the shell material and adjusting excitations are provided based on the results, and the influences of the factors on working frequencies are obtained as well.

  14. Ab initio modeling of interactions between screw dislocations and interstitial solutes in body-centered cubic transition metals

    International Nuclear Information System (INIS)

    Luthi, Berengere

    2017-01-01

    In order to improve our understanding of alloy plasticity, it is important to describe at the atomic scale the dislocation-solute interactions and their effect on the dislocation mobility. This work focuses on the body-centered cubic (BCC) transition metals in presence of interstitial solute atoms, in particular the Fe-C system. Using Density Functional Theory (DFT) calculations, the core structure of the screw dislocation of Burgers vector b=1/2<111> was investigated in iron in presence of boron, carbon, nitrogen and oxygen solute atoms, and in BCC metals from group 5 (V, Nb, Ta) and 6 (Mo, W) in presence of carbon solutes. A core reconstruction is evidenced in iron and group 6 metals, along with a strong attractive dislocation-solute interaction energy: the dislocation goes from easy to hard configuration where the solute atoms are at the center of trigonal prisms along the dislocation line. A different behavior is observed in group 5 metals, for which the most stable configuration for the carbon atom is an octahedral site in the vicinity of the dislocation, without any core reconstruction. This group tendency is linked to the structure of mono-carbides. Consequences of the strongly attractive dislocation-solute interactions in Fe(C) were then investigated. First the equilibrium segregation close to the dislocation core was studied using a mean-field model and Monte Carlo simulations. Over a wide temperature range, from 200 to 700 K, a strong segregation is predicted with every other prismatic site occupied by a carbon atom. Then, the mobility of the dislocation in presence of carbon atoms was investigated by modeling the double-kink mechanism with DFT, in relation with experimental data obtained with transmission electron microscopy. The activation energy obtained for this atomic scale mechanism is in good agreement with experimental values for the dynamic strain aging. (author) [fr

  15. Ab Initio Description of p-Shell Hypernuclei

    Czech Academy of Sciences Publication Activity Database

    Wirth, R.; Gazda, Daniel; Navratil, P.; Calci, A.; Langhammer, J.; Roth, R.

    2014-01-01

    Roč. 113, č. 19 (2014), s. 192502 ISSN 0031-9007 R&D Projects: GA ČR(CZ) GAP203/12/2126; GA MŠk LG14038 Institutional support: RVO:61389005 Keywords : effective field theory * strangeness nuclear-physics * lambda-hypernuclei Subject RIV: BE - Theoretical Physics Impact factor: 7.512, year: 2014

  16. The Sort on Radioactive Waste Type model: A method to sort single-shell tanks into characteristic groups. Revision 1

    International Nuclear Information System (INIS)

    Hill, J.G.; Simpson, B.C.

    1994-08-01

    The Sort on Radioactive Waste Type (SORWT) model presents a method to categorize Hanford Site single-shell tanks (SSTs) into groups of tanks expected to exhibit similar chemical and physical characteristics based on their major waste types and processing histories. This model has identified 29 different waste-type groups encompassing 135 of the 149 SSTs and 93% of the total waste volume in SSTs. The remaining 14 SSTs and associated wastes could not be grouped according to the established criteria and were placed in an ungrouped category. This letter report will detail the assumptions and methodologies used to develop the SORWT model and present the grouping results. Included with this report is a brief description and approximate compositions of the single-shell tank waste types. In the near future, the validity of the predicted groups will be statistically tested using analysis of variance of characterization data obtained from recent (post-1989) core sampling and analysis activities. In addition, the SORWT model will be used to project the nominal waste characteristics of entire waste type groups that have some recent characterization data available. These subsequent activities will be documented along with these initial results in a comprehensive, formal PNL report cleared for public release by September 1994

  17. Observation of high-spin states in the N=84 nucleus 152Er and comparison with shell-model calculations

    International Nuclear Information System (INIS)

    Kuhnert, A.; Alber, D.; Grawe, H.; Kluge, H.; Maier, K.H.; Reviol, W.; Sun, X.; Beck, E.M.; Byrne, A.P.; Huebel, H.; Bacelar, J.C.; Deleplanque, M.A.; Diamond, R.M.; Stephens, F.S.

    1992-01-01

    High-spin states in 152 Er have been populated through the 116 Sn( 40 Ar,4n) 152 Er reaction. Prompt and delayed γ-γ-γ-t and γ-e-t coincidences have been measured. Levels and transitions are assigned up to an excitation energy of 15 MeV and spin and parities up to 28 + at 9.7 MeV. A new isomer [t 1/2 =11(1) ns] has been observed at 13.4 MeV. The results are discussed in comparison with neighboring nuclei and with shell-model calculations

  18. A simple toroidal shell model for the study of feedback stabilization of resistive wall modes in a tokamak plasma

    International Nuclear Information System (INIS)

    Jhang, Hogun

    2008-01-01

    A study is conducted on the feedback stabilization of resistive wall modes (RWMs) in a tokamak plasma using a toroidal shell model. An analytically tractable form of the RWM dispersion relation is derived in the presence of a set of discrete feedback coil currents. A parametric study is carried out to optimize the feedback system configuration. It is shown that the total toroidal angle of a resistive wall spanned by the feedback coils and the poloidal angular extent of a feedback coil are crucial parameters to determine the efficacy of the feedback system

  19. Ab initio vel ex eventu

    Science.gov (United States)

    Thiessen, P. A.; Treder, H.-J.

    Der gegenwärtige Stand der physikalischen Erkenntnis, in Sonderheit die Atomistik und die Quantentheorie, ermöglicht (in wohldefinierten Energie-Bereichen) eine ab initio-Berechnung aller physikalischen und chemischen Prozesse und Strukturen. Die Schrödinger-Gleichung erlaubt zusammen mit den Prinzipien der Quantenstatistik (Pauli-Prinzip) aus dem Planckschen Wirkungsquantum h und den atomischen Konstanten die Berechnung aller Energieumsätze, Zeitabläufe etc., die insbesondere die chemische Physik bestimmen. Die Rechenresultate gelten auch quantitativ bis auf die unvermeidliche Stochastik.Die ab initio-Berechnungen korrespondieren einerseits und sind andererseits komplementär zu den auf den Methoden der theoretischen Chemie und der klassischen Thermodynamik beruhenden Ergebnissen ex eventu. Die theoretische Behandlung ab initio führt zu mathematischen Experimenten, die die Laboratoriums-Experimente ergänzen oder auch substituieren.Translated AbstractAb initio vel ex eventuThe present state of physical knowledge, in peculiar atomistic and quantum theory, makes an ab initio calculation of all physical and chemical processes and structures possible (in well defined reaches of energy). The Schrödinger equation together with the principles of quantum statistics (Pauli principle) permits from the Planck and atomistic constants to calculate all exchanges of energy, courses of time, etc. which govern chemical physics. The calculated results are valid even quantitatively apart from the unavoidable stochastics.These ab initio calculations on the one hand correspond and are on the other complimentary to results ex eventu based on the methods of theoretical chemistry and classical thermodynamics. Theoretical treatment ab initio leads to mathematical experiments which add to or even substitute experiments in the laboratory.

  20. Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

    Science.gov (United States)

    Glowacki, David

    Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter

  1. Design of cryogenic tanks for space vehicles shell structures analytical modeling

    Science.gov (United States)

    Copper, Charles; Mccarthy, K.; Pilkey, W. D.; Haviland, J. K.

    1991-01-01

    The initial objective was to study the use of superplastically formed corrugated hat section stringers and frames in place of integrally machined stringers over separate frames for the tanks of large launch vehicles subjected to high buckling loads. The ALS was used as an example. The objective of the follow-on project was to study methods of designing shell structures subjected to severe combinations of structural loads and thermal gradients, with emphasis on new combinations of structural arrangements and materials. Typical applications would be to fuselage sections of high speed civil transports and to cryogenic tanks on the National Aerospace Plane.

  2. LOW MACH NUMBER MODELING OF CONVECTION IN HELIUM SHELLS ON SUB-CHANDRASEKHAR WHITE DWARFS. II. BULK PROPERTIES OF SIMPLE MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Jacobs, A. M.; Zingale, M. [Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794-3800 (United States); Nonaka, A.; Almgren, A. S.; Bell, J. B. [Center for Computational Sciences and Engineering, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

    2016-08-10

    The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. We explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway, and convective runaway. Our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.

  3. Mixed Models and Reduction Techniques for Large-Rotation, Nonlinear Analysis of Shells of Revolution with Application to Tires

    Science.gov (United States)

    Noor, A. K.; Andersen, C. M.; Tanner, J. A.

    1984-01-01

    An effective computational strategy is presented for the large-rotation, nonlinear axisymmetric analysis of shells of revolution. The three key elements of the computational strategy are: (1) use of mixed finite-element models with discontinuous stress resultants at the element interfaces; (2) substantial reduction in the total number of degrees of freedom through the use of a multiple-parameter reduction technique; and (3) reduction in the size of the analysis model through the decomposition of asymmetric loads into symmetric and antisymmetric components coupled with the use of the multiple-parameter reduction technique. The potential of the proposed computational strategy is discussed. Numerical results are presented to demonstrate the high accuracy of the mixed models developed and to show the potential of using the proposed computational strategy for the analysis of tires.

  4. Symmetry energies for A =24 and 48 and the USD and KB3 shell model Hamiltonians

    Science.gov (United States)

    Kingan, A.; Neergârd, K.; Zamick, L.

    2017-12-01

    Calculations in the sd and pf shells reported some time ago by Satuła et al. [Phys. Lett. B 407, 103 (1997), 10.1016/S0370-2693(97)00711-9] are redone for an extended analysis of the results. As in the original work, we do calculations for one mass number in each shell and consider in each case the sequence of lowest energies for isospins 0, 2, and 4, briefly the symmetry spectrum. Following further the original work, we study how this spectrum changes when parts of the two-nucleon interaction are turned off. The variation of its width is explored in detail. A differential combination ɛW of the three energies was taken in the original work as a measure of the so-called Wigner term in semiempirical mass formulas, and it was found to decrease drastically when the two-nucleon interaction in the channel of zero isospin is turned off. Our analysis shows that the width of the symmetry spectrum experiences an equally drastic decrease, which can be explained qualitatively in terms of schematic approximations. We therefore suggest that the decrease of ɛW be seen mainly as a side effect of a narrowing of the symmetry spectrum rather than an independent manifestation of the two-nucleon interaction in the channel of zero isospin.

  5. Nanocrystalline p-hydroxyacetanilide (paracetamol) and gold core-shell structure as a model drug deliverable organic-inorganic hybrid nanostructure

    Science.gov (United States)

    Das, Subhojit; Paul, Anumita; Chattopadhyay, Arun

    2013-09-01

    We report on the generation of core-shell nanoparticles (NPs) having an organic nanocrystal (NC) core coated with an inorganic metallic shell, being dispersed in aqueous medium. First, NCs of p-hydroxyacetanilide (pHA)--known also as paracetamol--were generated in an aqueous medium. Transmission electron microscopy (TEM) and powder X-ray diffraction (XRD) evidenced the formation of pHA NCs and of their crystalline nature. The NCs were then coated with Au to form pHA@Au core-shell NPs, where the thickness of the Au shell was on the order of nanometers. The formation of Au nanoshell--surrounding pHA NC--was confirmed from its surface plasmon resonance (SPR) band in the UV/Vis spectrum and by TEM measurements. Further, on treatment of the core-shell particles with a solution comprising NaCl and HCl (pH paracetamol--were generated in an aqueous medium. Transmission electron microscopy (TEM) and powder X-ray diffraction (XRD) evidenced the formation of pHA NCs and of their crystalline nature. The NCs were then coated with Au to form pHA@Au core-shell NPs, where the thickness of the Au shell was on the order of nanometers. The formation of Au nanoshell--surrounding pHA NC--was confirmed from its surface plasmon resonance (SPR) band in the UV/Vis spectrum and by TEM measurements. Further, on treatment of the core-shell particles with a solution comprising NaCl and HCl (pH < 3), the Au shell could be dissolved, subsequently releasing pHA molecules. The dissolution of Au shell was marked by a gradual diminishing of its SPR band, while the release of pHA molecules in the solution was confirmed from TEM and FTIR studies. The findings suggest that the core-shell NP could be hypothesized to be a model for encapsulating drug molecules, in their crystalline forms, for slow as well as targeted release. Electronic supplementary information (ESI) available: See DOI: 10.1039/c3nr03566b

  6. Comparative study between two animal models of extrapyramidal movement disorders: prevention and reversion by pecan nut shell aqueous extract.

