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Sample records for initio shell model

  1. An investigation of ab initio shell-model interactions derived by no-core shell model

    Science.gov (United States)

    Wang, XiaoBao; Dong, GuoXiang; Li, QingFeng; Shen, CaiWan; Yu, ShaoYing

    2016-09-01

    The microscopic shell-model effective interactions are mainly based on the many-body perturbation theory (MBPT), the first work of which can be traced to Brown and Kuo's first attempt in 1966, derived from the Hamada-Johnston nucleon-nucleon potential. However, the convergence of the MBPT is still unclear. On the other hand, ab initio theories, such as Green's function Monte Carlo (GFMC), no-core shell model (NCSM), and coupled-cluster theory with single and double excitations (CCSD), have made many progress in recent years. However, due to the increasing demanding of computing resources, these ab initio applications are usually limited to nuclei with mass up to A = 16. Recently, people have realized the ab initio construction of valence-space effective interactions, which is obtained through a second-time renormalization, or to be more exactly, projecting the full-manybody Hamiltonian into core, one-body, and two-body cluster parts. In this paper, we present the investigation of such ab initio shell-model interactions, by the recent derived sd-shell effective interactions based on effective J-matrix Inverse Scattering Potential (JISP) and chiral effective-field theory (EFT) through NCSM. In this work, we have seen the similarity between the ab initio shellmodel interactions and the interactions obtained by MBPT or by empirical fitting. Without the inclusion of three-body (3-bd) force, the ab initio shell-model interactions still share similar defects with the microscopic interactions by MBPT, i.e., T = 1 channel is more attractive while T = 0 channel is more repulsive than empirical interactions. The progress to include more many-body correlations and 3-bd force is still badly needed, to see whether such efforts of ab initio shell-model interactions can reach similar precision as the interactions fitted to experimental data.

  2. Monte Carlo Shell Model for ab initio nuclear structure

    Directory of Open Access Journals (Sweden)

    Abe T.

    2014-03-01

    Full Text Available We report on our recent application of the Monte Carlo Shell Model to no-core calculations. At the initial stage of the application, we have performed benchmark calculations in the p-shell region. Results are compared with those in the Full Configuration Interaction and No-Core Full Configuration methods. These are found to be consistent with each other within quoted uncertainties when they could be quantified. The preliminary results in Nshell = 5 reveal the onset of systematic convergence pattern.

  3. Ab Initio No-Core Shell Model Calculations Using Realistic Two- and Three-Body Interactions

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-11-30

    There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from realistic two- and three-nucleon interactions this method can predict low-lying levels in p-shell nuclei. In this contribution, we present a brief overview of the NCSM with examples of recent applications. We highlight our study of the parity inversion in {sup 11}Be, for which calculations were performed in basis spaces up to 9{Dirac_h}{Omega} (dimensions reaching 7 x 10{sup 8}). We also present our latest results for the p-shell nuclei using the Tucson-Melbourne TM three-nucleon interaction with several proposed parameter sets.

  4. Ab Initio No Core Shell Model - Recent Results and Further Prospects

    CERN Document Server

    Vary, James P; Potter, Hugh; Caprio, Mark A; Smith, Robin; Binder, Sven; Calci, Angelo; Fischer, Sebastian; Langhammer, Joachim; Roth, Robert; Aktulga, Hasan Metin; Ng, Esmond; Yang, Chao; Oryspayev, Dossay; Sosonkina, Masha; Saule, Erik; Çatalyürek, Ümit

    2015-01-01

    There has been significant recent progress in solving the long-standing problems of how nuclear shell structure and collective motion emerge from underlying microscopic inter-nucleon interactions. We review a selection of recent significant results within the ab initio No Core Shell Model (NCSM) closely tied to three major factors enabling this progress: (1) improved nuclear interactions that accurately describe the experimental two-nucleon and three-nucleon interaction data; (2) advances in algorithms to simulate the quantum many-body problem with strong interactions; and (3) continued rapid development of high-performance computers now capable of performing $20 \\times 10^{15}$ floating point operations per second. We also comment on prospects for further developments.

  5. 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.

  6. Symplectic Symmetry and the Ab Initio No-Core Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Draayer, Jerry P.; Dytrych, Tomas; Sviratcheva, Kristina D.; Bahri, Chairul; /Louisiana State U.; Vary, James P.; /Iowa State U. /LLNL, Livermore /SLAC

    2007-03-14

    The symplectic symmetry of eigenstates for the 0{sub gs}{sup +} in {sup 16}O and the 0{sub gs}{sup +} and lowest 2{sup +} and 4{sup +} configurations of {sup 12}C that are well-converged within the framework of the no-core shell model with the JISP16 realistic interaction is examined. These states are found to project at the 85-90% level onto very few symplectic representations including the most deformed configuration, which confirms the importance of a symplectic no-core shell model and reaffirms the relevance of the Elliott SU(3) model upon which the symplectic scheme is built.

  7. Ab Initio Description of Open-Shell Nuclei: Merging No-Core Shell Model and In-Medium Similarity Renormalization Group

    CERN Document Server

    Gebrerufael, Eskendr; Hergert, Heiko; Roth, Robert

    2016-01-01

    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 new many-body approach for the comprehensive description of ground and excited states of closed and open-shell 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 access to arbitrary nuclei, eigenstates, and observables in the NCSM---their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. We present applications in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. The efficiency and rapid convergence of the new approach make it ideally suited for ab initio studies of the complete spectroscopy of nuclei up into the medium-mass regime.

  8. Ab Initio Description of Open-Shell Nuclei: Merging No-Core Shell Model and In-Medium Similarity Renormalization Group.

    Science.gov (United States)

    Gebrerufael, Eskendr; Vobig, Klaus; Hergert, Heiko; Roth, Robert

    2017-04-14

    We merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multireference in-medium similarity renormalization group (IM-SRG) to define a new many-body approach for the comprehensive description of ground and excited states of closed and open-shell 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 access to arbitrary nuclei, eigenstates, and observables in the NCSM-their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. We present applications in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. The efficiency and rapid convergence of the new approach make it ideally suited for ab initio studies of the complete spectroscopy of nuclei up into the medium-mass regime.

  9. Evidence for Symplectic Symmetry in Ab Initio No-Core Shell Model Results for Light Nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Dytrych, Tomas; Sviratcheva, Kristina D.; Bahri, Chairul; Draayer, Jerry P.; /Louisiana State U.; Vary, James P.; /Iowa State U. /LLNL, Livermore /SLAC

    2007-04-24

    Clear evidence for symplectic symmetry in low-lying states of {sup 12}C and {sup 16}O is reported. Eigenstates of {sup 12}C and {sup 16}O, determined within the framework of the no-core shell model using the JISP16 NN realistic interaction, typically project at the 85-90% level onto a few of the most deformed symplectic basis states that span only a small fraction of the full model space. The results are nearly independent of whether the bare or renormalized effective interactions are used in the analysis. The outcome confirms Elliott's SU(3) model which underpins the symplectic scheme, and above all, points to the relevance of a symplectic no-core shell model that can reproduce experimental B(E2) values without effective charges as well as deformed spatial modes associated with clustering phenomena in nuclei.

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

    Science.gov (United States)

    Forssén, C.; Caurier, E.; Navrátil, P.

    2009-02-01

    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 Li11 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 Li6 quadrupole moment is reproduced, and with the CD-Bonn NN potential, also its correct sign.

  11. Effective Operators Within the Ab Initio No-Core Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Stetcu, I; Barrett, B R; Navratil, P; Vary, J P

    2004-11-30

    We implement an effective operator formalism for general one- and two-body operators, obtaining results consistent with the no-core shell model (NCSM) wave functions. The Argonne V8' nucleon-nucleon potential was used in order to obtain realistic wave functions for {sup 4}He, {sup 6}Li and {sup 12}C. In the NCSM formalism, we compute electromagnetic properties using the two-body cluster approximation for the effective operators and obtain results which are sensitive to the range of the bare operator. To illuminate the dependence on the range, we employ a Gaussian two-body operator of variable range, finding weak renormalization of long range operators (e.g., quadrupole) in a fixed model space. This is understood in terms of the two-body cluster approximation which accounts mainly for short-range correlations. Consequently, short range operators, such as the relative kinetic energy, will be well renormalized in the two-body cluster approximation.

  12. Large-basis ab initio no-core shell model and its application to {sup 12}C

    Energy Technology Data Exchange (ETDEWEB)

    Navratil, P.; Vary, J. P.; Barrett, B. R.

    2000-11-01

    We present the framework for the ab initio no-core nuclear shell model and apply it to obtain properties of {sup 12}C. We derive two-body effective interactions microscopically for specific model spaces from the realistic CD-Bonn and the Argonne V8' nucleon-nucleon (NN) potentials. We then evaluate binding energies, excitation spectra, radii, and electromagnetic transitions in the 0{Dirac_h}{Omega}, 2{Dirac_h}{Omega}, and 4{Dirac_h}{Omega} model spaces for the positive-parity states and the 1{Dirac_h}{Omega}, 3{Dirac_h}{Omega}, and 5{Dirac_h}{Omega} model spaces for the negative-parity states. Dependence on the model-space size, on the harmonic-oscillator frequency, and on the type of the NN potential, used for the effective interaction derivation, are studied. In addition, electromagnetic and weak neutral elastic charge form factors are calculated in the impulse approximation. Sensitivity of the form-factor ratios to the strangeness one-body form-factor parameters and to the influence of isospin-symmetry violation is evaluated and discussed. Agreement between theory and experiment is favorable for many observables, while others require yet larger model spaces and/or three-body forces. The limitations of the present results are easily understood by virtue of the trends established and previous phenomenological results.