    Science.gov (United States)

    Trevizol, Fabiola; Benvegnú, Dalila M; Barcelos, Raquel C S; Pase, Camila S; Segat, Hecson J; Dias, Verônica Tironi; Dolci, Geisa S; Boufleur, Nardeli; Reckziegel, Patrícia; Bürger, Marilise E

    2011-08-01

    Acute reserpine and subchronic haloperidol are animal models of extrapyramidal disorders often used to study parkinsonism, akinesia and tardive dyskinesia. In humans, these usually irreversible and disabling extrapyramidal disorders are developed by typical antipsychotic treatment, whose pathophysiology has been related to oxidative damages development. So far, there is no treatment to prevent these problems of the psychiatric clinic, and therefore further studies are needed. Here we used the animal models of extrapyramidal disorders cited above, which were performed in two distinct experiments: orofacial dyskinesia (OD)/catalepsy induced by acute reserpine and subchronic haloperidol after (experiment 1) and before (experiment 2) oral treatment with pecan shell aqueous extract (AE), a natural and promissory antioxidant. When administered previously (exp.1), the AE prevented OD and catalepsy induced by both reserpine and haloperidol. When reserpine and haloperidol were administered before the extract (exp.2), the animals developed OD and catalepsy all the same. However, the orofacial parameter (but not catalepsy) in both animal models was reversed after 7 and 14 days of AE treatment. These results indicate that, acute reserpine and subchronic haloperidol administrations induced similar motor disorders, although through different mechanisms, and therefore are important animal models to study the physiopathology of extrapyramidal disorders. Comparatively, the pecan shell AE was able to both prevent and reverse OD but only to prevent catalepsy. These results reinforce the role of oxidative stress and validate the two animal models used here. Our findings also favor the idea of prevention of extrapyramidal disorders, rather than their reversal. Copyright © 2011 Elsevier B.V. All rights reserved.

  7. Summation of Parquet diagrams as an ab initio method in nuclear structure calculations

    International Nuclear Information System (INIS)

    Bergli, Elise; Hjorth-Jensen, Morten

    2011-01-01

    Research highlights: → We present a Green's function based approach for doing ab initio nuclear structure calculations. → In particular the sum the subset of so-called Parquet diagrams. → Applying the theory to a simple but realistic model, results in good agreement with other ab initio methods. → This opens up for ab initio calculations for medium-heavy nuclei. - Abstract: In this work we discuss the summation of the Parquet class of diagrams within Green's function theory as a possible framework for ab initio nuclear structure calculations. The theory is presented and some numerical details are discussed, in particular the approximations employed. We apply the Parquet method to a simple model, and compare our results with those from an exact solution. The main conclusion is that even at the level of approximation presented here, the results shows good agreement with other comparable ab initio approaches.

  8. Comparisons between shell-model calculations, seniority truncation, and quasiparticle approximations: Application to the odd Ni isotopes and odd N = 82 isotones

    International Nuclear Information System (INIS)

    Losano, L.; Dias, H.; Krmpotic, F.; Wildenthal, B.H.

    1988-01-01

    A detailed study of the results of correcting BCS approximation for the effects of particle-number projection and blocking has been carried out. A low-seniority shell-model approximation was used as the frame of reference for investigating the mixing of one- and three-quasiparticle states in odd-mass Ni isotopes and in odd-mass N = 82 isotones. We discuss the results obtained for the energy spectra and electromagnetic decay properties. Effects of seniority-five configurations on the low-lying states have also been studied through the comparison of the low-seniority shell-model results with those which arose from the corresponding full shell-model calculations

  9. SPH modeling of fluid-solid interaction for dynamic failure analysis of fluid-filled thin shells

    Science.gov (United States)

    Caleyron, F.; Combescure, A.; Faucher, V.; Potapov, S.

    2013-05-01

    This work concerns the prediction of failure of a fluid-filled tank under impact loading, including the resulting fluid leakage. A water-filled steel cylinder associated with a piston is impacted by a mass falling at a prescribed velocity. The cylinder is closed at its base by an aluminum plate whose characteristics are allowed to vary. The impact on the piston creates a pressure wave in the fluid which is responsible for the deformation of the plate and, possibly, the propagation of cracks. The structural part of the problem is modeled using Mindlin-Reissner finite elements (FE) and Smoothed Particle Hydrodynamics (SPH) shells. The modeling of the fluid is also based on an SPH formulation. The problem involves significant fluid-structure interactions (FSI) which are handled through a master-slave-based method and the pinballs method. Numerical results are compared to experimental data.

  10. Nonlinear nonlocal vibration of embedded DWCNT conveying fluid using shell model

    Energy Technology Data Exchange (ETDEWEB)

    Ghorbanpour Arani, A., E-mail: aghorban@kashanu.ac.ir [Faculty of Mechanical Engineering, University of Kashan, Kashan (Iran, Islamic Republic of); Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan (Iran, Islamic Republic of); Zarei, M.Sh.; Amir, S.; Khoddami Maraghi, Z. [Faculty of Mechanical Engineering, University of Kashan, Kashan (Iran, Islamic Republic of)

    2013-02-01

    In this work nonlinear vibration of double-walled carbon nanotube (DWCNT) embedded in an elastic medium and subjected to an axial fluid flow (incompressible and non-viscose) is investigated. The elastic medium is simulated using Pasternak foundation in which adjacent layer interactions are assumed to have been coupled by van der Waals (VdW) force. The higher-order equation of motion is derived using Hamilton's principle and nonlocal-nonlinear shell theory. Galerkin and averaging methods are adopted to solve the higher-order governing equations. Elastic medium, small scale parameter, velocity and fluid density are taken into account to calculate the effects of axial and circumferential wave numbers in this study. Results reveal that increasing circumferential wave number, leads to enhanced nonlinearity. Critical flow velocities of DWCNT are inversely related to the non-local parameter (e{sub 0}a), so that increase in the later lead to reduced critical flow velocities.

  11. Development of an Energy Biorefinery Model for Chestnut (Castanea sativa Mill. Shells

    Directory of Open Access Journals (Sweden)

    Alessandra Morana

    2017-09-01

    Full Text Available Chestnut shells (CS are an agronomic waste generated from the peeling process of the chestnut fruit, which contain 2.7–5.2% (w/w phenolic compounds and approximately 36% (w/w polysaccharides. In contrast with current shell waste burning practices, this study proposes a CS biorefinery that integrates biomass pretreatment, recovery of bioactive molecules, and bioconversion of the lignocellulosic hydrolyzate, while optimizing materials reuse. The CS delignification and saccharification produced a crude hydrolyzate with 12.9 g/L of glucose and xylose, and 682 mg/L of gallic acid equivalents. The detoxification of the crude CS hydrolyzate with 5% (w/v activated charcoal (AC and repeated adsorption, desorption and AC reuse enabled 70.3% (w/w of phenolic compounds recovery, whilst simultaneously retaining the soluble sugars in the detoxified hydrolyzate. The phenols radical scavenging activity (RSA of the first AC eluate reached 51.8 ± 1.6%, which is significantly higher than that of the crude CS hydrolyzate (21.0 ± 1.1%. The fermentation of the detoxified hydrolyzate by C. butyricum produced 10.7 ± 0.2 mM butyrate and 63.9 mL H2/g of CS. Based on the obtained results, the CS biorefinery integrating two energy products (H2 and calorific power from spent CS, two bioproducts (phenolic compounds and butyrate and one material reuse (AC reuse constitutes a valuable upgrading approach for this yet unexploited waste biomass.

  12. Modeling of exchange bias in the antiferromagnetic (core)/ferromagnetic (shell) nanoparticles with specialized shapes

    International Nuclear Information System (INIS)

    Hu Yong; Liu Yan; Du An

    2011-01-01

    Zero-field-cooled (ZFC) and field-cooled (FC) hysteresis loops of egg- and ellipsoid-shaped nanoparticles with inverted ferromagnetic (FM)-antiferromagnetic (AFM) core-shell morphologies are simulated using a modified Monte Carlo method, which takes into account both the thermal fluctuations and energy barriers during the rotation of spin. Pronounced exchange bias (EB) fields and reduced coercivities are obtained in the FC hysteresis loops. The analysis of the microscopic spin configurations allows us to conclude that the magnetization reversal occurs by means of the nucleation process during both the ZFC and FC hysteresis branches. The nucleation takes place in the form of 'sparks' resulting from the energy competition and the morphology of the nanoparticle. The appearance of EB in the FC hysteresis loops is only dependent on that the movements of 'sparks' driven by magnetic field at both branches of hysteresis loops are not along the same axis, which is independent of the strength of AFM anisotropy. The tilt of 'spark' movement with respect to the symmetric axis implies the existence of additional unidirectional anisotropy at the AFM/FM interfaces as a consequence of the surplus magnetization in the AFM core, which is the commonly accepted origin of EB. Our simulations allow us to clarify the microscopic mechanisms of the observed EB behavior, not accessible in experiments. - Highlights: → A modified Monte Carlo method considers thermal fluctuations and energy barriers. → Egg and ellipsoid nanoparticles with inverted core-shell morphology are studied. → Pronounced exchange bias fields and reduced coercivities may be detected. → 'Sparks' representing nucleation sites due to energy competition are observed. → 'Sparks' can reflect or check directly and vividly the origin of exchange bias.

  13. Validation of a FBC model for co-firing of hazelnut shell with lignite against experimental data

    Energy Technology Data Exchange (ETDEWEB)

    Kulah, Gorkem [Middle East Technical University, Department of Chemical Engineering, 06531 Ankara (Turkey)

    2010-07-15

    Performance of a comprehensive system model extended for modelling of co-firing of lignite and biomass was assessed by applying it to METU 0.3 MW{sub t} Atmospheric Bubbling Fluidized Bed Combustor co-firing lignite with hazelnut shell and validating its predictions against on-line temperature and concentration measurements of O{sub 2}, CO{sub 2}, CO, SO{sub 2} and NO along the same test rig fired with lignite only, lignite with limestone addition and lignite with biomass and limestone addition. The system model accounts for hydrodynamics; volatiles release and combustion, char combustion, particle size distribution for lignite and biomass; entrainment; elutriation; sulfur retention and NO formation and reduction, and is based on conservation equations for energy and chemical species. Special attention was paid to different devolatilization characteristics of lignite and biomass. A volatiles release model based on a particle movement model and a devolatilization kinetic model were incorporated into the system model separately for both fuels. Kinetic parameters for devolatilization were determined via thermogravimetric analysis. Predicted and measured temperatures and concentrations of gaseous species along the combustor were found to be in good agreement. Introduction of biomass to lignite was found to decrease SO{sub 2} emissions but did not affect NO emissions significantly. The system model proposed in this study proves to be a useful tool in qualitatively and quantitatively simulating the processes taking place in a bubbling fluidized bed combustor burning lignite with biomass. (author)

  14. The In-Medium Similarity Renormalization Group: A novel ab initio method for nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Hergert, H., E-mail: hergert@nscl.msu.edu [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States); Department of Physics, The Ohio State University, Columbus, OH 43210 (United States); Bogner, S.K., E-mail: bogner@nscl.msu.edu [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States); Morris, T.D., E-mail: morrist@nscl.msu.edu [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States); National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Schwenk, A., E-mail: schwenk@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI Helmholtzzentrum für Schwerionenforschung GmbH, 64291 Darmstadt (Germany); Tsukiyama, K., E-mail: tsuki.kr@gmail.com [Center for Nuclear Study, Graduate School of Science, University of Tokyo, Hongo, Tokyo, 113-0033 (Japan)

    2016-03-21

    We present a comprehensive review of the In-Medium Similarity Renormalization Group (IM-SRG), a novel ab initio method for nuclei. The IM-SRG employs a continuous unitary transformation of the many-body Hamiltonian to decouple the ground state from all excitations, thereby solving the many-body problem. Starting from a pedagogical introduction of the underlying concepts, the IM-SRG flow equations are developed for systems with and without explicit spherical symmetry. We study different IM-SRG generators that achieve the desired decoupling, and how they affect the details of the IM-SRG flow. Based on calculations of closed-shell nuclei, we assess possible truncations for closing the system of flow equations in practical applications, as well as choices of the reference state. We discuss the issue of center-of-mass factorization and demonstrate that the IM-SRG ground-state wave function exhibits an approximate decoupling of intrinsic and center-of-mass degrees of freedom, similar to Coupled Cluster (CC) wave functions. To put the IM-SRG in context with other many-body methods, in particular many-body perturbation theory and non-perturbative approaches like CC, a detailed perturbative analysis of the IM-SRG flow equations is carried out. We conclude with a discussion of ongoing developments, including IM-SRG calculations with three-nucleon forces, the multi-reference IM-SRG for open-shell nuclei, first non-perturbative derivations of shell-model interactions, and the consistent evolution of operators in the IM-SRG. We dedicate this review to the memory of Gerry Brown, one of the pioneers of many-body calculations of nuclei.

  15. The In-Medium Similarity Renormalization Group: A novel ab initio method for nuclei

    International Nuclear Information System (INIS)

    Hergert, H.; Bogner, S.K.; Morris, T.D.; Schwenk, A.; Tsukiyama, K.

    2016-01-01

    We present a comprehensive review of the In-Medium Similarity Renormalization Group (IM-SRG), a novel ab initio method for nuclei. The IM-SRG employs a continuous unitary transformation of the many-body Hamiltonian to decouple the ground state from all excitations, thereby solving the many-body problem. Starting from a pedagogical introduction of the underlying concepts, the IM-SRG flow equations are developed for systems with and without explicit spherical symmetry. We study different IM-SRG generators that achieve the desired decoupling, and how they affect the details of the IM-SRG flow. Based on calculations of closed-shell nuclei, we assess possible truncations for closing the system of flow equations in practical applications, as well as choices of the reference state. We discuss the issue of center-of-mass factorization and demonstrate that the IM-SRG ground-state wave function exhibits an approximate decoupling of intrinsic and center-of-mass degrees of freedom, similar to Coupled Cluster (CC) wave functions. To put the IM-SRG in context with other many-body methods, in particular many-body perturbation theory and non-perturbative approaches like CC, a detailed perturbative analysis of the IM-SRG flow equations is carried out. We conclude with a discussion of ongoing developments, including IM-SRG calculations with three-nucleon forces, the multi-reference IM-SRG for open-shell nuclei, first non-perturbative derivations of shell-model interactions, and the consistent evolution of operators in the IM-SRG. We dedicate this review to the memory of Gerry Brown, one of the pioneers of many-body calculations of nuclei.

  16. Ab initio, density functional theory, and continuum solvation model prediction of the product ratio in the S(N)2 reaction of NO2(-) with CH3CH2Cl and CH3CH2Br in DMSO solution.

    Science.gov (United States)

    Westphal, Eduard; Pliego, Josefredo R

    2007-10-11

    The reaction pathways for the interaction of the nitrite ion with ethyl chloride and ethyl bromide in DMSO solution were investigated at the ab initio level of theory, and the solvent effect was included through the polarizable continuum model. The performance of BLYP, GLYP, XLYP, OLYP, PBE0, B3PW91, B3LYP, and X3LYP density functionals has been tested. For the ethyl bromide case, our best ab initio calculations at the CCSD(T)/aug-cc-pVTZ level predicts product ratio of 73% and 27% for nitroethane and ethyl nitrite, respectively, which can be compared with the experimental values of 67% and 33%. This translates to an error in the relative DeltaG* of only 0.17 kcal mol(-1). No functional is accurate (deviation X3LYP functional presents the best performance with deviation 0.82 kcal mol(-1). The present problem should be included in the test set used for the evaluation of new functionals.

  17. Ab initio potential for solids

    DEFF Research Database (Denmark)

    Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel

    1992-01-01

    . At the most approximate level, the theory is equivalent to the usual effective-medium theory. At all levels of approximation, every term in the total-energy expression is calculated ab initio, that is, without any fitting to experiment or to other calculations. Every step in the approximation procedure can...

  18. Ab-initio ZORA calculations

    NARCIS (Netherlands)

    Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S

    2000-01-01

    In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in

  19. Iron Oxide Nanoparticles: Tunable Size Synthesis and Analysis in Terms of the Core-Shell Structure and Mixed Coercive Model

    Science.gov (United States)

    Phong, P. T.; Oanh, V. T. K.; Lam, T. D.; Phuc, N. X.; Tung, L. D.; Thanh, Nguyen T. K.; Manh, D. H.

    2017-04-01

    Iron oxide nanoparticles (NPs) are currently a very active research field. To date, a comprehensive study of iron oxide NPs is still lacking not only on the size dependence of structural phases but also in the use of an appropriate model. Herein, we report on a systematic study of the structural and magnetic properties of iron oxide NPs prepared by a co-precipitation method followed by hydrothermal treatment. X-ray diffraction and transmission electron microscopy reveal that the NPs have an inverse spinel structure of iron oxide phase (Fe3O4) with average crystallite sizes ( D XRD) of 6-19 nm, while grain sizes ( D TEM) are of 7-23 nm. In addition, the larger the particle size, the closer the experimental lattice constant value is to that of the magnetite structure. Magnetic field-dependent magnetization data and analysis show that the effective anisotropy constants of the Fe3O4 NPs are about five times larger than that of their bulk counterpart. Particle size ( D) dependence of the magnetization and the non-saturating behavior observed in applied fields up to 50 kOe are discussed using the core-shell structure model. We find that with decreasing D, while the calculated thickness of the shell of disordered spins ( t ˜ 0.3 nm) remains almost unchanged, the specific surface areas S a increases significantly, thus reducing the magnetization of the NPs. We also probe the coercivity of the NPs by using the mixed coercive Kneller and Luborsky model. The calculated results indicate that the coercivity rises monotonously with the particle size, and are well matched with the experimental ones.

  20. Implementation of the Graduated Cylindrical Shell Model for the Three-dimensional Reconstruction of Coronal Mass Ejections

    Science.gov (United States)

    Thernisien, A.

    2011-06-01

    The graduated cylindrical shell (GCS) model developed by Thernisien et al. has been used with the goal of studying the three-dimensional morphology, position, and kinematics of coronal mass ejections observed by coronagraphs. These studies focused more on the results rather than the details of the model itself. As more researchers begin to use the model, it becomes necessary to provide a deeper discussion on how it is derived, which is the purpose of this paper. The model is built using the following features and constraints: (1) the legs are conical, (2) the front is pseudo-circular, (3) the cross section is circular, and (4) it expands in a self-similar way. We derive the equation of the model from these constraints. We also show that the ice-cream cone model is a limit of the GCS when the two legs overlap completely. Finally, we provide formulae for the calculation of various geometrical dimensions, such as angular width and aspect ratio, as well as the pseudo-code that is used for its computer implementation.

  1. IMPLEMENTATION OF THE GRADUATED CYLINDRICAL SHELL MODEL FOR THE THREE-DIMENSIONAL RECONSTRUCTION OF CORONAL MASS EJECTIONS

    International Nuclear Information System (INIS)

    Thernisien, A.

    2011-01-01

    The graduated cylindrical shell (GCS) model developed by Thernisien et al. has been used with the goal of studying the three-dimensional morphology, position, and kinematics of coronal mass ejections observed by coronagraphs. These studies focused more on the results rather than the details of the model itself. As more researchers begin to use the model, it becomes necessary to provide a deeper discussion on how it is derived, which is the purpose of this paper. The model is built using the following features and constraints: (1) the legs are conical, (2) the front is pseudo-circular, (3) the cross section is circular, and (4) it expands in a self-similar way. We derive the equation of the model from these constraints. We also show that the ice-cream cone model is a limit of the GCS when the two legs overlap completely. Finally, we provide formulae for the calculation of various geometrical dimensions, such as angular width and aspect ratio, as well as the pseudo-code that is used for its computer implementation.

  2. Investigation of the rotational nuclei 167168Hf and 170171W and the shell-model nucleus 26Mg

    International Nuclear Information System (INIS)

    Arciszewski, H.F.R.

    1984-01-01

    Two gamma-gamma coincidence experiments on neighbouring nuclei that exhibit the backbending phenomenon are described. The first experiment performed with the cyclotron of the KVI at Groningen is an investigation of 167 Hf and 168 Hf, whereas in the second experiment, performed at the cyclotron facility of Louvain University, high spin states are studied and compared with predictions of the cranked shell model. A new method for the correction of the large background of Compton-scattered events is described. Apart from this, an investigation of the single particle (d,p) transfer reaction at 26 Mg has been performed with the van de Graaff tandem accelerator at 14 MeV. Specroscopic factors are presented for many levels up to an excitation energy of 8 MeV. Several new spin assignments could be made. (Auth.)

  3. New development of the projected shell model and description of low-lying collective states in transitional nuclei

    International Nuclear Information System (INIS)

    Chen, F. Q.; Sun, Y.

    2013-01-01

    Description of the interplay between different nuclear shapes is an interesting but challenging problem. The original projected shell model (PSM) is applicable to nuclei with fixed shapes. We extend the PSM by superimposing (angular-momentum- and particle-number-) projected product wave functions in the spirit of the generate coordinate method. With this development, the Gd isotopes across the N = 90 region are studied, and the results indicate spectroscopic features of shape phase transition with varying neutron number. In order to illustrate the shape distribution in microscopic wave functions, we introduce a deformation representation and show that the collectively excited K π = 0 + states in the Gd isotopes have characters of shape vibration. (authors)

  4. Application of shell model with the modified surface delta interaction to 42Ca and 42Sc nuclei

    International Nuclear Information System (INIS)

    Jasielska, A.; Wiktor, S.

    1975-01-01

    The shell model with MSDI residual interaction is used to investigate properties of levels in the 42 Ca and 42 Sc nuclei. The 40 Ca core with two active outer nucleons is assumed. The energy matrices are diagonalized and the calculated level schemes for both 42 Ca and 42 Sc nuclei are presented. In both nuclei the density of the calculated levels is significantly less than of the observed levels. This fact leads to the conclusion, that some core excitation modes play an important role in the formation of low-lying states in the 42 Ca and 42 Sc nuclei. The calculated eigenvalues and eigenvectors of the states below 5 MeV are given. (author)

  5. Shell model calculation of the nuclear moments of 9Li in a 2hω space

    International Nuclear Information System (INIS)

    Chang, Y.; Meder, M.R.

    1984-01-01

    A recent measurement of the magnitude of quadrupole moment of the ground state of 9 Li, Q( 9 Li), finds that Vertical BarQ( 9 Li)/Q( 7 Li)Vertical Bar = 0.88 +- 0.18. A variety of shell-model calculations, using p-shell wave functions, predict Q( 9 Li)approx. =1.3Q( 7 Li) and yield quadrupole moments whose magnitudes are approximately half the experimental values. Agreement between theory and experiment is improved when effective charges are used, although the results are still not completely satisfactory. A calculation of the wave functions of the low-lying states of 7 Li and 9 Li using a modified version of the Sussex matrix elements in a model space, including all 0hω and 2hω excitations, has been performed. The resulting value for Q( 9 Li) was -3.46 fm 2 as ray transitions in /sup 52,53/Cr and /sup 54,55/Mn have been observed using 7 Li( 51 V,xn yp zα γ) fusion-evaporation reactions and γ-particle coincidence techniques. The experiment involved the same reaction at the same center-of-mass energy as the earlier work of Poletti et al., but with target and projectile interchanged. In the present work, eight additional transitions have been identified as occurring in 52 Cr. This provides corroboration of results obtained more recently via 50 Ti(α,2nγ) 52 Cr reaction studies. A simple, efficient approach to the spectroscopy of weakly populated nuclear states which provides for unambiguous isotopic assignments is thus demonstrated

  6. FRACTIONAL CRYSTALLIZATION OF HANFORD SINGLE-SHELL TANK WASTES. A MODELING APPROACH

    International Nuclear Information System (INIS)

    HAMILTON, D.W.