  13. Reply to Comment on "Ab Initio Study of 40Ca with an Importance Truncated No-Core Shell Model"

    Energy Technology Data Exchange (ETDEWEB)

    Roth, R; Navratil, P

    2008-01-04

    In their comment on our recent Letter [1] Dean et al. [2] criticize the calculations for the ground-state energy of {sup 40}Ca within the importance truncated no-core shell model (NCSM). In particular they address the role of configurations beyond the 3p3h level, which have not been included in the {sup 40}Ca calculations for large N{sub max} {h_bar}{Omega} model spaces. Before responding to this point, the following general statements are in order. For the atomic nucleus as a self-bound system, translational invariance is an important symmetry. The only possibility to preserve translational invariance when working with a Slater determinant basis is to use the harmonic oscillator (HO) basis in conjunction with a basis truncation according to the total HO excitation energy, i.e. N{sub max} {h_bar}{Omega}, as done in the ab initio NCSM. This is important not only for obtaining proper binding or excitation energies, but also for a correct extraction of physical wavefunctions. The spurious center-of-mass components can be exactly removed only if the HO basis and the N{sub max} {h_bar}{Omega} truncation are employed. The minimal violation of the translational invariance was one of the main motivations for developing the importance-truncation scheme introduced in the Letter. In this scheme, we start with the complete N{sub max} {h_bar}{Omega} HO basis space and select important configurations via perturbation theory. All symmetries are under control and our importance-truncated NCSM calculations are completely variational and provide an upper bound of the ground-state energy of the system. The restriction to the 3p3h level, made for computational reasons in the N{sub max} > 8 calculations for {sup 40}Ca, is not inherent to the importance truncation scheme. The explicit inclusion of 4p4h configurations--though computationally more demanding--is straight-forward, even for the largest N{sub max} {h_bar}{Omega} model spaces discussed. To demonstrate this fact we have

  14. The {\\it ab initio} calculation of spectra of open shell diatomic molecules

    CERN Document Server

    Tennyson, Jonathan; McKemmish, Laura K; Yurchenko, Sergei N

    2016-01-01

    The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually straightforward. On the other hand, open-shell electronic states lead to more complicated spectral patterns and, moreover, often appear as a manifold of closely lying electronic states, leading to perturbations with even larger complexity. This is especially true when at least one of the atoms is a transition metal. Traditionally these complex cases have been analysed using approaches based on perturbation theory, with semi-empirical parameters determined by fitting to spectral data. Recently the needs of two rather diverse scientific areas have driven the demand for improved theoretical models of open-shell diatomic systems based on an \\emph{ab initio} approach, these areas are ultracold chemistry and the astrophysics of "cool" stars, brown dwarfs and most recently extraso...

  15. The ab initio calculation of spectra of open shell diatomic molecules

    Science.gov (United States)

    Tennyson, Jonathan; Lodi, Lorenzo; McKemmish, Laura K.; Yurchenko, Sergei N.

    2016-05-01

    The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell (1Σ ) electronic states follow very regular, simple patterns and their theoretical analysis is usually straightforward. On the other hand, open-shell electronic states lead to more complicated spectral patterns and, moreover, often appear as a manifold of closely lying electronic states, leading to perturbed spectra of even greater complexity. This is especially true when at least one of the atoms is a transition metal. Traditionally these complex cases have been analysed using approaches based on perturbation theory, with semi-empirical parameters determined by fitting to spectral data. Recently the needs of two rather diverse scientific areas have driven the demand for improved theoretical models of open-shell diatomic systems based on an ab initio approach; these areas are ultracold chemistry and the astrophysics of ‘cool’ stars, brown dwarfs and most recently extrasolar planets. However, the complex electronic structure of these molecules combined with the accuracy requirements of high-resolution spectroscopy render such an approach particularly challenging. This review describes recent progress in developing methods for directly solving the effective Schrödinger equation for open-shell diatomic molecules, with a focus on molecules containing a transtion metal. It considers four aspects of the problem: (i) the electronic structure problem; (ii) non-perturbative treatments of the curve couplings; (iii) the solution of the nuclear motion Schrödinger equation; (iv) the generation of accurate electric dipole transition intensities. Examples of applications are used to illustrate these issues.

  16. Deuteron-induced nucleon transfer reactions within an ab initio framework: First application to p -shell nuclei

    Science.gov (United States)

    Raimondi, Francesco; Hupin, Guillaume; Navrátil, Petr; Quaglioni, Sofia

    2016-05-01

    Background: Low-energy transfer reactions in which a proton is stripped from a deuteron projectile and dropped into a target play a crucial role in the formation of nuclei in both primordial and stellar nucleosynthesis, as well as in the study of exotic nuclei using radioactive beam facilities and inverse kinematics. Ab initio approaches have been successfully applied to describe the 3H (d ,n )4He and 3He(d ,p )4He fusion processes. Purpose: An ab initio treatment of transfer reactions would also be desirable for heavier targets. In this work, we extend the ab initio description of (d ,p ) reactions to processes with light p -shell nuclei. As a first application, we study the elastic scattering of deuterium on 7Li and the 7Li(d ,p )8Li transfer reaction based on a two-body Hamiltonian. Methods: We use the no-core shell model to compute the wave functions of the nuclei involved in the reaction, and describe the dynamics between targets and projectiles with the help of microscopic-cluster states in the spirit of the resonating group method. Results: The shapes of the excitation functions for deuterons impinging on 7Li are qualitatively reproduced up to the deuteron breakup energy. The interplay between d -7Li and p -8Li particle-decay channels determines some features of the 9Be spectrum above the d +7Li threshold. Our prediction for the parity of the 17.298 MeV resonance is at odds with the experimental assignment. Conclusions: Deuteron stripping reactions with p -shell targets can now be computed ab initio, but calculations are very demanding. A quantitative description of the 7Li(d ,p )8Li reaction will require further work to include the effect of three-nucleon forces and additional decay channels and to improve the convergence rate of our calculations.

  17. Deuteron-induced nucleon transfer reactions within an ab initio framework: First application to p-shell nuclei

    CERN Document Server

    Raimondi, Francesco; Navrátil, Petr; Quaglioni, Sofia

    2016-01-01

    Background: Low-energy transfer reactions in which a proton is stripped from a deuteron projectile and dropped into a target play a crucial role in the formation of nuclei in both primordial and stellar nucleosynthesis, as well as in the study of exotic nuclei using radioactive beam facilities and inverse kinematics. Ab initio approaches have been successfully applied to describe the $^3$H$(d,n)^4$He and $^3$He$(d,p)^4$He fusion processes. Purpose: An ab initio treatment of transfer reactions would also be desirable for heavier targets. In this work, we extend the ab initio description of $(d,p)$ reactions to processes with light $p$-shell nuclei. As a first application, we study the elastic scattering of deuterium on $^7$Li and the ${}^{7}$Li($d$,$p$)${}^{8}$Li transfer reaction based on a two-body Hamiltonian. Methods: We use the no-core shell model to compute the wave functions of the nuclei involved in the reaction, and describe the dynamics between targets and projectiles with the help of microscopic-clu...

  18. 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...

  19. Shell model and spectroscopic factors

    Energy Technology Data Exchange (ETDEWEB)

    Poves, P. [Madrid Univ. Autonoma and IFT, UAM/CSIC, E-28049 (Spain)

    2007-07-01

    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)

  20. Ab-initio take on effective single-particle energies in doubly closed shell nuclei

    CERN Document Server

    Duguet, T

    2011-01-01

    The present work discusses, from an ab-initio standpoint, the definition, the meaning, and the usefulness of effective single-particle energies (ESPEs) in doubly closed shell nuclei. We perform coupled-cluster calculations to quantify to what extent selected closed-shell nuclei in the oxygen and calcium isotopic chains can effectively be mapped onto an effective independent-particle picture. To do so, we revisit in detail the notion of ESPEs in the context of strongly correlated many-nucleon systems and illustrate the necessity to extract ESPEs through the diagonalization of the centroid {\\it matrix}, as originally argued by Baranger. For the purpose of illustration, we analyse the impact of correlations on observable one-nucleon separation energies and non-observable ESPEs in selected closed-shell oxygen and calcium isotopes. To further qualify the meaning and usefulness of ESPEs, we quantify the resolution-scale dependence of ESPEs and establish to what extent the first $2^+_1$ excitation energy is correlat...

  1. Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

    CERN Document Server

    Signoracci, Angelo; Hagen, Gaute; Jansen, Gustav

    2014-01-01

    Ab initio many-body methods address closed-shell nuclei up to mass A ~ 130 on the basis of realistic two- and three-nucleon interactions. Several routes to address open-shell nuclei are currently under investigation, including ideas which exploit spontaneous symmetry breaking. Singly open-shell nuclei can be efficiently described via the sole breaking of $U(1)$ gauge symmetry associated with particle number conservation, to account for their superfluid character. The present work formulates and applies Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wavefunction of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in $m$-scheme, wh...

  2. Recent Advances in Shell Evolution with Shell-Model Calculations

    CERN Document Server

    Utsuno, Yutaka; Tsunoda, Yusuke; Shimizu, Noritaka; Honma, Michio; Togashi, Tomoaki; Mizusaki, Takahiro

    2014-01-01

    Shell evolution in exotic nuclei is investigated with large-scale shell-model calculations. After presenting that the central and tensor forces produce distinctive ways of shell evolution, we show several recent results: (i) evolution of single-particle-like levels in antimony and cupper isotopes, (ii) shape coexistence in nickel isotopes understood in terms of configuration-dependent shell structure, and (iii) prediction of the evolution of the recently established $N=34$ magic number towards smaller proton numbers. In any case, large-scale shell-model calculations play indispensable roles in describing the interplay between single-particle character and correlation.

  3. Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

    Science.gov (United States)

    Signoracci, A.; Duguet, T.; Hagen, G.; Jansen, G. R.

    2015-06-01

    Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A ≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed within the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an Nmax=6 spherical harmonic oscillator basis for O,1816 and 18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20O and 20Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively

  4. Multi-Shell Shell Model for Heavy Nuclei

    OpenAIRE

    Sun, Yang; Wu, Cheng-Li

    2003-01-01

    Performing a shell model calculation for heavy nuclei has been a long-standing problem in nuclear physics. Here we propose one possible solution. The central idea of this proposal is to take the advantages of two existing models, the Projected Shell Model (PSM) and the Fermion Dynamical Symmetry Model (FDSM), to construct a multi-shell shell model. The PSM is an efficient method of coupling quasi-particle excitations to the high-spin rotational motion, whereas the FDSM contains a successful t...

  5. Shell model calculations of 109Sb in the sdgh shell

    Science.gov (United States)

    Dikmen, E.; Novoselsky, A.; Vallieres, M.

    2001-12-01

    The energy spectra of the antimony isotope 109Sb in the sdgh shell are calculated in the nuclear shell model approach by using the CD-Bonn nucleon-nucleon interaction. The modified Drexel University parallel shell model code (DUPSM) was used for the calculations with maximum Hamiltonian dimension of 762 253 of 5.14% sparsity. The energy levels are compared to the recent experimental results. The calculations were done on the Cyborg Parallel Cluster System at Drexel University.

  6. Shell Models of Magnetohydrodynamic Turbulence

    CERN Document Server

    Plunian, Franck; Frick, Peter

    2012-01-01

    Shell models of hydrodynamic turbulence originated in the seventies. Their main aim was to describe the statistics of homogeneous and isotropic turbulence in spectral space, using a simple set of ordinary differential equations. In the eighties, shell models of magnetohydrodynamic (MHD) turbulence emerged based on the same principles as their hydrodynamic counter-part but also incorporating interactions between magnetic and velocity fields. In recent years, significant improvements have been made such as the inclusion of non-local interactions and appropriate definitions for helicities. Though shell models cannot account for the spatial complexity of MHD turbulence, their dynamics are not over simplified and do reflect those of real MHD turbulence including intermittency or chaotic reversals of large-scale modes. Furthermore, these models use realistic values for dimensionless parameters (high kinetic and magnetic Reynolds numbers, low or high magnetic Prandtl number) allowing extended inertial range and accu...