    2006-01-01

    The Hanford site has 149 underground single-shell tanks (SST) storing mostly soluble, multi-salt, mixed wastes resulting from Cold War era weapons material production. These wastes must be retrieved and the salts immobilized before the tanks can be closed to comply with an overall site closure consent order entered into by the U.S. Department of Energy (DOE), the Environmental Protection Agency, and Washington State. Water will be used to retrieve the wastes and the resulting solution will be pumped to the proposed treatment process where a high curie (primarily 137 Cs) waste fraction will be separated from the other waste constituents. The separated waste streams will then be vitrified to allow for safe storage as an immobilized high level waste, or low level waste, borosilicate glass. Fractional crystallization, a common unit operation for production of industrial chemicals and pharmaceuticals, was proposed as the method to separate the salt wastes; it works by evaporating excess water until the solubilities of various species in the solution are exceeded (the solubility of a particular species depends on its concentration, temperature of the solution, and the presence of other ionic species in the solution). By establishing the proper conditions, selected pure salts can be crystallized and separated from the radioactive liquid phase

  7. Thin-shell wormholes in dilaton gravity

    International Nuclear Information System (INIS)

    Eiroa, Ernesto F.; Simeone, Claudio

    2005-01-01

    In this work we construct charged thin-shell Lorentzian wormholes in dilaton gravity. The exotic matter required for the construction is localized in the shell and the energy conditions are satisfied outside the shell. The total amount of exotic matter is calculated and its dependence with the parameters of the model is analyzed

  8. Studies of dust shells around stars

    International Nuclear Information System (INIS)

    Bedijn, P.J.

    1977-01-01

    This thesis deals with some aspects of circumstellar dust shells. This dust shell, emitting infrared radiation, is described by way of its absorptive and emissive properties as well as by the transfer of radiation through the dust shell itself. Model calculations are compared to experimental results and agree reasonably well. The author also discusses the dynamics of the extended shells of gas and dust around newly formed stars

  9. Shells on elastic foundations

    International Nuclear Information System (INIS)

    Das, Y.C.; Kedia, K.K.

    1977-01-01

    No realistic analytical work in the area of Shells on Elastic Foundations has been reported in the literature. Various foundation models have been proposed by several authors. These models involve one or more than one parameters to characterise the foundation medium. Some of these models cannot be used to derive the basic equations governing the behaviour of shells on elastic foundations. In the present work, starting from an elastic continuum hypothesis, a mathematical model for foundation has been derived in curvilinear orthogonal coordinates by the help of principle of virtual displacements, treating one of the virtual displacements as known to satisfy certain given conditions at its edge surfaces. In this model, several foundation parameters can be considered and it can also be used for layered medium of both finite and infinite thickness. (Auth.)

  10. Application of the Multi-Doorway Continuum Shell Model to the Magnetic Dipole Strength Distribution in 58Ni

    Science.gov (United States)

    Spangenberger, H.; Beck, F.; Richter, A.

    The usual continuum shell model is extended so as to include a statistical treatment of multi-doorway processes. The total configuration space of the nuclear reaction problem is subdivided into the primary doorway states which are coupled by the initial excitation to the nuclear ground state and the secondary doorway states which represent the complicated nature of multi-step reactions. The latter are evaluated within the exciton model which gives the coupling widths between the various finestructure subspaces. This coupling is determined by a statistical factor related to the exciton model and a dynamical factor given by the interaction matrix elements of the interacting excitons. The whole structure defines the multi-doorway continuum shell model. In this work it is applied to the highly fragmented magnetic dipole strength in 58Ni observed in high resolution electron scattering.Translated AbstractAnwendung des Multi-Doorway-Kontinuum-Schalenmodells auf die Verteilung der magnetischen Dipolstärke von 58NiDas Kontinuum-Schalenmodell wurde so erweitert, daß auch statistische Multi-Doorway-Prozesse berücksichtigt werden können. Hierzu wird der Konfigurationsraum unterteilt in den Raum der primären Doorway-Zustände, die direkt aus dem Grundzustand angeregt werden, und den der sekundären Doorway-Zustände, die die komplizierte Struktur der Multi-Step-Reaktionen repräsentieren. Während die primären Doorway-Zustände inclusive ihrer Anregungen mittels üblicher Schalenmodellmethoden beschrieben werden können, werden die sekundären Doorway-Zustände sowie ihre verschiedenen Kopplungen im Rahmen des Exciton-Modells behandelt. Diese Kopplungen sind durch einen aus dem Exciton-Modell resultierenden Faktor sowie durch einen dynamischen Faktor bestimmt, der sich aus dem Matrixelement der wechselwirkenden Excitonen berechnet. Die Struktur der Kopplungen definiert das Multi-Doorway-Kontinuum-Schalenmodell, das hier auf die Beschreibung der stark fragmentierten

  11. LANL* V1.0: a radiation belt drift shell model suitable for real-time and reanalysis applications

    Directory of Open Access Journals (Sweden)

    J. Koller

    2009-07-01

    Full Text Available We describe here a new method for calculating the magnetic drift invariant, L*, that is used for modeling radiation belt dynamics and for other space weather applications. L* (pronounced L-star is directly proportional to the integral of the magnetic flux contained within the surface defined by a charged particle moving in the Earth's geomagnetic field. Under adiabatic changes to the geomagnetic field L* is a conserved quantity, while under quasi-adiabatic fluctuations diffusion (with respect to a particle's L* is the primary term in equations of particle dynamics. In particular the equations of motion for the very energetic particles that populate the Earth's radiation belts are most commonly expressed by diffusion in three dimensions: L*, energy (or momentum, and pitch angle (the dot product of velocity and the magnetic field vector. Expressing dynamics in these coordinates reduces the dimensionality of the problem by referencing the particle distribution functions to values at the magnetic equatorial point of a magnetic "drift shell" (or L-shell irrespective of local time (or longitude. While the use of L* aids in simplifying the equations of motion, practical applications such as space weather forecasting using realistic geomagnetic fields require sophisticated magnetic field models that, in turn, require computationally intensive numerical integration. Typically a single L* calculation can require on the order of 105 calls to a magnetic field model and each point in the simulation domain and each calculated pitch angle has a different value of L*. We describe here the development and validation of a neural network surrogate model for calculating L* in sophisticated geomagnetic field models with a high degree of fidelity at computational speeds that are millions of times faster than direct numerical field line mapping and integration. This new surrogate model has

  12. Ab-Initio-Based Kinetic Modeling to Understand RAFT Exchange: The Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.

    Science.gov (United States)

    Desmet, Gilles B; De Rybel, Nils; Van Steenberge, Paul H M; D'hooge, Dagmar R; Reyniers, Marie-Françoise; Marin, Guy B

    2018-01-01

    Ab-initio-calculated rate coefficients for addition and fragmentation in reversible-addition fragmentation chain transfer (RAFT) polymerization of styrene with 2-cyano-2-propyl dodecyl trithiocarbonate initiated by azobisisobutyronitrile allow the reliable simulation of the experimentally observed conversion, number average chain length, and dispersity. The rate coefficient for addition of a macroradical R i to the macroRAFT agent R i X at 333 K (6.8 10 4 L mol -1 s -1 ) is significantly lower than to the initial RAFT agent R 0 X (3.2 10 6 L mol -1 s -1 ), mainly due to a difference in activation energy (15.4 vs 3.0 kJ mol -1 ), which causes the dispersity to spike in the beginning of the polymerization. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Refined 2D and Exact 3D Shell Models for the Free Vibration Analysis of Single- and Double-Walled Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Salvatore Brischetto

    2015-12-01

    Full Text Available The present paper talks about the free vibration analysis of simply supported Single- and Double-Walled Carbon Nanotubes (SWCNTs and DWCNTs. Refined 2D Generalized Differential Quadrature (GDQ shell methods and an exact 3D shell model are compared. A continuum approach (based on an elastic three-dimensional shell model is used for natural frequency investigation of SWCNTs and DWCNTs. SWCNTs are defined as isotropic cylinders with an equivalent thickness and Young modulus. DWCNTs are defined as two concentric isotropic cylinders (with an equivalent thickness and Young modulus which can be linked by means of the interlaminar continuity conditions or by means of van der Waals interactions. Layer wise approaches are mandatory for the analysis of van der Waals forces in DWCNTs. The effect of van der Waals interaction between the two cylinders is shown for different DWCNT lengths, diameters and vibration modes. The accuracy of beam models and classical 2D shell models in the free vibration analysis of SWCNTs and DWCNTs is also investigated.

  14. The Sort on Radioactive Waste Type model: A method to sort single-shell tanks into characteristic groups

    International Nuclear Information System (INIS)

    Hill, J.G.; Simpson, B.C.

    1994-04-01

    The Sort on Radioactive Waste Type (SORWT) model presents a method to categorize Hanford Site single-shell tanks (SSTs) into groups of tank expected to exhibit similar chemical and physical characteristics based on their major waste types and processing histories. This model has identified 29 different waste-type groups encompassing 135 of the 149 SSTs and 93% of the total waste volume in SSTs. The remaining 14 SSTs and associated wastes could not be grouped according to the established criteria and were placed in an ungrouped category. This letter report will detail the assumptions and methodologies used to develop the SORWT model and present the grouping results. In the near future, the validity of the predicted groups will be statistically tested using analysis of variance of characterization data obtained from recent (post-1989) core sampling and analysis activities. In addition, the SORWT model will be used to project the nominal waste characteristics of entire waste type groups that have some recent characterization data available. These subsequent activities will be documented along with these initial results in a comprehensive, formal PNL report cleared for public release by September 1994

  15. Electromagnetic properties in {sup 160-170}Dy nuclei. A microscopic description by the pseudo-SU(3) shell model

    Energy Technology Data Exchange (ETDEWEB)

    Vargas, Carlos E.; Bagatella-Flores, Norma [Universidad Veracruzana, Facultad de Fisica, Veracruz (Mexico); Velazquez, Victor [Universidad Nacional Autonoma de Mexico, Facultad de Ciencias, Mexico D.F. (Mexico); Lerma-Hernandez, Sergio [Universidad Veracruzana, Facultad de Fisica, Veracruz (Mexico); Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, Mexico D.F. (Mexico)

    2017-04-15

    The large collectivity observed in the rare-earth region of the nuclear landscape is well known. The microscopic studies are difficult to perform in this region due to the enormous size of the valence spaces, a problem that can be avoided by means of the use of symmetry-based models. Here we present calculations for electromagnetic properties of {sup 160-170}Dy nuclei within the pseudo-SU(3) scheme. The model Hamiltonian includes the preserving symmetry Q.Q term and the symmetry-breaking Nilsson and pairing terms, systematically parametrized for all members of the chain. The model is used to calculate B(E2) and B(M1) inter-band transition strengths between the ground state, γ and β-bands. In addition, we present results for quadrupole moments and g factors in these rotational bands. The results show that the pseudo-SU(3) shell model is a powerful microscopic theory for a description of electromagnetic properties of states in the normal parity sector in heavy deformed nuclei. (orig.)