  7. Multi-Shell Shell Model for Heavy Nuclei

    CERN Document Server

    Sun, Y; Sun, Yang; Wu, Cheng-Li

    2003-01-01

    Performing a shell model calculation for heavy nuclei has been a long-standing problem in nuclear physics. Here we propose one possible solution. The central idea of this proposal is to take the advantages of two existing models, the Projected Shell Model (PSM) and the Fermion Dynamical Symmetry Model (FDSM), to construct a multi-shell shell model. The PSM is an efficient method of coupling quasi-particle excitations to the high-spin rotational motion, whereas the FDSM contains a successful truncation scheme for the low-spin collective modes from the spherical to the well-deformed region. The new shell model is expected to describe simultaneously the single-particle and the low-lying collective excitations of all known types, yet keeping the model space tractable even for the heaviest nuclear systems.

  8. 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.

  9. Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)

    CERN Document Server

    McKemmish, Laura K; Tennyson, Jonathan

    2016-01-01

    Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO are produced. This data forms the basis of a new VO line list considering 13 different electronic states and containing over 277 million transitions. Open shell transition, metal diatomics are challenging species to model through ab initio quantum mechanics due to the large number of low-lying electronic states, significant spin-orbit coupling and strong static and dynamic electron correlation. Multi-reference configuration interaction methodologies using orbitals from a complete active space self-consistent-field (CASSCF) calculation are the standard technique for these systems. We use different state-specific or minimal-state CASSCF orbitals for each electronic state to maximise the calculation accuracy. The off-diagonal dipole moment controls the intensity...

  10. Ground and excited states of doubly open-shell nuclei from ab initio valence-space Hamiltonians

    CERN Document Server

    Stroberg, S R; Holt, J D; Bogner, S K; Schwenk, A

    2015-01-01

    We present ab initio predictions for ground and excited states of doubly open-shell fluorine and neon isotopes based on chiral two- and three-nucleon interactions. We use the in-medium similarity renormalization group, in both flow-equation and Magnus formulations, to derive mass-dependent sd valence-space Hamiltonians. The experimental ground-state energies are reproduced through neutron number N=14, beyond which a new targeted normal-ordering procedure improves agreement with data and large-scale multi-reference calculations. For spectroscopy, we focus on neutron-rich 23-26F and 24-26Ne isotopes near N=14,16 magic numbers. In all cases we find an agreement with experiment competitive with established phenomenology. Moreover, yrast states are well described in 20Ne and 24Mg, providing an ab initio description of deformation in the medium-mass region.

  11. Deformed two center shell model

    CERN Document Server

    Gherghescu, R A

    2003-01-01

    A highly specialized two-center shell model has been developed accounting for the splitting of a deformed parent nucleus into two ellipsoidaly deformed fragments. The potential is based on deformed oscillator wells in direct correspondance with the shape change of the nuclear system. For the first time a potential responsible for the necking part between the fragments is introduced on potential theory basis. As a direct consequence, spin-orbit {\\bf ls} and {\\bf l$^2$} operators are calculated as shape dependent. Level scheme evolution along the fission path for pairs of ellipsoidaly deformed fragments is calculated. The Strutinsky method yields the shell corrections for different mass asymmetries from the superheavy nucleus $^{306}$122 and $^{252}$Cf all along the splitting process.

  12. Recent achievements in ab initio modelling of liquid water

    CERN Document Server

    Khaliullin, Rustam Z

    2013-01-01

    The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water.

  13. New Generation of the Monte Carlo Shell Model for the K Computer Era

    CERN Document Server

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

    2012-01-01

    We present a newly enhanced version of the Monte Carlo Shell Model 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 most-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 the conventional shell-model calculations with an inert 40Ca core and discuss how the magicity of N = 28, 40, 50 remains or is broken.

  14. 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.

  15. Isothermal Circumstellar Dust Shell Model for Teaching

    Science.gov (United States)

    Robinson, G.; Towers, I. N.; Jovanoski, Z.

    2009-01-01

    We introduce a model of radiative transfer in circumstellar dust shells. By assuming that the shell is both isothermal and its thickness is small compared to its radius, the model is simple enough for students to grasp and yet still provides a quantitative description of the relevant physical features. The isothermal model can be used in a…

  16. Shell-model calculations for p-shell hypernuclei

    OpenAIRE

    Millener, D. J.

    2012-01-01

    The interpretation of hypernuclear gamma-ray data for p-shell hypernuclei in terms of shell-model calculations that include the coupling of Lambda- and Sigma-hypernuclear states is briefly reviewed. Next, Lambda 8Li, Lambda 8Be, and Lambda 9Li are considered, both to exhibit features of Lambda-Sigma coupling and as possible source of observed, but unassigned, hypernuclear gamma rays. Then, the feasibility of measuring the ground-state doublet spacing of Lambda 10Be, which, like Lambda 9Li, co...

  17. Ab initio determination of bond length dependence of the correlated valence shell Hamiltonian of CH: Comparison with semiempirical theories

    Science.gov (United States)

    Sun, Hosung; Freed, Karl F.

    1984-01-01

    The exact ab initio effective valence shell Hamiltonian, which is mimicked by semiempirical theories of valence, is calculated for CH at 11 bond lengths using quasidegenerate many-body perturbation theory to incorporate extensive correlation contributions. Least squares fits of the bond length dependence of the calculated CH matrix elements provide simple formulas which are compared with the intuitive forms introduced into semiempirical theories. Some of the semiempirical formulas, e.g., one-center, one-electron integrals and two-center, two-electron integrals, are in good agreement with our correlated ab initio calculations, while others display substantial departures. For example, the bond length dependence of one-center, two-electron integrals, which are assumed to be independent of bond length in semiempirical theories, is substantial but physically understandable. Corrections are found to the assumed proportionality of resonance and overlap integrals. The bond length dependence of nonclassical three-electron integrals is presented along with the hybrid and exchange integrals that are ignored in zero differential overlap methods.

  18. Shell Model Depiction of Isospin Mixing in sd Shell

    Energy Technology Data Exchange (ETDEWEB)

    Lam, Yi Hua; Smirnova, Nadya A. [CENBG (CNRS/IN2P3 - Universite Bordeaux 1) Chemin du Solarium, 33175 Gradignan (France); Caurier, Etienne [IPHC, IN2P3-CNRS et Universite Louis Pasteur, 67037 Strasbourg (France)

    2011-11-30

    We constructed a new empirical isospin-symmetry breaking (ISB) Hamiltonian in the sd(1s{sub 1/2}, 0d{sub 5/2} and 0d{sub 3/2}) shell-model space. In this contribution, we present its application to two important case studies: (i){beta}-delayed proton emission from {sup 22}Al and (ii) isospin-mixing correction to superallowed 0{sup +}{yields}0{sup +}{beta}-decay ft-values.

  19. Ab initio modeling of small proteins by iterative TASSER simulations

    Directory of Open Access Journals (Sweden)

    Zhang Yang

    2007-05-01

    Full Text Available Abstract Background Predicting 3-dimensional protein structures from amino-acid sequences is an important unsolved problem in computational structural biology. The problem becomes relatively easier if close homologous proteins have been solved, as high-resolution models can be built by aligning target sequences to the solved homologous structures. However, for sequences without similar folds in the Protein Data Bank (PDB library, the models have to be predicted from scratch. Progress in the ab initio structure modeling is slow. The aim of this study was to extend the TASSER (threading/assembly/refinement method for the ab initio modeling and examine systemically its ability to fold small single-domain proteins. Results We developed I-TASSER by iteratively implementing the TASSER method, which is used in the folding test of three benchmarks of small proteins. First, data on 16 small proteins (α-root mean square deviation (RMSD of 3.8Å, with 6 of them having a Cα-RMSD α-RMSD α-RMSD of the I-TASSER models was 3.9Å, whereas it was 5.9Å using TOUCHSTONE-II software. Finally, 20 non-homologous small proteins (α-RMSD of 3.9Å was obtained for the third benchmark, with seven cases having a Cα-RMSD Conclusion Our simulation results show that I-TASSER can consistently predict the correct folds and sometimes high-resolution models for small single-domain proteins. Compared with other ab initio modeling methods such as ROSETTA and TOUCHSTONE II, the average performance of I-TASSER is either much better or is similar within a lower computational time. These data, together with the significant performance of automated I-TASSER server (the Zhang-Server in the 'free modeling' section of the recent Critical Assessment of Structure Prediction (CASP7 experiment, demonstrate new progresses in automated ab initio model generation. The I-TASSER server is freely available for academic users http://zhang.bioinformatics.ku.edu/I-TASSER.

  20. Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systems.

    Science.gov (United States)

    Moura, Gustavo L C; Simas, Alfredo M

    2012-04-05

    In this article, we advance the foundations of a strategy to develop a molecular mechanics method based not on classical mechanics and force fields but entirely on quantum mechanics and localized electron-pair orbitals, which we call quantum molecular mechanics (QMM). Accordingly, we introduce a new manner of calculating Hartree-Fock ab initio wavefunctions of closed shell systems based on variationally preoptimized nonorthogonal electron pair orbitals constructed by linear combinations of basis functions centered on the atoms. QMM is noniterative and requires only one extremely fast inversion of a single sparse matrix to arrive to the one-particle density matrix, to the electron density, and consequently, to the ab initio electrostatic potential around the molecular system, or cluster of molecules. Although QMM neglects the smaller polarization effects due to intermolecular interactions, it fully takes into consideration polarization effects due to the much stronger intramolecular geometry distortions. For the case of methane, we show that QMM was able to reproduce satisfactorily the energetics and polarization effects of all distortions of the molecule along the nine normal modes of vibration, well beyond the harmonic region. We present the first practical applications of the QMM method by examining, in detail, the cases of clusters of helium atoms, hydrogen molecules, methane molecules, as well as one molecule of HeH(+) surrounded by several methane molecules. We finally advance and discuss the potentialities of an exact formula to compute the QMM total energy, in which only two center integrals are involved, provided that the fully optimized electron-pair orbitals are known.

  1. No-Core Shell Model Calculations in Light Nuclei with Three-Nucleon Forces

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, B R; Vary, J P; Nogga, A; Navratil, P; Ormand, W E

    2004-01-08

    The ab initio No-Core Shell Model (NCSM) has recently been expanded to include nucleon-nucleon (NN) and three-nucleon (3N) interactions at the three-body cluster level. Here it is used to predict binding energies and spectra of p-shell nuclei based on realistic NN and 3N interactions. It is shown that 3N force (3NF) properties can be studied in these nuclear systems. First results show that interactions based on chiral perturbation theory lead to a realistic description of {sup 6}Li.

  2. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    Energy Technology Data Exchange (ETDEWEB)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

    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 analogs 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.

  3. 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.

  4. 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...... as the fate of HOCO, determines the oxidation rate of formic acid. At lower temperatures HO2, formed from HOCO + O2, is an important chain carrier and modeling predictions become sensitive to the HOCHO + HO2 reaction. © 2014 The Combustion Institute....... on calculations with the kinetic model. Formic acid is consumed mainly by reaction with OH, yielding OCHO, which dissociates rapidly to CO2 + H, and HOCO, which may dissociate to CO + OH or CO2 + H, or react with H, OH, or O2 to form more stable products. The branching fraction of the HOCHO + OH reaction, as well...

  5. Derivation of a poroelastic flexural shell model

    CERN Document Server

    Mikelic, Andro

    2015-01-01

    In this paper we investigate the limit behavior of the solution to quasi-static Biot's equations in thin poroelastic flexural shells as the thickness of the shell tends to zero and extend the results obtained for the poroelastic plate by Marciniak-Czochra and Mikeli\\'c. We choose Terzaghi's time corresponding to the shell thickness and obtain the strong convergence of the three-dimensional solid displacement, fluid pressure and total poroelastic stress to the solution of the new class of shell equations. The derived bending equation is coupled with the pressure equation and it contains the bending moment due to the variation in pore pressure across the shell thickness. The effective pressure equation is parabolic only in the normal direction. As additional terms it contains the time derivative of the middle-surface flexural strain. Derivation of the model presents an extension of the results on the derivation of classical linear elastic shells by Ciarlet and collaborators to the poroelastic shells case. The n...

  6. Ab Initio Exploration of the Potential Energy Surface of the O_2-SO_2 Open-Shell Complex.

    Science.gov (United States)

    Fawzy, Wafaa M.; Hougen, Jon T.

    2016-06-01

    The O_2-SO_2 complex is believed to be a precursor to acid rain. The previously observed FTMW spectrum suggested internal motions within the complex, but their nature was not identified. Development of an effective Hamiltonian for an open-shell molecule with tunneling requires knowledge of the potential energy surface (PES) and the intrinsic reaction coordinates (IRC) for the paths between minima. A recent ab initio study reported two different nonplanar minima in the ground electronic state of O_2-SO_2. These predictions were based on geometry optimization calculations at the MP2/aug-cc-pVnZ level of theory, with n = 2 and 3. The current work is focused on a highly correlated ab initio investigation of the global PES (a 9-D problem) in the ground triplet electronic state of O_2-SO_2. Because of the high dimensionality in the complex, the PES calculations are partitioned into several two-dimensional cuts through the PES. We have so far explored only a 3-D part of the global PES to look for stable planar configurations. These calculations included geometry optimization, frequency, and single point energy calculations. Calculations were performed using UCCSD(T)/aug-cc-pV(n+D)Z,where n = 2 and 3, level of theory. We used an axis system that defines the radial and the angular van der Waals coordinates for a planar complex as RvW, θ_1, and θ_2. The bond length (RvW) is the distance between the center of mass of the O_2 unit and the S atom. θ_1 and θ_2 are the angles between the van der Waals bond and the O_2 internuclear axis or one of the SO bonds in the SO_2 moiety, respectively. Full geometry optimization calculations predicted a minimum of C_s symmetry in which both the O_2 and SO_2 units are tilted with respect to the van der Waals bond, and RvW = 3.63 {Å}. 3-D PES surface calculations, which involve the RvW, θ_1, and θ_2 vdW coordinates, showed that the optimized structure is the global minimum. In addition, a local minimum at RvW = 3.9 {Å}, which

  7. Retention Models on Core-Shell Columns.

    Science.gov (United States)

    Jandera, Pavel; Hájek, Tomáš; Růžičková, Marie

    2017-07-13

    A thin, active shell layer on core-shell columns provides high efficiency in HPLC at moderately high pressures. We revisited three models of mobile phase effects on retention for core-shell columns in mixed aqueous-organic mobile phases: linear solvent strength and Snyder-Soczewiński two-parameter models and a three-parameter model. For some compounds, two-parameter models show minor deviations from linearity due to neglect of possible minor retention in pure weak solvent, which is compensated for in the three-parameter model, which does not explicitly assume either the adsorption or the partition retention mechanism in normal- or reversed-phase systems. The model retention equation can be formulated as a function of solute retention factors of nonionic compounds in pure organic solvent and in pure water (or aqueous buffer) and of the volume fraction of an either aqueous or organic solvent component in a two-component mobile phase. With core-shell columns, the impervious solid core does not participate in the retention process. Hence, the thermodynamic retention factors, defined as the ratio of the mass of the analyte mass contained in the stationary phase to its mass in the mobile phase in the column, should not include the particle core volume. The values of the thermodynamic factors are lower than the retention factors determined using a convention including the inert core in the stationary phase. However, both conventions produce correct results if consistently used to predict the effects of changing mobile phase composition on retention. We compared three types of core-shell columns with C18-, phenyl-hexyl-, and biphenyl-bonded phases. The core-shell columns with phenyl-hexyl- and biphenyl-bonded ligands provided lower errors in two-parameter model predictions for alkylbenzenes, phenolic acids, and flavonoid compounds in comparison with C18-bonded ligands.

  8. Quantum plasmonics: from jellium models to ab initio calculations

    Directory of Open Access Journals (Sweden)

    Varas Alejandro

    2016-08-01

    Full Text Available Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recently, fully ab initio time-dependent density functional theory (TDDFT calculations of the optical response of these dimers have been carried out. Here, we review the recent work on the impact of the atomic structure on the optical properties of such systems. We show that TDDFT can be an invaluable tool to simulate the time evolution of plasmonic modes, providing fundamental understanding into the underlying microscopical mechanisms.

  9. Hoyle state and rotational features in Carbon-12 within a no-core shell-model framework

    Energy Technology Data Exchange (ETDEWEB)

    Dreyfuss, Alison C., E-mail: adreyf1@lsu.edu [Keene State College, Keene, NH 03435 (United States); Launey, Kristina D.; Dytrych, Tomáš; Draayer, Jerry P. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Bahri, Chairul [Department of Physics, University of Notre Dame, Notre Dame, IN 46556-5670 (United States)

    2013-12-18

    By using only a fraction of the model space extended beyond current no-core shell-model limits and a many-nucleon interaction with a single parameter, we gain additional insight within a symmetry-guided shell-model framework, into the many-body dynamics that gives rise to the ground state rotational band together with phenomena tied to alpha-clustering substructures in the low-lying states in {sup 12}C, and in particular, the challenging Hoyle state and its first 2{sup +} and 4{sup +} excitations. For these states, we offer a novel perspective emerging out of no-core shell-model considerations, including a discussion of associated nuclear deformation and matter radii. This, in turn, provides guidance for ab initio shell models by informing key features of nuclear structure and the interaction.

  10. Model Potentials for a C60 Shell

    CERN Document Server

    Manson, S T; Msezane, A Z

    2016-01-01

    The spatial distribution of electric charges forming a square well potential has been analyzed. It is shown that this potential is created by two concentric spheres with a double layer of charges. A C60 shell potential has been calculated under the assumption that it is formed by the averaged charge density of a neutral atom. It is further demonstrated that the phenomenological potentials simulating the C60 shell potential belong to a family of potentials with a non-flat bottom. Two possible types of C60 model potentials are proposed and their parameters have been calculated. AMS (MOS) Subject Classification. 62P35, 81V55

  11. Shape coexistence: the shell model view

    Science.gov (United States)

    Poves, A.

    2016-02-01

    We shall discuss the meaning of the ‘nuclear shape’ in the laboratory frame proper to the spherical shell model. A brief historical promenade will bring us from Elliott’s SU3 breakthrough to today’s large scale shell model calculations. A section is devoted to the algebraic model which extends drastically the field of applicability of Elliot’s SU3, providing a precious heuristic guidance for the exploration of collectivity in the nuclear chart. Shape coexistence and shape mixing will be shown to occur as the result of the competition between the main actors in the nuclear dynamics; the spherical mean field, and the pairing and quadrupole-quadrupole interactions. These ideas will be illustrated with examples in magic nuclei (40Ca and 68Ni); neutron rich semi-magic (32Mg, and 64Cr); and in proton rich N = Z (72Kr).

  12. Ab initio modelling of boron related defects in amorphous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Tiago A.; Torres, Vitor J.B. [Department of Physics, University of Aveiro, Campus Santiago, 3810-193 Aveiro (Portugal)

    2012-10-15

    We have modeled boron related point defects in amorphous silicon, using an ab initio method, the Density functional theory-pseudopotential code Aimpro. The boron atoms were embedded in 64 atom amorphous silicon cubic supercells. The calculations were performed using boron defects in 15 different supercells. These supercells were developed using a modified Wooten-Winer-Weaire bond switching mechanism. In average, the properties of the 15 supercells agree with the observed radial and bond angle distributions, as well the electronic and vibrational density of states and Raman spectra. In amorphous silicon it has been very hard to find real self-interstitials, since for almost all the tested configurations, the amorphous lattice relaxes overall. We found that substitutional boron prefers to be 4-fold coordinated. We find also an intrinsic hole-trap in the non-doped amorphous lattice, which may explain the low efficiency of boron doping. The local vibrational modes are, in average, higher than the correspondent crystalline values (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Ab initio modeling of decomposition in iron based alloys

    Science.gov (United States)

    Gorbatov, O. I.; Gornostyrev, Yu. N.; Korzhavyi, P. A.; Ruban, A. V.

    2016-12-01

    This paper reviews recent progress in the field of ab initio based simulations of structure and properties of Fe-based alloys. We focus on thermodynamics of these alloys, their decomposition kinetics, and microstructure formation taking into account disorder of magnetic moments with temperature. We review modern theoretical tools which allow a consistent description of the electronic structure and energetics of random alloys with local magnetic moments that become totally or partially disordered when temperature increases. This approach gives a basis for an accurate finite-temperature description of alloys by calculating all the relevant contributions to the Gibbs energy from first-principles, including a configurational part as well as terms due to electronic, vibrational, and magnetic excitations. Applications of these theoretical approaches to the calculations of thermodynamics parameters at elevated temperatures (solution energies and effective interatomic interactions) are discussed including atomistic modeling of decomposition/clustering in Fe-based alloys. It provides a solid basis for understanding experimental data and for developing new steels for modern applications. The precipitation in Fe-Cu based alloys, the decomposition in Fe-Cr, and the short-range order formation in iron alloys with s-p elements are considered as examples.