  16. Modeling of absorption and scattering properties of core -shell nanoparticles for application as nanoantenna in optical domain

    International Nuclear Information System (INIS)

    Devi, Jutika; Datta, Pranayee; Saikia, Rashmi

    2016-01-01

    The present paper describes the study of core-shell nanoparticles for application as nanoantenna in the optical domain. To obtain the absorption and extinction efficiencies as well as the angular distribution of the far field radiation pattern and the resonance wavelengths for these metal-dielectric, dielectric-metal and metal-metal core-shell nanoparticles in optical domain, we have used Finite Element Method based COMSOL Multiphysics Software and Mie Theory. From the comparative study of the extinction efficiencies of core-shell nanoparticles of different materials, it is found that for silica - gold core - shell nanoparticles, the resonant wavelength is greater than that of the gold - silver, silver-gold and gold-silica core - shell nanoparticles and also the radiation pattern of the silica-gold core-shell nanoparticle is the most suitable one from the point of view of directivity. The dielectric functions of the core and shell material as well as of the embedded matrix are extremely important and plays a very major role to tune the directivity and resonance wavelength. Such highly controllable parameters of the dielectric - metal core - shell nanoparticles make them suitable for efficient coupling of optical radiation into nanoscale structures for a broad range of applications in the field of communications. (paper)

  17. Modeling of absorption and scattering properties of core -shell nanoparticles for application as nanoantenna in optical domain

    Science.gov (United States)

    Devi, Jutika; Saikia, Rashmi; Datta, Pranayee

    2016-10-01

    The present paper describes the study of core-shell nanoparticles for application as nanoantenna in the optical domain. To obtain the absorption and extinction efficiencies as well as the angular distribution of the far field radiation pattern and the resonance wavelengths for these metal-dielectric, dielectric-metal and metal-metal core-shell nanoparticles in optical domain, we have used Finite Element Method based COMSOL Multiphysics Software and Mie Theory. From the comparative study of the extinction efficiencies of core-shell nanoparticles of different materials, it is found that for silica - gold core - shell nanoparticles, the resonant wavelength is greater than that of the gold - silver, silver-gold and gold-silica core - shell nanoparticles and also the radiation pattern of the silica-gold core-shell nanoparticle is the most suitable one from the point of view of directivity. The dielectric functions of the core and shell material as well as of the embedded matrix are extremely important and plays a very major role to tune the directivity and resonance wavelength. Such highly controllable parameters of the dielectric - metal core - shell nanoparticles make them suitable for efficient coupling of optical radiation into nanoscale structures for a broad range of applications in the field of communications.

  18. Pearl-necklace structures in core-shell molecular brushes: Experiments, Monte Carlo simulations and self-consistent field modeling

    NARCIS (Netherlands)

    Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.

    2008-01-01

    We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)

  19. DOUBLE-SHELL TANK (DST) HYDROXIDE DEPLETION MODEL FOR CARBON DIOXIDE ABSORPTION

    International Nuclear Information System (INIS)

    OGDEN DM; KIRCH NW

    2007-01-01

    This document generates a supernatant hydroxide ion depletion model based on mechanistic principles. The carbon dioxide absorption mechanistic model is developed in this report. The report also benchmarks the model against historical tank supernatant hydroxide data and vapor space carbon dioxide data. A comparison of the newly generated mechanistic model with previously applied empirical hydroxide depletion equations is also performed

  20. Modelling the carbon AGB star R Sculptoris. Constraining the dust properties in the detached shell based on far-infrared and sub-millimeter observations

    Science.gov (United States)

    Brunner, M.; Maercker, M.; Mecina, M.; Khouri, T.; Kerschbaum, F.

    2018-06-01

    Context. On the asymptotic giant branch (AGB), Sun-like stars lose a large portion of their mass in an intensive wind and enrich the surrounding interstellar medium with nuclear processed stellar material in the form of molecular gas and dust. For a number of carbon-rich AGB stars, thin detached shells of gas and dust have been observed. These shells are formed during brief periods of increased mass loss and expansion velocity during a thermal pulse, and open up the possibility to study the mass-loss history of thermally pulsing AGB stars. Aims: We study the properties of dust grains in the detached shell around the carbon AGB star R Scl and aim to quantify the influence of the dust grain properties on the shape of the spectral energy distribution (SED) and the derived dust shell mass. Methods: We modelled the SED of the circumstellar dust emission and compared the models to observations, including new observations of Herschel/PACS and SPIRE (infrared) and APEX/LABOCA (sub-millimeter). We derived present-day mass-loss rates and detached shell masses for a variation of dust grain properties (opacities, chemical composition, grain size, and grain geometry) to quantify the influence of changing dust properties to the derived shell mass. Results: The best-fitting mass-loss parameters are a present-day dust mass-loss rate of 2 × 10-10 M⊙ yr-1 and a detached shell dust mass of (2.9 ± 0.3) × 10-5 M⊙. Compared to similar studies, the uncertainty on the dust mass is reduced by a factor of 4. We find that the size of the grains dominates the shape of the SED, while the estimated dust shell mass is most strongly affected by the geometry of the dust grains. Additionally, we find a significant sub-millimeter excess that cannot be reproduced by any of the models, but is most likely not of thermal origin. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

  1. Perspective: Ab initio force field methods derived from quantum mechanics

    Science.gov (United States)

    Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

    2018-03-01

    It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

  2. Simulation of nonlinear benchmarks and sheet metal forming processes using linear and quadratic solid–shell elements combined with advanced anisotropic behavior models

    Directory of Open Access Journals (Sweden)

    Wang Peng

    2016-01-01

    Full Text Available A family of prismatic and hexahedral solid‒shell (SHB elements with their linear and quadratic versions is presented in this paper to model thin 3D structures. Based on reduced integration and special treatments to eliminate locking effects and to control spurious zero-energy modes, the SHB solid‒shell elements are capable of modeling most thin 3D structural problems with only a single element layer, while describing accurately the various through-thickness phenomena. In this paper, the SHB elements are combined with fully 3D behavior models, including orthotropic elastic behavior for composite materials and anisotropic plastic behavior for metallic materials, which allows describing the strain/stress state in the thickness direction, in contrast to traditional shell elements. All SHB elements are implemented into ABAQUS using both standard/quasi-static and explicit/dynamic solvers. Several benchmark tests have been conducted, in order to first assess the performance of the SHB elements in quasi-static and dynamic analyses. Then, deep drawing of a hemispherical cup is performed to demonstrate the capabilities of the SHB elements in handling various types of nonlinearities (large displacements and rotations, anisotropic plasticity, and contact. Compared to classical ABAQUS solid and shell elements, the results given by the SHB elements show good agreement with the reference solutions.

  3. The Sort on Radioactive Waste Type Model: A method to sort single-shell tanks into characteristics groups

    International Nuclear Information System (INIS)

    Hill, J.G.; Anderson, G.S.; Simpson, B.C.

    1995-02-01

    The Sort on Radioactive Waste Type (SORWT) Model is a method to categorize Hanford Site single-shell tanks (SSTS) into groups of tanks expected to exhibit similar chemical and physical characteristics based on their major waste types and processing histories. The model has identified 24 different waste-type groups encompassing 133 of the 149 SSTs and 93% of the total waste volume in SSTS. The remaining 16 SSTs and associated wastes could not be grouped. according to the established criteria and were placed in an ungrouped category. A detailed statistical verification study has been conducted that employs analysis of variance (ANOVA) and the core sample analysis data collected since 1989. These data cover eight tanks and five SORWT groups. The verification study showed that these five SORWT groups are highly statistically significant; they represent approximately 10% of the total waste volume and 26% of the total sludge volume in SSTS. Future sampling recommendations based on the SORWT Model results include 32 core samples from 16 tanks and 18 auger samples from six tanks. Combining these data with the existing body of information will form the basis for characterizing 98 SSTs (66%). These 98 SSTs represent 78% of the total waste volume, 61% of the total sludge volume, and 88 % of the salt cake volume

  4. Modelling the structure and kinematics of the Firework nebula: The nature of the GK Persei nova shell and its jet-like feature

    Science.gov (United States)

    Harvey, E.; Redman, M. P.; Boumis, P.; Akras, S.

    2016-10-01

    Aims: The shaping mechanisms of old nova remnants are probes for several important and unexplained processes, such as dust formation and the structure of evolved star nebulae. To gain a more complete understanding of the dynamics of the GK Per (1901) remnant, an examination of symmetry of the nova shell is explored, followed by a kinematical analysis of the previously detected jet-like feature in the context of the surrounding fossil planetary nebula. Methods: Faint-object high-resolution echelle spectroscopic observations and imaging were undertaken covering the knots which comprise the nova shell and the surrounding nebulosity. New imaging from the Aristarchos telescope in Greece and long-slit spectra from the Manchester Echelle Spectrometer instrument at the San Pedro Mártir observatory in Mexico were obtained, supplemented with archival observations from several other optical telescopes. Position-velocity arrays are produced of the shell, and also individual knots, and are then used for morpho-kinematic modelling with the shape code. The overall structure of the old knotty nova shell of GK Per and the planetary nebula in which it is embedded is then analysed. Results: Evidence is found for the interaction of knots with each other and with a wind component, most likely the periodic fast wind emanating from the central binary system. We find that a cylindrical shell with a lower velocity polar structure gives the best model fit to the spectroscopy and imaging. We show in this work that the previously seen jet-like feature is of low velocity. Conclusions: The individual knots have irregular tail shapes; we propose here that they emanate from episodic winds from ongoing dwarf nova outbursts by the central system. The nova shell is cylindrical, not spherical, and the symmetry axis relates to the inclination of the central binary system. Furthermore, the cylinder axis is aligned with the long axis of the bipolar planetary nebula in which it is embedded. Thus, the

  5. MARMOSET: The Path from LHC Data to the New Standard Model via On-Shell Effective Theories

    International Nuclear Information System (INIS)

    Arkani-Hamed, Nima; Schuster, Philip; Toro, Natalia; Thaler, Jesse; Wang, Lian-Tao; Mrenna, Stephen

    2007-01-01

    We describe a coherent strategy and set of tools for reconstructing the fundamental theory of the TeV scale from LHC data. We show that On-Shell Effective Theories (OSETs) effectively characterize hadron collider data in terms of masses, production cross sections, and decay modes of candidate new particles. An OSET description of the data strongly constrains the underlying new physics, and sharply motivates the construction of its Lagrangian. Simulating OSETs allows efficient analysis of new-physics signals, especially when they arise from complicated production and decay topologies. To this end, we present MARMOSET, a Monte Carlo tool for simulating the OSET version of essentially any new-physics model. MARMOSET enables rapid testing of theoretical hypotheses suggested by both data and model-building intuition, which together chart a path to the underlying theory. We illustrate this process by working through a number of data challenges, where the most important features of TeV-scale physics are reconstructed with as little as 5 fb -1 of simulated LHC signals

  6. Development of a single cell spherical shell model for an investigation of electrical properties with a computing program

    Directory of Open Access Journals (Sweden)

    Boonlamp, M.

    2005-03-01

    Full Text Available A spherical double shell model (SDM for a single cell has been developed, using Laplace’s equation in spherical coordinates and boundary conditions. Electric field intensities and dielectric constants of each region inside and outside of the cell have been estimated. The dielectrophoretic spectrum of the real part of a complex function (Re[f ( ω] were computed using Visual Foxpro Version 6, which gave calculated values pertaining to electrical properties of the cell model as compared with experimental values. The process was repeated until the error percentile was in an acceptable range. The calculated parameters were the dielectric constants and the conductivities of the inner cytoplasm ( εic, σic, the outer cytoplasm ( εoc, σoc, the inner membrane ( εim, σim, the outer membrane ( εom, σom, the suspending solution( εs, σs and the thickness of each layer (dom, doc, dim, respectively. This computer program provides estimated values of cell electrical properties with high accuracy and required minimal computational time.

  7. MARMOSET: The Path from LHC Data to the New Standard Model via On-Shell Effective Theories

    Energy Technology Data Exchange (ETDEWEB)

    Arkani-Hamed, Nima; Schuster, Philip; Toro, Natalia; /Harvard U., Phys. Dept.; Thaler, Jesse; /UC, Berkeley /LBL, Berkeley; Wang, Lian-Tao; /Princeton U.; Knuteson, Bruce; /MIT, LNS; Mrenna, Stephen; /Fermilab

    2007-03-01

    We describe a coherent strategy and set of tools for reconstructing the fundamental theory of the TeV scale from LHC data. We show that On-Shell Effective Theories (OSETs) effectively characterize hadron collider data in terms of masses, production cross sections, and decay modes of candidate new particles. An OSET description of the data strongly constrains the underlying new physics, and sharply motivates the construction of its Lagrangian. Simulating OSETs allows efficient analysis of new-physics signals, especially when they arise from complicated production and decay topologies. To this end, we present MARMOSET, a Monte Carlo tool for simulating the OSET version of essentially any new-physics model. MARMOSET enables rapid testing of theoretical hypotheses suggested by both data and model-building intuition, which together chart a path to the underlying theory. We illustrate this process by working through a number of data challenges, where the most important features of TeV-scale physics are reconstructed with as little as 5 fb{sup -1} of simulated LHC signals.

  8. Development of surrogate models using artificial neural network for building shell energy labelling

    NARCIS (Netherlands)

    Melo, A.P.; Costola, D.; Lamberts, R.; Hensen, J.L.M.

    2014-01-01

    Surrogate models are an important part of building energy labelling programs, but these models still present low accuracy, particularly in cooling-dominated climates. The objective of this study was to evaluate the feasibility of using an artificial neural network (ANN) to improve the accuracy of

  9. Ab-initio and atomistic study of the ferroelectric properties of Cu doped potassium niobate

    Energy Technology Data Exchange (ETDEWEB)

    Koerbel, Sabine; Elsaesser, Christian [Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg (Germany)

    2011-07-01

    KNbO{sub 3} is one end member of the solid solution (K,Na)NbO{sub 3} (KNN), which has promising ferroelectric properties to become a future lead-free substitute for lead zirconate titanate Pb(Zr,Ti)O{sub 3} (PZT) in piezoelectric actors and sensors. Both KNN and PZT exhibit a phase transition with composition and a morphotropic phase boundary, at which enhanced piezoelectric coefficients are obtained. The material properties of PZT and KNN are commonly optimized by doping. E.g., CuO can be added when fabricating KNN as a sintering aid. Ab initio density functional theory and atomistic simulation using a classical shell model potential have been combined to investigate low Cu concentrations in the KNbO{sub 3}-CuNbO{sub 3} system. The atomistic model predicts a morphotropic phase boundary at a few percent Cu, analogous to the one found in the LiNbO{sub 3}-KNbO{sub 3} system.

  10. Model Based Controller Design for a Shell and Tube Heat Exchanger

    Directory of Open Access Journals (Sweden)

    S. Nithya

    2007-10-01

    Full Text Available In all the process industries the process variables like flow, pressure, level and temperature are the main parameters that need to be controlled in both set point and load changes. The transfer of heat is one of the main important operation in the heat exchanger .The transfer of heat may be fluid to fluid, gas to gas i.e. in the same phase or the phase change can occur on either side of the heat exchanger. The control of heat exchanger is complex due to its nonlinear dynamics. For this nonlinear process of a heat exchanger the model is identified to be First Order plus Dead Time (FOPDT.The Internal Model Control (IMC is one of the model predictive control methods based on the predictive output of the process model. The conventional controller tuning is compared with IMC techniques and it found to be suitable for heat exchanger than the conventional PI tuning.

  11. Inner shell coulomb ionization by heavy charged particles studied by the SCA model

    International Nuclear Information System (INIS)

    Hansteen, J.M.

    1976-06-01

    An outline is given of the development of and some achievements hitherto gained from the semi-classical approximation (SCA) model of atomic Coulomb excitation by heavy charged particles. A few very recent results (1975-1976) are incorporated in the discussion. The SCA model has by now reached a mature state. Hence it seems reasonable to regard the atomic Coulomb excitation phenomenon as part of the extremely complicated excitation mechanism operative in the general ion-atom collision. A clear understanding of the complicated X-ray producing mechanisms in heavy-ion-atom collisions is lacking at present. Despite these facts, the conceptually simple SCA model has furthered our understanding far beyond initial expectations. Moreover, this model has at the same time provided a well-founded starting point for continued researches in this rapidly expanding field of physics. (JIW)

  12. Acoustic coupling of two parallel shells in compressible fluid

    International Nuclear Information System (INIS)

    Gerges, S.N.Y.

    1982-01-01

    Modifications are done in the acoustic impedance for a vibrating shell, due to the pressure of another similar shell. The multi-analysis method of scattering is used. The results of the impedance in function of the shell radius, the wave length, the distance between the shell axis and its vibration models are presented. (E.G.) [pt

  13. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-21

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  14. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2016-01-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  15. Study of spinodal decomposition and formation of nc-Al2O3/ZrO2 nanocomposites by combined ab initio density functional theory and thermodynamic modeling

    International Nuclear Information System (INIS)

    Sheng, S.H.; Zhang, R.F.; Veprek, S.

    2011-01-01

    Using ab initio density functional theory, the equilibrium properties, such as the total energy, the molar volume, the bulk modulus and its first derivative, as well as the formation enthalpy of monoclinic ZrO 2 and hexagonal α-Al 2 O 3 phases, were calculated and compared with the published theoretical and experimental data. Based on the good agreement of these data, we calculated the lattice instabilities of hypothetical binary hexagonal Zr 2 O 3 and monoclinic AlO 2 , and the interaction parameters of ternary Zr 1-x Al x O y solid solutions. The binodal and spinodal diagrams were then constructed to predict the possibility of the formation of oxide-based nanocomposites which may display hardness enhancement above that of the solid solutions. It is shown that exponential dependence of the interaction parameter on temperature yields the most reliable results. The system should undergo spinodal phase segregation within the composition range that is relevant for the formation of hard or superhard nanocomposites with high thermal and oxidation stability, which are important for their applications.

  16. 2.5D global-disk oscillation models of the Be shell star ζ Tauri. I. Spectroscopic and polarimetric analysis

    Science.gov (United States)

    Escolano, C.; Carciofi, A. C.; Okazaki, A. T.; Rivinius, T.; Baade, D.; Štefl, S.

    2015-04-01

    Context. A large number of Be stars exhibit intensity variations of their violet and red emission peaks in their H i lines observed in emission. This is the so-called V/R phenomenon, usually explained by the precession of a one-armed spiral density perturbation in the circumstellar disk. That global-disk oscillation scenario was confirmed, both observationally and theoretically, in the previous series of two papers analyzing the Be shell star ζ Tauri. The vertically averaged (2D) global-disk oscillation model used at the time was able to reproduce the V/R variations observed in Hα, as well as the spatially resolved interferometric data from AMBER/VLTI. Unfortunately, that model failed to reproduce the V/R phase of Br15 and the amplitude of the polarization variation, suggesting that the inner disk structure predicted by the model was incorrect. Aims: The first aim of the present paper is to quantify the temporal variations of the shell-line characteristics of ζ Tauri. The second aim is to better understand the physics underlying the V/R phenomenon by modeling the shell-line variations together with the V/R and polarimetric variations. The third aim is to test a new 2.5D disk oscillation model, which solves the set of equations that describe the 3D perturbed disk structure but keeps only the equatorial (i.e., 2D) component of the solution. This approximation was adopted to allow comparisons with the previous 2D model, and as a first step toward a future 3D model. Methods: We carried out an extensive analysis of ζ Tauri's spectroscopic variations by measuring various quantities characterizing its Balmer line profiles: red and violet emission peak intensities (for Hα, Hβ, and Br15), depth and asymmetry of the shell absorption (for Hβ, Hγ, and Hδ), and the respective position (i.e., radial velocity) of each component. We attempted to model the observed variations by implementing in the radiative transfer code HDUST the perturbed disk structure computed with a

  17. Model stars with degenerate dwarf cores and helium-burning shells - A stationary-burning approximation

    Energy Technology Data Exchange (ETDEWEB)

    Iben, I. Jr.; Tutukov, A.V. (Illinois Univ., Urbana (USA); Astronomicheskii Sovet, Moscow (USSR))

    1989-07-01

    The characteristics of model stars consisting of a degenerate dwarf core and an envelope which is burning a nuclear fuel or fuels in its interior are explored. The models are relevant to stars which are accreting matter from a companion, to single stars in late stages of evolution, to stripped noninteracting remnants of binary star evolution, and to merging and merged degenerate dwarfs. For any given mass and choice of nuclear fuels, a sequence of models is constructed which differ with respect to the mass of the degenerate core and the envelope characteristics. Each sequence has at least three distinct branches: a degenerate dwarf branch along which envelope mass increases with decreasing luminosity, a plateau branch characterized by a very small envelope mass and by a nearly constant luminosity which reaches the maximum achievable value for the sequence, and an asymptotic giant branch which is at the lowest temperatures achievable and along which envelope mass decreases with increasing luminosity. 78 refs.

  18. Model stars with degenerate dwarf cores and helium-burning shells - A stationary-burning approximation

    International Nuclear Information System (INIS)

    Iben, I. Jr.; Tutukov, A.V.

    1989-01-01

    The characteristics of model stars consisting of a degenerate dwarf core and an envelope which is burning a nuclear fuel or fuels in its interior are explored. The models are relevant to stars which are accreting matter from a companion, to single stars in late stages of evolution, to stripped noninteracting remnants of binary star evolution, and to merging and merged degenerate dwarfs. For any given mass and choice of nuclear fuels, a sequence of models is constructed which differ with respect to the mass of the degenerate core and the envelope characteristics. Each sequence has at least three distinct branches: a degenerate dwarf branch along which envelope mass increases with decreasing luminosity, a plateau branch characterized by a very small envelope mass and by a nearly constant luminosity which reaches the maximum achievable value for the sequence, and an asymptotic giant branch which is at the lowest temperatures achievable and along which envelope mass decreases with increasing luminosity. 78 refs

  19. Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials

    International Nuclear Information System (INIS)

    Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.

    2002-11-01

    We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)

  20. Finite-time singularities and flow regularization in a hydromagnetic shell model at extreme magnetic Prandtl numbers

    International Nuclear Information System (INIS)

    Nigro, G; Carbone, V

    2015-01-01

    Conventional surveys on the existence of singularities in fluid systems for vanishing dissipation have hitherto tried to infer some insight by searching for spatial features developing in asymptotic regimes. This approach has not yet produced a conclusive answer. One of the difficulties preventing us from getting a definitive answer is the limitations of direct numerical simulations which do not yet have a high enough resolution so far as to properly describe spatial fine structures in asymptotic regimes. In this paper, instead of searching for spatial details, we suggest seeking a principle, that would be able to discriminate between singular or not-singular behavior, among the integral and purely dynamical properties of a fluid system. We investigate the singularities developed by a hydromagnetic shell model during the magnetohydrodynamic turbulent cascade. Our results show that when the viscosity is equal to the magnetic diffusivity (unit magnetic Prandtl number) singularities appear in a finite time. A complex behavior is observed at extreme magnetic Prandtl numbers. In particular, the singularities persist in the limit of vanishing viscosity, while a complete regularization is observed in the limit of vanishing diffusivity. This dynamics is related to differences between the magnetic and the kinetic energy cascades towards small scales. Finally a comparison between the three-dimensional and the two-dimensional cases leads to conjecture that the existence of singularities may be related to the conservation of different ideal invariants. (paper)

  1. Calculated Electronic Behavior and Spectrum of Mg+@C60 Using a Simple Jellium-shell Model

    Directory of Open Access Journals (Sweden)

    H. A. Schuessler

    2004-11-01

    Full Text Available Abstract: We present a method for calculating the energy levels and wave functions of any atom or ion with a single valence electron encapsulated in a Fullerene cage using a jelluim-shell model. The valence electron-core interaction is represented by a one-body pseudo-potential obtained through density functional theory with strikingly accurate parameters for Mg+ and which reduces to a purely Coulombic interaction in the case of H. We find that most energy states are affected little by encapsulation. However, when either the electron in the non-encapsulated species has a high probability of being near the jellium cage, or when the cage induces a maximum electron probability density within it, the energy levels shift considerably. Mg+ shows behavior similar to that of H, but since its wave functions are broader, the changes in its energy levels from encapsulation are slightly more pronounced. Agreement with other computational work as well as experiment is excellent and the method presented here is generalizable to any encapsulated species where a one-body electronic pseudo-potential for the free atom (or ion is available. Results are also presented for off-center hydrogen, where a ground state energy minimum of -14.01 eV is found at a nuclear displacement of around 0.1 Å.