  14. Nuclear level density: Shell-model approach

    Science.gov (United States)

    Sen'kov, Roman; Zelevinsky, Vladimir

    2016-06-01

    Knowledge of the nuclear level density is necessary for understanding various reactions, including those in the stellar environment. Usually the combinatorics of a Fermi gas plus pairing is used for finding the level density. Recently a practical algorithm avoiding diagonalization of huge matrices was developed for calculating the density of many-body nuclear energy levels with certain quantum numbers for a full shell-model Hamiltonian. The underlying physics is that of quantum chaos and intrinsic thermalization in a closed system of interacting particles. We briefly explain this algorithm and, when possible, demonstrate the agreement of the results with those derived from exact diagonalization. The resulting level density is much smoother than that coming from conventional mean-field combinatorics. We study the role of various components of residual interactions in the process of thermalization, stressing the influence of incoherent collision-like processes. The shell-model results for the traditionally used parameters are also compared with standard phenomenological approaches.

  15. Delta Shell: Integrated Modeling by Example

    Science.gov (United States)

    Donchyts, G.; Jagers, B.; Baart, F.; Geer, P. V.

    2011-12-01

    We present the integrated modeling environment Delta Shell. It supports the full workflow of integrated environmental modeling: setup, configuration, simulation, analysis and reporting of results. Many components of the environment can be reused independently, allowing development of scientific, geospatial and other applications focused on data analysis, editing, visualization and storage. One of the unique features is that the Delta Shell environment integrates models from many different fields, such as hydrodynamics, hydrology, morphology, ecology, water quality, geospatial and decision support systems. This integration is possible due to flexible general data types, lightweight model coupling framework, the plugin system and the inclusion of a number of high quality open source components. Here we will use the open source morphological model XBeach as an example showing how to integrate models into the Delta Shell environment. Integration of XBeach adds a graphical interface which can be used to make testing coastal safety for complicated coastal areas easier. By using this example, we give an overview of the modeling framework and its possibilities. To increase the usability, the model is integrated with a coastal profile data set covering the whole coast of the Netherlands. This gives the end user a system to easily use the model for scanning the safety of the Dutch coast. The reuse of the components of the environment individually or combined is encouraged. They are available as separate components and have minimal or no dependencies on other components. This includes libraries to work with scientific multidimensional data, geospatial data (in particular geospatial coverages: values of some quantities defined on a spatial domain), editors, visualisation of time-dependent data and the modeling framework (projects, data linking, workflow management, model integration). Most components and the XBeach example are available as open source.

  16. Symmetries and deformations in the spherical shell model

    Science.gov (United States)

    Van Isacker, P.; Pittel, S.

    2016-02-01

    We discuss symmetries of the spherical shell model that make contact with the geometric collective model of Bohr and Mottelson. The most celebrated symmetry of this kind is SU(3), which is the basis of Elliott’s model of rotation. It corresponds to a deformed mean field induced by a quadrupole interaction in a single major oscillator shell N and can be generalized to include several major shells. As such, Elliott’s SU(3) model establishes the link between the spherical shell model and the (quadrupole component of the) geometric collective model. We introduce the analogue symmetry induced by an octupole interaction in two major oscillator shells N-1 and N, leading to an octupole-deformed solution of the spherical shell model. We show that in the limit of large oscillator shells, N\\to ∞ , the algebraic octupole interaction tends to that of the geometric collective model.

  17. 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.

  18. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    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...

  19. Shell Model States in the Continuum

    CERN Document Server

    Shirokov, A M; Mazur, I A; Vary, J P

    2016-01-01

    We suggest a method for calculating scattering phase shifts and energies and widths of resonances which utilizes only eigenenergies obtained in variational calculations with oscillator basis and their dependence on oscillator basis spacing $\\hbar\\Omega$. We make use of simple expressions for the $S$-matrix at eigenstates of a finite (truncated) Hamiltonian matrix in the oscillator basis obtained in the HORSE ($J$-matrix) formalism of quantum scattering theory. The validity of the suggested approach is verified in calculations with model Woods--Saxon potentials and applied to calculations of $n\\alpha$ resonances and non-resonant scattering using the no-core shell model.

  20. Dynamical symmetries of the shell model

    Energy Technology Data Exchange (ETDEWEB)

    Van Isacker, P

    2000-07-01

    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)

  1. A model of layered prismatic shells

    Science.gov (United States)

    Jaiani, George

    2016-05-01

    The present paper is devoted to a model for elastic layered prismatic shells which is constructed by means of a suggested in the paper approach which essentially differs from the known approaches for constructing models of laminated structures. Using Vekua's dimension reduction method after appropriate modifications, hierarchical models for elastic layered prismatic shells are constructed. We get coupled governing systems for the whole structure in the projection of the structure. The advantage of this model consists in the fact that we solve boundary value problems separately for each ply. In addition, beginning with the second ply, we use a solution of a boundary value problem of the preceding ply. We indicate ways of investigating boundary value problems for the governing systems. For the sake of simplicity, we consider the case of two plies, in the zeroth approximation. However, we also make remarks concerning the cases when either the number of plies is more than two or higher-order approximations (hierarchical models) should be applied. As an example, we consider a special case of deformation and solve the corresponding boundary value problem in the explicit form.

  2. Light Nuclei in the Framework of the Symplectic No-Core Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Draayer, Jerry P.; Dytrych, Tomas; Sviratcheva, Kristina D.; Bahri, Chairul; /Louisiana State U.; Vary, James P.; /Iowa State U. /LLNL, Livermore /SLAC

    2007-04-02

    A symplectic no-core shell model (Sp-NCSM) is constructed with the goal of extending the ab-initio NCSM to include strongly deformed higher-oscillator-shell configurations and to reach heavier nuclei that cannot be studied currently because the spaces encountered are too large to handle, even with the best of modern-day computers. This goal is achieved by integrating two powerful concepts: the ab-initio NCSM with that of the Sp(3,R) {contains} SU(3) group-theoretical approach. The NCSM uses modern realistic nuclear interactions in model spaces that consists of many-body configurations up to a given number of {h_bar}{Upsilon} excitations together with modern high-performance parallel computing techniques. The symplectic theory extends this picture by recognizing that when deformed configurations dominate, which they often do, the model space can be better selected so less relevant low-lying {h_bar}{Upsilon} configurations yield to more relevant high-lying {h_bar}{Upsilon} configurations, ones that respect a near symplectic symmetry found in the Hamiltonian. Results from an application of the Sp-NCSM to light nuclei are compared with those for the NCSM and with experiment.

  3. Thermochemical data for CVD modeling from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ho, P. [Sandia National Labs., Albuquerque, NM (United States); Melius, C.F. [Sandia National Labs., Livermore, CA (United States)

    1993-12-31

    Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.

  4. 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.

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

    Science.gov (United States)

    Keegan, Ronan M; Bibby, Jaclyn; Thomas, Jens; Xu, Dong; Zhang, Yang; Mayans, Olga; Winn, Martyn D; Rigden, Daniel J

    2015-02-01

    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.

  6. SD-Pair Shell Model for Identical Nuclear Systems

    Institute of Scientific and Technical Information of China (English)

    LUO Yan-An; PAN Feng; NING Ping-Zhi; Jerry P. Draayer

    2005-01-01

    @@ Typical spectra corresponding to vibrational, rotational and γ-soft cases were studied within the framework of nucleon-pair shell model truncated to SD-subspace. It is found that the three limiting cases all can be reproduced approximately. The analysis not only shows that the IBM indeed has a sound shell model foundation, but also confirms that the truncation scheme adopted in the SD-pair shell model seems to be reasonable.

  7. Emergence of cluster structures and collectivity within a no-core shell-model framework

    Science.gov (United States)

    Launey, K. D.; Dreyfuss, A. C.; Draayer, J. P.; Dytrych, T.; Baker, R.

    2014-12-01

    An innovative symmetry-guided concept, which capitalizes on partial as well as exact symmetries that underpin the structure of nuclei, is discussed. Within this framework, ab initio applications of the theory to light nuclei reveal the origin of collective modes and the emergence a simple orderly pattern from first principles. This provides a strategy for determining the nature of bound states of nuclei in terms of a relatively small fraction of the complete shell-model space, which, in turn, can be used to explore ultra-large model spaces for a description of alpha-cluster and highly deformed structures together with the associated rotations. We find that by using only a fraction of the model space extended far beyond current no-core shell-model limits and a long-range interaction that respects the symmetries in play, the outcome reproduces characteristic features of the low-lying 0+ states in 12 C (including the elusive Hoyle state and its 2+ excitation) and agrees with ab initio results in smaller spaces. This is achieved by selecting those particle configurations and components of the interaction found to be foremost responsible for the primary physics governing clustering phenomena and large spatial deformation in the ground-state and Hoyle-state rotational bands of 12 C. For these states, we offer a novel perspective emerging out of no-core shell-model considerations, including a discussion of associated nuclear deformation, matter radii, and density distribution. The framework we find is also extensible to negative-parity states (e.g., the 3-1 state in 12C) and beyond, namely, to the low-lying 0+ states of 8Be as well as the ground-state rotational band of Ne, Mg, and Si isotopes. The findings inform key features of the nuclear interaction and point to a new insight into the formation of highly-organized simple patterns in nuclear dynamics.

  8. Multiscaling in superfluid turbulence: A shell-model study

    Science.gov (United States)

    Shukla, Vishwanath; Pandit, Rahul

    2016-10-01

    We examine the multiscaling behavior of the normal- and superfluid-velocity structure functions in three-dimensional superfluid turbulence by using a shell model for the three-dimensional (3D) Hall-Vinen-Bekharevich-Khalatnikov (HVBK) equations. Our 3D-HVBK shell model is based on the Gledzer-Okhitani-Yamada shell model. We examine the dependence of the multiscaling exponents on the normal-fluid fraction and the mutual-friction coefficients. Our extensive study of the 3D-HVBK shell model shows that the multiscaling behavior of the velocity structure functions in superfluid turbulence is more complicated than it is in fluid turbulence.

  9. Configuration-averaged open shell ab initio method for crystal field levels and magnetic properties of lanthanide(III) complexes

    CERN Document Server

    Heuvel, Willem Van den; Soncini, Alessandro

    2015-01-01

    We present an ab initio methodology dedicated to the determination of the electronic structure and magnetic properties of ground and low-lying excited states, i.e., the crystal field levels, in lanthanide(III) complexes. Currently, the most popular and successful ab initio approach is the CASSCF/RASSI-SO method, consisting of the optimization of multiple complete active space self-consistent field (CASSCF) spin eigenfunctions, followed by full diagonalization of the spin--orbit coupling (SOC) Hamiltonian in the basis of the CASSCF spin states featuring spin-dependent orbitals. Based on two simple observations valid for Ln(III) complexes, namely: (i) CASSCF 4f atomic orbitals are expected to change very little when optimized for different multiconfigurational states belonging to the 4f-electronic configuration, (ii) due to strong SOC the total spin is not a good quantum number, we propose here an efficient ab initio strategy which completely avoids any multiconfigurational calculation, by optimizing a unique s...

  10. Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions.