  2. Shell-model computed cross sections for charged-current scattering of astrophysical neutrinos off 40Ar

    Science.gov (United States)

    Kostensalo, Joel; Suhonen, Jouni; Zuber, K.

    2018-03-01

    Charged-current (anti)neutrino-40Ar cross sections for astrophysical neutrinos have been calculated. The initial and final nuclear states were calculated using the nuclear shell model. The folded solar-neutrino scattering cross section was found to be 1.78 (23 ) ×10-42cm2 , which is higher than what the previous papers have reported. The contributions from the 1- and 2- multipoles were found to be significant at supernova-neutrino energies, confirming the random-phase approximation (RPA) result of a previous study. The effects of neutrino flavor conversions in dense stellar matter (matter oscillations) were found to enhance the neutrino-scattering cross sections significantly for both the normal and inverted mass hierarchies. For the antineutrino scattering, only a small difference between the nonoscillating and inverted-hierarchy cross sections was found, while the normal-hierarchy cross section was 2-3 times larger than that of the nonoscillating cross section, depending on the adopted parametrization of the Fermi-Dirac distribution. This property of the supernova-antineutrino signal could probably be used to distinguish between the two hierarchies in megaton LAr detectors.

  3. Modelling loading and break-up of RC structure due to internal explosion of fragmenting shells

    NARCIS (Netherlands)

    Weerheijm, J.; Stolz, A.; Riedel, W.; Mediavilla Varas, J.

    2012-01-01

    The Klotz Group (KG), an international group of experts on explosion safety, investigates the debris throw hazard associated with the accidental detonation of ammunition in reinforced concrete (RC-) structures. Experiments are combined with engineering models but also with results of advanced

  4. Modelling loading and break-up of RC structure due to internal explosion of fragmenting shells

    NARCIS (Netherlands)

    Weerheijm, J.; Stolz, A.; Riedel, W.; Mediavilla, J.

    2012-01-01

    The Klotz Group (KG), an mtemational group of experts on explosion safety, investigates the debris throw hazard associated with the accidental detonation of ammunition in reinforced concrete (RC-) structures. Experiments are combined with engineering models but also with results of advanced

  5. Cluster model of s- and p-shell ΛΛ hypernuclei

    Indian Academy of Sciences (India)

    simplifications the use of cluster model to S = −2 systems has given ..... constructed from Nijmegen soft-core NSC97e potential and are denoted as V e1. ΛΛ ..... This convergence of results reinforces the confidence in the methodology of all the.

  6. Determination of pyrolysis characteristics and kinetics of palm kernel shell using TGA–FTIR and model-free integral methods

    International Nuclear Information System (INIS)

    Ma, Zhongqing; Chen, Dengyu; Gu, Jie; Bao, Binfu; Zhang, Qisheng

    2015-01-01

    Highlights: • Model-free integral kinetics method and analytical TGA–FTIR were conducted on pyrolysis process of PKS. • The pyrolysis mechanism of PKS was elaborated. • Thermal stability was established: lignin > cellulose > xylan. • Detailed compositions in the volatiles of PKS pyrolysis were determinated. • The interaction of biomass three components led to the fluctuation of activation energy in PKS pyrolysis. - Abstract: Palm kernel shell (PKS) from palm oil production is a potential biomass source for bio-energy production. A fundamental understanding of PKS pyrolysis behavior and kinetics is essential to its efficient thermochemical conversion. The thermal degradation profile in derivative thermogravimetry (DTG) analysis shown two significant mass-loss peaks mainly related to the decomposition of hemicellulose and cellulose respectively. This characteristic differentiated with other biomass (e.g. wheat straw and corn stover) presented just one peak or accompanied with an extra “shoulder” peak (e.g. wheat straw). According to the Fourier transform infrared spectrometry (FTIR) analysis, the prominent volatile components generated by the pyrolysis of PKS were CO 2 (2400–2250 cm −1 and 586–726 cm −1 ), aldehydes, ketones, organic acids (1900–1650 cm −1 ), and alkanes, phenols (1475–1000 cm −1 ). The activation energy dependent on the conversion rate was estimated by two model-free integral methods: Flynn–Wall–Ozawa (FWO) and Kissinger–Akahira–Sunose (KAS) method at different heating rates. The fluctuation of activation energy can be interpreted as a result of interactive reactions related to cellulose, hemicellulose and lignin degradation, occurred in the pyrolysis process. Based on TGA–FTIR analysis and model free integral kinetics method, the pyrolysis mechanism of PKS was elaborated in this paper

  7. FEM Modelling of Lateral-Torsional Buckling Using Shell and Solid Elements

    DEFF Research Database (Denmark)

    Valeš, Jan; Stan, Tudor-Cristian

    2017-01-01

    The paper describes two methods of FEM modelling of I-section beams loaded by bending moments. Series of random realizations with initial imperfections following the first eigenmode of lateral-torsional buckling were created. Two independent FEM software products were used for analyses of resista...... of resistance. At the end the difference and correlation between the results as well as advantages and disadvantages of both methods are discussed....

  8. Effects of rotation on crystal settling in a terrestrial magma ocean: Spherical shell model

    Science.gov (United States)

    Maas, C.; Hansen, U.

    2015-12-01

    Like Moon or Mars, Earth experienced one or several deep magma ocean periods of globalextent in a later stage of its accretion. The crystallization of these magma oceans is of keyimportance for the chemical structure of Earth, the mantle evolution and the onset of platetectonics. Due to the fast rotation of early Earth and the small magma viscosity, rotationprobably had a profound effect on differentiation processes. For example, Matyska et al.[1994] propose that the distribution of heterogeneities like the two large low shear velocityprovinces (LLSVP) at the core mantle boundary is influenced by rotational dynamicsof early Earth. Further Garnero and McNamara [2008] suggest that the LLSVPs arevery long-living anomalies, probably reaching back to the time of differentiation andsolidification of Earth. However, nearly all previous studies neglect the effects of rotation.In our previous work using a Cartesian model, a strong influence of rotation as well asof latitude on the differentiation processes in an early magma ocean was revealed. Weshowed that crystal settling in an early stage of magma ocean crystallization cruciallydepends on latitude as well as on rotational strength and crystal density.In order to overcome the restrictions as to the geometry of the Cartesian model, we arecurrently developing a spherical model to simulate crystal settling in a rotating sphericalshell. This model will allow us not only to investigate crystal settling at the poles andthe equator, but also at latitudes in-between these regions, as well as the migration ofcrystals between poles and equator. ReferencesE. J. Garnero and A. K. McNamara. Structure and dynamics of earth's lower mantle.Science, 320(5876):626-628, 2008.C. Matyska, J. Moser, and D. A. Yuen. The potential influence of radiative heat transferon the formation of megaplumes in the lower mantle. Earth and Planetary ScienceLetters, 125(1):255-266, 1994.

  9. Prediction of ratcheting behaviour of 304 SS cylindrical shell using the Chaboche model

    International Nuclear Information System (INIS)

    Lee, Hyeong-Yeon; Kim, Jong Bum; Lee, Jae-Han; Yoo, Bong

    1997-01-01

    Ratcheting, that is, a progressive cyclic inelastic deformation can occur in a component subjected to thermal secondary stress, mechanical stress or both in the presence of a primary stress. The circumferential plastic strain may be accumulated with the increase of the number of cycles when a cylinder is subjected to a temperature front moving cyclically in the axial direction. This phenomenon of liquid surface induced thermal ratcheting is important in the design of liquid metal reactor. The ratcheting behaviour of a thin-walled 304 stainless steel cylinder under axially moving temperature distribution was analyzed using the constitutive theory of Chaboche. The constitutive model was implemented as a user subroutine of ABAQUS and it was verified through the comparison with the exact solutions for the uniaxial cyclic loading and test results available in the literature for the cylinder. In addition, ratcheting in pressurized push-pull pipes under loading conditions of ± 1% axial strain with steady hoop stress was analyzed with Chaboche model. It is shown that the elastic-plastic analysis using Chaboche model can evaluate properly the progressive strain accumulation under secondary cyclic loads. (author). 10 refs, 11 figs., 1 tab

  10. Three dimensional adaptive mesh refinement on a spherical shell for atmospheric models with lagrangian coordinates

    Science.gov (United States)

    Penner, Joyce E.; Andronova, Natalia; Oehmke, Robert C.; Brown, Jonathan; Stout, Quentin F.; Jablonowski, Christiane; van Leer, Bram; Powell, Kenneth G.; Herzog, Michael

    2007-07-01

    One of the most important advances needed in global climate models is the development of atmospheric General Circulation Models (GCMs) that can reliably treat convection. Such GCMs require high resolution in local convectively active regions, both in the horizontal and vertical directions. During previous research we have developed an Adaptive Mesh Refinement (AMR) dynamical core that can adapt its grid resolution horizontally. Our approach utilizes a finite volume numerical representation of the partial differential equations with floating Lagrangian vertical coordinates and requires resolving dynamical processes on small spatial scales. For the latter it uses a newly developed general-purpose library, which facilitates 3D block-structured AMR on spherical grids. The library manages neighbor information as the blocks adapt, and handles the parallel communication and load balancing, freeing the user to concentrate on the scientific modeling aspects of their code. In particular, this library defines and manages adaptive blocks on the sphere, provides user interfaces for interpolation routines and supports the communication and load-balancing aspects for parallel applications. We have successfully tested the library in a 2-D (longitude-latitude) implementation. During the past year, we have extended the library to treat adaptive mesh refinement in the vertical direction. Preliminary results are discussed. This research project is characterized by an interdisciplinary approach involving atmospheric science, computer science and mathematical/numerical aspects. The work is done in close collaboration between the Atmospheric Science, Computer Science and Aerospace Engineering Departments at the University of Michigan and NOAA GFDL.

  11. Three dimensional adaptive mesh refinement on a spherical shell for atmospheric models with lagrangian coordinates

    International Nuclear Information System (INIS)

    Penner, Joyce E; Andronova, Natalia; Oehmke, Robert C; Brown, Jonathan; Stout, Quentin F; Jablonowski, Christiane; Leer, Bram van; Powell, Kenneth G; Herzog, Michael

    2007-01-01

    One of the most important advances needed in global climate models is the development of atmospheric General Circulation Models (GCMs) that can reliably treat convection. Such GCMs require high resolution in local convectively active regions, both in the horizontal and vertical directions. During previous research we have developed an Adaptive Mesh Refinement (AMR) dynamical core that can adapt its grid resolution horizontally. Our approach utilizes a finite volume numerical representation of the partial differential equations with floating Lagrangian vertical coordinates and requires resolving dynamical processes on small spatial scales. For the latter it uses a newly developed general-purpose library, which facilitates 3D block-structured AMR on spherical grids. The library manages neighbor information as the blocks adapt, and handles the parallel communication and load balancing, freeing the user to concentrate on the scientific modeling aspects of their code. In particular, this library defines and manages adaptive blocks on the sphere, provides user interfaces for interpolation routines and supports the communication and load-balancing aspects for parallel applications. We have successfully tested the library in a 2-D (longitude-latitude) implementation. During the past year, we have extended the library to treat adaptive mesh refinement in the vertical direction. Preliminary results are discussed. This research project is characterized by an interdisciplinary approach involving atmospheric science, computer science and mathematical/numerical aspects. The work is done in close collaboration between the Atmospheric Science, Computer Science and Aerospace Engineering Departments at the University of Michigan and NOAA GFDL

  12. 3D-modelling of bifunctional core-shell catalysts for the production of fuels from biomass-based synthesis gas

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Wenjin; Lee, Seung Cheol; Li, Hui; Pfeifer, Peter; Dittmeyer, Roland [Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen (Germany). Inst. for Micro Process Engineering (IMVT)

    2013-09-01

    Until now, the main route for the production of DME from synthesis gas in industry is methanol synthesis on a metallic catalyst and subsequent dehydration of methanol on an acid catalyst (two-step process). A single-step process using bifunctional catalysts to perform the two steps simultaneously would be preferred e.g. due to thermodynamic considerations; but this is impeded by the higher volumetric heat release which may cause deactivation of the methanol synthesis catalyst function. Thus we propose to conduct the reaction in a microchannel reactor. However, in order to increase the productivity of the microchannel reactor and to lower the investment costs, we aim at a high selectivity and activity of the catalyst. The continuously removal of methanol by dehydration on an acidic ZSM-5 catalyst as shell improves the thermodynamic conditions of methanol synthesis in the CuO/ZnO/Al{sub 2}O{sub 3} core; thus, the synthesis gas conversion can be higher than that determined by the thermodynamics of pure methanol synthesis. The molecular sieving in the zeolite layer can further lead to higher selectivity of DME at milder reaction conditions. However, mass transport limitation of the synthesis gas to the catalyst core should not hinder the reaction, and therefore a more detailed investigation is required. In order to computer-aided optimize the catalyst structure and the operating conditions for core-shell catalysts, a simulation model should be developed to study the coupled reaction and transport processes in core-shell catalysts. In this simulation model the complicated interaction of diffusion and reaction in the zeolite layer (shell) must be detailed by a network model to describe its structure and the mechanisms effectively. In addition, suitable diffusion and kinetic models are required to describe the mass transport and reactions in the layer. Suitable networks, diffusion and kinetic models are discussed for 3D simulations in this contribution. (orig.)