    Science.gov (United States)

    Changlani, Hitesh J; Zheng, Huihuo; Wagner, Lucas K

    2015-09-14

    We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U(∗)/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.

  11. Ab initio charge-carrier mobility model for amorphous molecular semiconductors

    Science.gov (United States)

    Massé, Andrea; Friederich, Pascal; Symalla, Franz; Liu, Feilong; Nitsche, Robert; Coehoorn, Reinder; Wenzel, Wolfgang; Bobbert, Peter A.

    2016-05-01

    Accurate charge-carrier mobility models of amorphous organic molecular semiconductors are essential to describe the electrical properties of devices based on these materials. The disordered nature of these semiconductors leads to percolative charge transport with a large characteristic length scale, posing a challenge to the development of such models from ab initio simulations. Here, we develop an ab initio mobility model using a four-step procedure. First, the amorphous morphology together with its energy disorder and intermolecular charge-transfer integrals are obtained from ab initio simulations in a small box. Next, the ab initio information is used to set up a stochastic model for the morphology and transfer integrals. This stochastic model is then employed to generate a large simulation box with modeled morphology and transfer integrals, which can fully capture the percolative charge transport. Finally, the charge-carrier mobility in this simulation box is calculated by solving a master equation, yielding a mobility function depending on temperature, carrier concentration, and electric field. We demonstrate the procedure for hole transport in two important molecular semiconductors, α -NPD and TCTA. In contrast to a previous study, we conclude that spatial correlations in the energy disorder are unimportant for α -NPD. We apply our mobility model to two types of hole-only α -NPD devices and find that the experimental temperature-dependent current density-voltage characteristics of all devices can be well described by only slightly decreasing the simulated energy disorder strength.

  12. 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.

  13. Shell Model Description of Neutron-Deficient Sn Isotopes

    Institute of Scientific and Technical Information of China (English)

    Erdal Dikmen

    2009-01-01

    The shell model calculations in the sdgh major shell for the neutron-deficient 106,107,108,109Sn isotopes have been carried out by using CD-Bonn and Nijmegenl two-body effective nucleon-nucleon interactions. The single-shell states and the corresponding matrix elements needed for describing Sn isotopes are reconstructed to calculate the coefficient of fractional parantage by reducing the calculation requirements. This reconstruction allows us to do the shell model calculations of the neutron deficient Sn isotopes in very reasonable time. The results are compared to the recent high-resolution experimental data and found to be in good agreement with experiments.

  14. Off-shell BCJ Relation in Nonlinear Sigma Model

    CERN Document Server

    Chen, Gang; Liu, Hanqing

    2016-01-01

    We investigate relations among tree-level off-shell currents in nonlinear sigma model. Under Cayley parametrization, we propose and prove a general revised BCJ relation for even-point currents. Unlike the on-shell BCJ relation, the off-shell one behaves quite differently from Yang-Mills theory although the algebraic structure is the same. After performing the permutation summation in the revised BCJ relation, the sum is non-vanishing, instead, it equals to the sum of sub-current products with the BCJ coefficients under a specific ordering, which is presented by an explicit formula. Taking on-shell limit, this identity is reduced to the on-shell BCJ relation, and thus provides the full off-shell correspondence of tree-level BCJ relation in nonlinear sigma model.

  15. Effective Interactions and Operators in Nuclei within the No-Core Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, B; Navratil, P; Stetcu, I; Vary, J

    2005-09-14

    We review the application of effective operator formalism to the ab initio no core shell model (NCSM). For short-range operators, such as the nucleon-nucleon potential, the unitary-transformation method works extremely well at the two-body cluster approximation and good results are obtained for the binding energies and excitation spectra of light nuclei (A {<=} 16). However, for long-range operators, such as the radius or the quadrupole moment, performing this unitary transformation at the two-body cluster level, does not include the higher-order correlations needed to renormalize these long-range operators adequately. Usually, such correlations can be obtained either by increasing the order of the cluster approximation, or by increasing the model space. We will discuss the difficulties of these approaches as well as alternate possible solutions for including higher-order correlations in small model spaces.

  16. Transmission electron microscopy and ab initio calculations to relate interfacial intermixing and the magnetism of core/shell nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Chi, C.-C.; Hsiao, C.-H.; Ouyang, Chuenhou, E-mail: houyang@mx.nthu.edu.tw [Materials Science and Engineering, National Tsing Hua University, Hsinchu, Taiwan (China); Skoropata, E.; Lierop, J. van [Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada)

    2015-05-07

    Significant efforts towards understanding bi-magnetic core-shell nanoparticles are underway currently as they provide a pathway towards properties unavailable with single-phased systems. Recently, we have demonstrated that the magnetism of γ-Fe2O3/CoO core-shell nanoparticles, in particular, at high temperatures, originates essentially from an interfacial doped iron-oxide layer that is formed by the migration of Co{sup 2+} from the CoO shell into the surface layers of the γ-Fe2O3 core [Skoropata et al., Phys. Rev. B 89, 024410 (2014)]. To examine directly the nature of the intermixed layer, we have used high-resolution transmission electron microscopy (HRTEM) and first-principles calculations to examine the impact of the core-shell intermixing at the atomic level. By analyzing the HRTEM images and energy dispersive spectra, the level and nature of intermixing was confirmed, mainly as doping of Co into the octahedral site vacancies of γ-Fe2O3. The average Co doping depths for different processing temperatures (150 °C and 235 °C) were 0.56 nm and 0.78 nm (determined to within 5% through simulation), respectively, establishing that the amount of core-shell intermixing can be altered purposefully with an appropriate change in synthesis conditions. Through first-principles calculations, we find that the intermixing phase of γ-Fe2O3 with Co doping is ferromagnetic, with even higher magnetization as compared to that of pure γ-Fe2O3. In addition, we show that Co doping into different octahedral sites can cause different magnetizations. This was reflected in a change in overall nanoparticle magnetization, where we observed a 25% reduction in magnetization for the 235 °C versus the 150 °C sample, despite a thicker intermixed layer.

  17. First-principles results for electromagnetic properties of s d shell nuclei

    Science.gov (United States)

    Saxena, Archana; Srivastava, Praveen C.

    2017-08-01

    In this work we present ab initio shell-model calculations for electric quadrupole moments and magnetic dipole moments of s d shell nuclei using valence-space Hamiltonians derived with two ab initio approaches: the in-medium similarity renormalization group (IM-SRG) and the coupled-cluster effective interaction (CCEI). Results are in reasonable agreement with the available experimental data as well as with the results from the phenomenological USDB effective interaction. This work will add more information to the available ab initio results for the spectroscopy of s d shell nuclei.

  18. Shell Model Estimate of Electric Dipole Moments for Xe Isotopes

    Science.gov (United States)

    Teruya, Eri; Yoshinaga, Naotaka; Higashiyama, Koji

    The nuclear Schiff moments of Xe isotopes which induce electric dipole moments of neutral Xe atoms is theoretically estimated. Parity and time-reversal violating two-body nuclear interactions are assumed. The nuclear wave functions are calculated in terms of the nuclear shell model. Influences of core excitations on the Schiff moments in addition to the over-shell excitations are discussed.

  19. Simple model on collisionless thin-shell instability growth

    CERN Document Server

    Doria, Domenico; Dieckmann, Mark E

    2016-01-01

    The manuscript discusses a simple model on the Thin Shell Instability (TSI) growth phenomenon at early stage, by only imposing the fulfillment of conservation laws; and in particular just applying the laws of mass and linear momentum conservation, without taking into account the energy partitioning inside the thin shell.

  20. Shell Model for Warm Rotating Nuclei

    CERN Document Server

    Matsuo, M; Vigezzi, E; Broglia, R A; Yoshida, K

    1997-01-01

    In order to provide a microscopic description of levels and E2 transitions in rapidly rotating nuclei with internal excitation energy up to a few MeV, use is made of a shell model which combines the cranked Nilsson mean-field and the residual surface delta two-body force. The damping of collective rotational motion is investigated in the case of a typical rare-earth nucleus, namely \\Yb. It is found that rotational damping sets in at around 0.8 MeV above the yrast line, and the levels which form rotational band structures are thus limited. We predict at a given rotational frequency existence of about 30 rotational bands of various lengths, in overall agreement with the experimental findings. The onset of the rotational damping proceeds quite gradually as a function of the internal excitation energy. The transition region extends up to around 2 MeV above yrast and it is characterized by the presence of scars of discrete rotational bands which extend over few spin values and stand out among the damped transition...

  1. Spin-orbit decomposition of ab initio wavefunctions

    OpenAIRE

    Johnson, Calvin W.

    2014-01-01

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum $j$, leading to $j$-$j$ coupling, phenomenological models suggested decades ago that for $0p$-shell nuclides a simpler picture can be realized via coupling of total spin $S$ and total orbital angular momentum $L$. I revisit this idea with large-basis, no-core shell model (NCSM) calculations using modern \\textit{ab initio} two-body interactions, and dissect the resulti...

  2. Energy transfers in shell models for magnetohydrodynamics turbulence.

    Science.gov (United States)

    Lessinnes, Thomas; Carati, Daniele; Verma, Mahendra K

    2009-06-01

    A systematic procedure to derive shell models for magnetohydrodynamic turbulence is proposed. It takes into account the conservation of ideal quadratic invariants such as the total energy, the cross helicity, and the magnetic helicity, as well as the conservation of the magnetic energy by the advection term in the induction equation. This approach also leads to simple expressions for the energy exchanges as well as to unambiguous definitions for the energy fluxes. When applied to the existing shell models with nonlinear interactions limited to the nearest-neighbor shells, this procedure reproduces well-known models but suggests a reinterpretation of the energy fluxes.

  3. Ab initio atomic recombination reaction energetics on model heat shield surfaces

    Science.gov (United States)

    Senese, Fredrick; Ake, Robert

    1992-01-01

    Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure.

  4. Thin Shell Model for NIF capsule stagnation studies

    Science.gov (United States)

    Hammer, J. H.; Buchoff, M.; Brandon, S.; Field, J. E.; Gaffney, J.; Kritcher, A.; Nora, R. C.; Peterson, J. L.; Spears, B.; Springer, P. T.

    2015-11-01

    We adapt the thin shell model of Ott et al. to asymmetric ICF capsule implosions on NIF. Through much of an implosion, the shell aspect ratio is large so the thin shell approximation is well satisfied. Asymmetric pressure drive is applied using an analytic form for ablation pressure as a function of the x-ray flux, as well as time-dependent 3D drive asymmetry from hohlraum calculations. Since deviations from a sphere are small through peak velocity, we linearize the equations, decompose them by spherical harmonics and solve ODE's for the coefficients. The model gives the shell position, velocity and areal mass variations at the time of peak velocity, near 250 microns radius. The variables are used to initialize 3D rad-hydro calculations with the HYDRA and ARES codes. At link time the cold fuel shell and ablator are each characterized by a density, adiabat and mass. The thickness, position and velocity of each point are taken from the thin shell model. The interior of the shell is filled with a uniform gas density and temperature consistent with the 3/2PV energy found from 1D rad-hydro calculations. 3D linked simulations compare favorably with integrated simulations of the entire implosion. Through generating synthetic diagnostic data, the model offers a method for quickly testing hypothetical sources of asymmetry and comparing with experiment. Prepared by LLNL under Contract DE-AC52-07NA27344.

  5. Spurious Shell Closures in the Relativistic Mean Field Model

    CERN Document Server

    Geng, L S; Toki, H; Long, W H; Shen, G

    2006-01-01

    Following a systematic theoretical study of the ground-state properties of over 7000 nuclei from the proton drip line to the neutron drip line in the relativistic mean field model [Prog. Theor. Phys. 113 (2005) 785], which is in fair agreement with existing experimental data, we observe a few spurious shell closures, i.e. proton shell closures at Z=58 and Z=92. These spurious shell closures are found to persist in all the effective forces of the relativistic mean field model, e.g. TMA, NL3, PKDD and DD-ME2.

  6. Elastic turbulence in a shell model of polymer solution

    CERN Document Server

    Ray, Samriddhi Sankar

    2016-01-01

    We show that, at low inertia and large elasticity, shell models of viscoelastic fluids develop a chaotic behaviour with properties similar to those of elastic turbulence. The low dimensionality of shell models allows us to explore a wide range both in polymer concentration and in Weissenberg number. Our results demonstrate that the physical mechanisms at the origin of elastic turbulence do not rely on the boundary conditions or on the geometry of the mean flow.

  7. 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...... systems in the future. A few examples will be discussed. Contents 12.1 Introduction...........307 12.2 Brief introduction to Raman spectroscopy ..............309 12.2.1 Basics .....................309 12.2.2 Experimental, fluorescence and fouriertransform- Raman spectroscopy instrumentation ...... 311 12.......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...

  8. 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.)

  9. 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.)

  10. Spin-orbit decomposition of ab initio wavefunctions

    CERN Document Server

    Johnson, Calvin W

    2014-01-01

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum $j$, leading to $j$-$j$ coupling, phenomenological models suggested decades ago that for $0p$-shell nuclides a simpler picture can be realized via coupling of total spin $S$ and total orbital angular momentum $L$. I revisit this idea with large-basis, no-core shell model (NCSM) calculations using modern \\textit{ab initio} two-body interactions, and dissect the resulting wavefunctions into their component $L$- and $S$-components. Remarkably, there is broad agreement with calculations using the phenomenological Cohen-Kurath forces, despite a gap of nearly fifty years and six orders of magnitude in basis dimensions. I suggest $L$-$S$ may be a useful tool for analyzing \\textit{ab initio} wavefunctions of light nuclei, for example in the case of rotational bands.

  11. Spin-orbit decomposition of ab initio nuclear wave functions

    Science.gov (United States)

    Johnson, Calvin W.

    2015-03-01

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum j , leading to j -j coupling, decades ago phenomenological models suggested that a simpler picture for 0 p -shell nuclides can be realized via coupling of the total spin S and total orbital angular momentum L . I revisit this idea with large-basis, no-core shell-model calculations using modern ab initio two-body interactions and dissect the resulting wave functions into their component L - and S -components. Remarkably, there is broad agreement with calculations using the phenomenological Cohen-Kurath forces, despite a gap of nearly 50 years and six orders of magnitude in basis dimensions. I suggest that L -S decomposition may be a useful tool for analyzing ab initio wave functions of light nuclei, for example, in the case of rotational bands.

  12. 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...... will be applied to many more systems in the future. A few examples will be discussed....

  13. 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-bearing...... element analysis software Abaqus as a Python script, which translates the information to an Abaqus CAE-model. In pyFormex the model has been prepared for applying the meshing in Abaqus, by allocation of edge seeds, and by defining geometry sets for easy handling....... at Ghent University, has been used to accommodate a parametric generation of plate shell structures. This generation includes the basic facetted shell geometry, joint areas that reproduce given connection characteristics, loads and boundary conditions. From pyFormex the model is exported to the finite...

  14. 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, (SiO2)57.5-(B2O3)10-(Na2O)15-(CaO)15-(MoO3)2.5 and (SiO2)57.3-(B2O3)20-(Na2O)6.8-(Li2O)13.4-(MoO3)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 (Na2MoO4 and CaMoO4). 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.

  15. Shell

    OpenAIRE

    Harper, Catherine

    2006-01-01

    Susie MacMurray's Shell installation manifests in Pallant House Gallery, Chichester, like some pulsing exotica, a heavily-textured wall-paper, darkly decorative, heavily luxurious, broodingly present, with more than a hint of the uncanny or the gothic. A remarkable undertaking by an artist of significance, this work's life-span will be just one year, and then it will disappear, leaving no physical trace, but undoubtedly contributing in a much less tangible way to an already rich layering of n...

  16. 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., organism and high (>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

  17. A predictive model of shell morphology in CdSe/CdS core/shell quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Ke; Kelley, David F., E-mail: dfkelley@ucmerced.edu [Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States)

    2014-11-21

    Lattice mismatch in core/shell nanoparticles occurs when the core and shell materials have different lattice parameters. When there is a significant lattice mismatch, a coherent core-shell interface results in substantial lattice strain energy, which can affect the shell morphology. The shell can be of uniform thickness or can be rough, having thin and thick regions. A smooth shell minimizes the surface energy at the expense of increased lattice strain energy and a rough shell does the opposite. A quantitative treatment of the lattice strain energy in determining the shell morphology of CdSe/CdS core/shell nanoparticles is presented here. We use the inhomogeneity in hole tunneling rates through the shell to adsorbed hole acceptors to quantify the extent of shell thickness inhomogeneity. The results can be understood in terms of a model based on elastic continuum calculations, which indicate that the lattice strain energy depends on both core size and shell thickness. The model assumes thermodynamic equilibrium, i.e., that the shell morphology corresponds to a minimum total (lattice strain plus surface) energy. Comparison with the experimental results indicates that CdSe/CdS nanoparticles undergo an abrupt transition from smooth to rough shells when the total lattice strain energy exceeds about 27 eV or the strain energy density exceeds 0.59 eV/nm{sup 2}. We also find that the predictions of this model are not followed for CdSe/CdS nanoparticles when the shell is deposited at very low temperature and therefore equilibrium is not established.

  18. Geometrically nonlinear creeping mathematic models of shells with variable thickness

    Directory of Open Access Journals (Sweden)

    V.M. Zhgoutov

    2012-08-01

    Full Text Available Calculations of strength, stability and vibration of shell structures play an important role in the design of modern devices machines and structures. However, the behavior of thin-walled structures of variable thickness during which geometric nonlinearity, lateral shifts, viscoelasticity (creep of the material, the variability of the profile take place and thermal deformation starts up is not studied enough.In this paper the mathematical deformation models of variable thickness shells (smoothly variable and ribbed shells, experiencing either mechanical load or permanent temperature field and taking into account the geometrical nonlinearity, creeping and transverse shear, were developed. The refined geometrical proportions for geometrically nonlinear and steadiness problems are given.

  19. Novel Extrapolation Method in the Monte Carlo Shell Model

    CERN Document Server

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

    2010-01-01

    We propose an extrapolation method utilizing energy variance in the Monte Carlo shell model in order 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 current limit of exact diagonalization is shown for the $pf$+$g_{9/2}$-shell calculation of $^{64}$Ge.

  20. Shell-model studies of the N=14 and 16 shell closures in neutron-rich nuclei

    Institute of Scientific and Technical Information of China (English)

    YUAN Cen-Xi; QI Chong; XU Fu-Rong

    2009-01-01

    Shell-model studies on the N = 14 and 16 shell closures in neutron-rich Be, C, O and Ne isotopes are presented. We calculate, with the WBT interaction, the excited states in these nuclei. The calculations agree with recent experiment data. Excited energies and B(E2) values are displayed to discuss the shell closures.Our results support the N = 16 shell closure in these isotopes, while indicating a disappearance of N = 14 shell closure in Be and C isotopes.

  1. 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)

  2. Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K. [Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green St., Urbana, Illinois 61801 (United States)

    2015-09-14

    We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.

  3. Shell model states around $^{208}Pb$

    CERN Document Server

    Liendo, J A; Gómez, R; Caussyn, D D

    2015-01-01

    The experimental binding energies of single-particle and single-hole neutron states belonging to neutron shells that extend from N = 126 to 184 and 82 to 126 respectively, have been reproduced by solving Schr\\"{o}edinger's equation with a potential containing the traditional Woods-Saxon (WS) plus spin-orbit (SO) potential [1-6], and a superficial term proportional to the derivative of a Woods-Saxon like potential. The agreement between theory and experiment has been achieved by varying the strength of the superficial potential for each state studied, until the theoretical binding energy matches the corresponding measured value. Our results indicate the existence of a explicit relationship between the strength of the superficial potential and the orbital angular momentum quantum number $\\ell$ of the state. This dependence has been used to make reasonable predictions for the excitation energy centroids of states located inside and outside the neutron shells investigated. Comparisons are made with results report...

  4. Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization

    Science.gov (United States)

    Arntsen, Christopher; Chen, Chen; Voth, Gregory A.

    2017-09-01

    We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution functions for the MS-RMD models are shown to faithfully reproduce those of AIMD. The models are developed using an algorithm based on relative entropy minimization, thus demonstrating the ability of the method to rapidly generate accurate and highly efficient reactive MD force fields.

  5. Models for Self-Gravitating Photon Shells and Geons

    CERN Document Server

    Andréasson, Håkan; Thaller, Maximilian

    2015-01-01

    We prove existence of spherically symmetric, static, self-gravitating photon shells as solutions to the massless Einstein-Vlasov system. The solutions are highly relativistic in the sense that the ratio $2m(r)/r$ is close to $8/9$, where $m(r)$ is the Hawking mass and $r$ is the area radius. In 1955 Wheeler constructed, by numerical means, so called idealized spherically symmetric geons, i.e. solutions of the Einstein-Maxwell equations for which the energy momentum tensor is spherically symmetric on a time average. The structure of these solutions is such that the electromagnetic field is confined to a thin shell for which the ratio $2m/r$ is close to $8/9$, i.e., the solutions are highly relativistic photon shells. The solutions presented in this work provide an alternative model for photon shells or idealized spherically symmetric geons.

  6. 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.

  7. Shell model spectroscopy far from stability

    Science.gov (United States)

    Poves, A.