  13. Recent developments in anisotropic heterogeneous shell theory

    CERN Document Server

    Grigorenko, Alexander Ya; Grigorenko, Yaroslav M; Vlaikov, Georgii G

    2016-01-01

    This volume focuses on the relevant general theory and presents some first applications, namely those based on classical shell theory. After a brief introduction, during which the history and state-of-the-art are discussed, the first chapter presents the mechanics of anisotropic heterogeneous shells, covering all relevant assumptions and the basic relations of 3D elasticity, classical and refined shell models. The second chapter examines the numerical techniques that are used, namely discrete orthogonalization, spline-collocation and Fourier series, while the third highlights applications based on classical theory, in particular, the stress-strain state of shallow shells, non-circular shells, shells of revolution, and free vibrations of conical shells. The book concludes with a summary and an outlook bridging the gap to the second volume.

  14. Configuration splitting and gamma-decay transition rates in the two-group shell model

    International Nuclear Information System (INIS)

    Isakov, V. I.

    2015-01-01

    Expressions for reduced gamma-decay transition rates were obtained on the basis of the twogroup configuration model for the case of transitions between particles belonging to identical groups of nucleons. In practical applications, the present treatment is the most appropriate for describing decays for odd–odd nuclei in the vicinity of magic nuclei or for nuclei where the corresponding subshells stand out in energy. Also, a simple approximation is applicable to describing configuration splitting in those cases. The present calculations were performed for nuclei whose mass numbers are close to A ∼ 90, including N = 51 odd—odd isotones

  15. The environmental effect on the radial breathing mode of carbon nanotubes. II. Shell model approximation for internally and externally adsorbed fluids

    Science.gov (United States)

    Longhurst, M. J.; Quirke, N.

    2006-11-01

    We have previously shown that the upshift in the radial breathing mode (RBM) of closed (or infinite) carbon nanotubes in solution is almost entirely due to coupling of the RBM with an adsorbed layer of fluid on the nanotube surface. The upshift can be modeled analytically by considering the adsorbed fluid as an infinitesimally thin shell, which interacts with the nanotube via a continuum Lennard-Jones potential. Here we extend the model to include internally as well as externally adsorbed waterlike molecules, and find that filling the nanotubes leads to an additional upshift of two to six wave numbers. We show that using molecular dynamics, the RBM can be accurately reproduced by replacing the fluid molecules with a mean field harmonic shell potential, greatly reducing simulation times.

  16. Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni{sub 2}In-type intermetallics of the Ni–In–Sn system

    Energy Technology Data Exchange (ETDEWEB)

    Ramos de Debiaggi, S., E-mail: susana.ramos@fain.uncoma.edu.ar [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Instituto de Investigación y Desarrollo en Ingeniería de Procesos, Biotecnología y Energías Alternativas – CONICET-UNCo (Argentina); González Lemus, N.V. [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Deluque Toro, C. [Grupo de Nuevos Materiales, Universidad de la Guajira, Riohacha (Colombia); Fernández Guillermet, A. [CONICET - Instituto Balseiro, Centro Atómico Bariloche, Avda. Bustillo 9500, 8400 Bariloche (Argentina)

    2015-01-15

    Highlights: • A DFT study of the compounds involved in CALPHAD modeling of the Ni–In–Sn (hP6) phase. • Several three-sublattice compounds of Ni, In, Sn and vacancies are studied ab initio. • Structural, cohesive and thermodynamic properties and the electronic DOS are reported. • Trends in calculated properties are correlated with changes in electronic structure. • A picture of the chemical bonding trends for these s-p/d type compounds is discussed. - Abstract: The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (G{sub m}) of binary compounds, the so-called “end-member compounds” (EMCs), which are often metastable or hypothetical. In current CALPHAD (i.e., “Calculation of Phase Diagrams”) work, these quantities are treated as free parameters to be determined by searching for the best fit to the available information in the optimization procedure. The general purpose of this paper is to propose a theoretical approach to the study of the EMCs which makes use of density-functional-theory (DFT) ab initio calculations. The present method is applied to the EMCs involved in the CEF modeling of the non-stoichiometric (hP6) Ni{sub 2}In-structure type phase of the Ni–In and Ni–In–Sn systems using the three-sublattice models (Ni){sub 1}(Ni,Va){sub 1}(In,Ni){sub 1} and (Ni,Va){sub 1}(Ni,Va){sub 1}(In,Ni,Sn){sub 1}, respectively. By means of systematic ab initio projected augmented waves (PAW) calculations using the VASP code we study the EMCs involved in the CEF formulations of the G{sub m} for this phase in the binary and the ternary systems. Specifically, we study the twelve EMCs corresponding to the following sublattice occupations: (Ni){sub 1}(Ni){sub 1}(In){sub 1}, which is usually described as Ni:Ni:In (i.e., a compound with formula “Ni{sub 2}In”), Ni:Ni:Ni (i.e., “Ni{sub 3}”), Ni:Ni:Sn (

  17. Ab initio study of the compound-energy modeling of multisublattice structures: The (hP6) Ni2In-type intermetallics of the Ni–In–Sn system

    International Nuclear Information System (INIS)

    Ramos de Debiaggi, S.; González Lemus, N.V.; Deluque Toro, C.; Fernández Guillermet, A.

    2015-01-01

    Highlights: • A DFT study of the compounds involved in CALPHAD modeling of the Ni–In–Sn (hP6) phase. • Several three-sublattice compounds of Ni, In, Sn and vacancies are studied ab initio. • Structural, cohesive and thermodynamic properties and the electronic DOS are reported. • Trends in calculated properties are correlated with changes in electronic structure. • A picture of the chemical bonding trends for these s-p/d type compounds is discussed. - Abstract: The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (G m ) of binary compounds, the so-called “end-member compounds” (EMCs), which are often metastable or hypothetical. In current CALPHAD (i.e., “Calculation of Phase Diagrams”) work, these quantities are treated as free parameters to be determined by searching for the best fit to the available information in the optimization procedure. The general purpose of this paper is to propose a theoretical approach to the study of the EMCs which makes use of density-functional-theory (DFT) ab initio calculations. The present method is applied to the EMCs involved in the CEF modeling of the non-stoichiometric (hP6) Ni 2 In-structure type phase of the Ni–In and Ni–In–Sn systems using the three-sublattice models (Ni) 1 (Ni,Va) 1 (In,Ni) 1 and (Ni,Va) 1 (Ni,Va) 1 (In,Ni,Sn) 1 , respectively. By means of systematic ab initio projected augmented waves (PAW) calculations using the VASP code we study the EMCs involved in the CEF formulations of the G m for this phase in the binary and the ternary systems. Specifically, we study the twelve EMCs corresponding to the following sublattice occupations: (Ni) 1 (Ni) 1 (In) 1 , which is usually described as Ni:Ni:In (i.e., a compound with formula “Ni 2 In”), Ni:Ni:Ni (i.e., “Ni 3 ”), Ni:Ni:Sn (“Ni 2 Sn”), Ni:Va:In (i.e., “NiIn”), Ni:Va:Ni (i

  18. Modeling to study the role of catalyst in the formation of graphitic shells during carbon nanofiber growth subjected to reactive plasma

    Science.gov (United States)

    Gupta, Ravi; Gupta, Neha; Sharma, Suresh C.

    2018-04-01

    An analytical model to study the role of a metal catalyst nanofilm in the nucleation, growth, and resulting structure of carbon nanofibers (CNFs) in low-temperature hydrogen diluted acetylene plasma has been developed. The model incorporates the nanostructuring of thin catalyst films, growth of CNF, restructuring of catalyst nanoparticles during growth, and its repercussion on the resulting structure (alignment of rolled graphene sheets around catalyst nanoparticles) by taking into account the plasma sheath formalization, kinetics of neutrals and positively charged species in the reactive plasma, flux of plasma species onto the catalyst front surface, and numerous surface reactions for carbon generation. In order to examine the influence of the catalyst film on the growth of CNFs, the numerical solutions of the model equations have been obtained for experimentally determined initial conditions and glow discharge plasma parameters. From the solutions obtained, we found that nanostructuring of thin films leads to the formation of small nanoparticles with high surface number density. The CNF nucleates over these small-sized nanoparticles grow faster and attain early saturation because of the quick poisoning of small-sized catalyst particles, and contain only a few graphitic shells. However, thick nanofilms result in shorter CNFs with large diameters composed of many graphitic shells. Moreover, we found that the inclination of graphitic shells also depends on the extent up to which the catalyst can reconstruct itself during the growth. The small nanoparticles show much greater elongation along the growth axis and also show a very small difference between their tip and base diameter during the growth due to which graphitic shells align at very small angles as compared to the larger nanoparticles. The present study is useful to synthesize the thin and more extended CNFs/CNTs having a smaller opening angle (inclination angle of graphene layers) as the opening angle has a

  19. Stochastic estimation of nuclear level density in the nuclear shell model: An application to parity-dependent level density in 58Ni

    Directory of Open Access Journals (Sweden)

    Noritaka Shimizu

    2016-02-01

    Full Text Available We introduce a novel method to obtain level densities in large-scale shell-model calculations. Our method is a stochastic estimation of eigenvalue count based on a shifted Krylov-subspace method, which enables us to obtain level densities of huge Hamiltonian matrices. This framework leads to a successful description of both low-lying spectroscopy and the experimentally observed equilibration of Jπ=2+ and 2− states in 58Ni in a unified manner.

  20. Modeling and Simulation on NOx and N2O Formation in Co-combustion of Low-rank Coal and Palm Kernel Shell

    Directory of Open Access Journals (Sweden)

    Mahidin Mahidin

    2012-12-01

    Full Text Available NOx and N2O emissions from coal combustion are claimed as the major contributors for the acid rain, photochemical smog, green house and ozone depletion problems. Based on the facts, study on those emissions formation is interest topic in the combustion area. In this paper, theoretical study by modeling and simulation on NOx and N2O formation in co-combustion of low-rank coal and palm kernel shell has been done. Combustion model was developed by using the principle of chemical-reaction equilibrium. Simulation on the model in order to evaluate the composition of the flue gas was performed by minimization the Gibbs free energy. The results showed that by introduced of biomass in coal combustion can reduce the NOx concentration in considerably level. Maximum NO level in co-combustion of low-rank coal and palm kernel shell with fuel composition 1:1 is 2,350 ppm, low enough compared to single low-rank coal combustion up to 3,150 ppm. Moreover, N2O is less than 0.25 ppm in all cases. Keywords: low-rank coal, N2O emission, NOx emission, palm kernel shell