    2017-08-01

    I will discuss the impact of the research on exotic nuclei carried out at ISOLDE and later on, following its impulse, in many laboratories worldwide, in our present knowledge of the nuclear dynamics. I will put particular emphasis on the occurrence of islands of inversion (IoI) at several magic numbers for the neutrons, far from stability. I will also discuss the appearance of new local shell closures in the calcium and silicon isotopic chains, and qualify their status as new doubly magic nuclei. This article belongs to the Focus on Exotic Beams at ISOLDE: A Laboratory Portrait special issue.

  8. Cluster model of s- and p-shell hypernuclei

    Indian Academy of Sciences (India)

    Mohammad Shoeb; Alemiye Mamo; Amanuel Fessahatsion

    2007-06-01

    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 taken as input. The of $_{ }^{6}$He is explained and $_{ }^{5}$He and $_{ }^{5}$H are predicted to be particle stable in the -core model. The results for s-shell hypernuclei are in excellent agreement with those of non-VMC calculations. The $_{}^{10}$Be in model is overbound for combinations of and potentials. A phenomenological dispersive three-body force, , consistent with the of $_{}^{9}$Be in the model underbinds $_{ }^{10}$Be. The incremental values for the s- and p-shell cannot be reconciled, consistent with the finding of earlier analyses.

  9. Few-body systems in a shell-model approach

    Energy Technology Data Exchange (ETDEWEB)

    Toelle, Simon

    2014-02-10

    In this thesis, I introduce and compare an implementation of two different shell models for physical systems consisting of multiple identical bosons. In the main part, the shell model is used to study the energy spectra of bosons with contact interactions in a harmonic confinement as well as those of unconfined He clusters. The convergence of the shell-model results is investigated in detail as the size of the model space is increased. Furthermore, possible improvements such as the smearing of contact interactions or a unitary transformation of the potentials are utilised and assessed. Systems with up to twelve bosons are considered. Moreover, I test a procedure to determine scattering observables from the energy spectra of fermions in a harmonic confinement. Finally, the position and width of resonances are extracted from the dependence of the energy spectra on the oscillator length.

  10. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  11. Ab initio determination of kinetics for atomic layer deposition modeling

    Science.gov (United States)

    Remmers, Elizabeth M.

    A first principles model is developed to describe the kinetics of atomic layer deposition (ALD) systems. This model requires no fitting parameters, as it is based on the reaction pathways, structures, and energetics obtained from quantum-chemical studies. Using transition state theory and partition functions from statistical mechanics, equilibrium constants and reaction rates can be calculated. Several tools were created in Python to aid in the calculation of these quantities, and this procedure was applied to two systems- zinc oxide deposition from diethyl zinc (DEZ) and water, and alumina deposition from trimethyl aluminum (TMA) and water. A Gauss-Jordan factorization is used to decompose the system dynamics, and the resulting systems of equations are solved numerically to obtain the temporal concentration profiles of these two deposition systems.

  12. Ab initio parametrization of bond-polarizability model for Raman spectroscopy of complex Si materials

    Science.gov (United States)

    Strubbe, David A.; Grossman, Jeffrey C.

    Classical inter-atomic potentials can be successful at predicting the vibrations of materials at system sizes intractable by quantum methods. However, to predict Raman spectra, electrons must be re-introduced, for example via a bond-polarizability model which attributes the polarizability to cylindrically symmetrical inter-atomic bonds. Parameters in assumed functional forms are fit to experimental spectra, and then a Raman intensity can be computed for each mode. In the case of amorphous silicon, the existing models do not show satisfactory agreement with experimental spectra. To generate a more accurate and transferable bond-polarizability model, we have instead begun with ab initio calculated Raman tensors for a set of a-Si:H structures [DA Strubbe et al., arXiv:1511.01139]. This atomistic data set al.lows us to obtain parameters and functional forms for a general model, without confounding errors from the potentials. This Raman model can be used to study large structural models with relevance for photovoltaics, such as medium- and long-range order in a-Si:H, nanocrystalline Si, amorphous/crystalline interfaces, or a-Si:H nanowires, at sizes that would be inaccessible for ab initio calculations. We analyze the applicability of this approach to other materials systems.

  13. Comparison between phenomenological and ab-initio reaction and relaxation models in DSMC

    Science.gov (United States)

    Sebastião, Israel B.; Kulakhmetov, Marat; Alexeenko, Alina

    2016-11-01

    New state-specific vibrational-translational energy exchange and dissociation models, based on ab-initio data, are implemented in direct simulation Monte Carlo (DSMC) method and compared to the established Larsen-Borgnakke (LB) and total collision energy (TCE) phenomenological models. For consistency, both the LB and TCE models are calibrated with QCT-calculated O2+O data. The model comparison test cases include 0-D thermochemical relaxation under adiabatic conditions and 1-D normal shockwave calculations. The results show that both the ME-QCT-VT and LB models can reproduce vibrational relaxation accurately but the TCE model is unable to reproduce nonequilibrium rates even when it is calibrated to accurate equilibrium rates. The new reaction model does capture QCT-calculated nonequilibrium rates. For all investigated cases, we discuss the prediction differences based on the new model features.

  14. Trivacancy in silicon: A combined DLTS and ab-initio modeling study

    Science.gov (United States)

    Markevich, V. P.; Peaker, A. R.; Lastovskii, S. B.; Murin, L. I.; Coutinho, J.; Markevich, A. V.; Torres, V. J. B.; Briddon, P. R.; Dobaczewski, L.; Monakhov, E. V.; Svensson, B. G.

    2009-12-01

    Deep level transient spectroscopy and ab-initio modeling have been used for identification of energy levels and structure of trivacancy (V3) in Si. It is found that in the neutral charge state the V3 is bistable, with the "fourfold" configuration being lower in energy than the (1 1 0) planar configuration. V3 in the (1 1 0) planar configuration gives rise to two acceptor levels at Ec-0.36 eV and Ec-0.46 eV in the gap, while in the "fourfold" configuration the defect has trigonal symmetry and an acceptor level at Ec-0.075 eV.

  15. Transition Strength Sums and Quantum Chaos in Shell Model States

    CERN Document Server

    Kota, V K B; Kar, K; Gómez, J M G; Retamosa, J

    2000-01-01

    For the embedded Gaussian orthogonal ensemble (EGOE) of random matrices, the strength sums generated by a transition operator acting on an eigenstate vary with the excitation energy as the ratio of two Gaussians. This general result is compared to exact shell model calculations, with realistic interactions, of spherical orbit occupancies and Gamow-Teller strength sums in some $(ds)$ and $(fp)$ shell examples. In order to confirm that EGOE operates in the chaotic domain of the shell model spectrum, calculations are carried out using two different interpolating hamiltonians generating order-chaos transitions. Good agreement is obtained in the chaotic domain of the spectrum, and strong deviations are observed as nuclear motion approaches a regular regime (transition strength sums appear to follow the Dyson's $\\Delta_3$ statistic). More importantly, they shed new light on the newly emerging understanding that in the chaotic domain of isolated finite interacting many particle systems smoothed densities (they inclu...

  16. A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data

    CERN Document Server

    Eckl, Bernhard; Hasse, Hans

    2009-01-01

    A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules. Dispersive and repulsive interactions are described by Lennard-Jones sites, for which the parameters are iteratively optimized to experimental vapor-liquid equilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, and enthalpy of vaporization of the considered substance. The proposed modeling strategy was applied to a sample set of ten molecules from different substance classes. New molecular models are presented for iso-butane, cyclohexane, formaldehyde, dimethyl...

  17. Scaling factors for ab initio vibrational frequencies: comparison of uncertainty models for quantified prediction

    CERN Document Server

    Pernot, Pascal

    2009-01-01

    Bayesian Model Calibration is used to revisit the problem of scaling factor calibration for semi-empirical correction of ab initio calculations. A particular attention is devoted to uncertainty evaluation for scaling factors, and to their effect on prediction of observables involving scaled properties. We argue that linear models used for calibration of scaling factors are generally not statistically valid, in the sense that they are not able to fit calibration data within their uncertainty limits. Uncertainty evaluation and uncertainty propagation by statistical methods from such invalid models are doomed to failure. To relieve this problem, a stochastic function is included in the model to account for model inadequacy, according to the Bayesian Model Calibration approach. In this framework, we demonstrate that standard calibration summary statistics, as optimal scaling factor and root mean square, can be safely used for uncertainty propagation only when large calibration sets of precise data are used. For s...

  18. Chaotic and regular instantons in helical shell models of turbulence

    CERN Document Server

    De Pietro, Massimo; Biferale, Luca

    2016-01-01

    Shell models of turbulence have a finite-time blowup, i.e. the enstrophy diverges while the single shell velocities stay finite, in the inviscid limit. The signature of this blowup is represented by self-similar instantonic structures traveling coherently through the inertial range. These solutions might influence the energy transfer and the anomalous scaling properties empirically observed for the forced and viscous models. In this paper we present a study of the instantonic solutions for a class of shell-models of turbulence based on the exact decomposition of the Navier-Stokes equations in helical eigenstates. We found that depending on the helical structure of the shell interactions instantons are chaotic or regular. Some instantonic solutions tend to recover mirror symmetry for scales small enough. All models that have anomalous scaling develop regular non-chaotic instantons. Vice-versa, models that have mean field non-anomalous scaling in the stationary regime are those that have chaotic instantons. Fin...

  19. Thermodynamic modeling of the Fe–Mo system coupled with experiments and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rajkumar, V.B.; Hari Kumar, K.C., E-mail: kchkumar@iitm.ac.in

    2014-10-25

    Highlights: • Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. • Ab initio calculation results are employed to improve Gibbs energy functions. • New experimental data have been incorporated in the optimization. • Thermochemical properties: energy of formation, cohesive energy. • Calculated values are compared with experimental results. - Abstract: In this paper we report the Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. Newly measured enthalpy increment data, tie-line data and liquidus data for selected compositions are used as input for the Gibbs energy modeling, along with carefully selected thermochemical and phase diagram data from literature. Further, ab initio generated energy of formation at 0 K for the intermetallic phases and end-members of the sublattice model for the μ phase and the σ phase are also used in the optimization of model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties show good agreement with the experimental data.

  20. Multiscale modeling of femtosecond laser irradiation on copper film with electron thermal conductivity from ab initio calculation

    CERN Document Server

    Ji, Pengfei

    2016-01-01

    By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initio calculation leads to faster thermal diffusion than that using the electron thermal conductivity from empirical determination, which further induces deeper melting region, larger number of density waves travelling inside the copper film and more various speeds of atomic clusters ablated from the irradiated film surface.

  1. 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...

  2. 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 rig...

  3. Dynamic fracture modeling in shell structures based on XFEM

    NARCIS (Netherlands)

    Larsson, R.; Mediavilla, J.; Fagerström, M.

    2011-01-01

    Through-the-thickness crack propagation in thin-walled structures is dealt with in this paper. The formulation is based on the cohesive zone concept applied to a kinematically consistent shell model enhanced with an XFEM-based discontinuous kinematical representation. The resulting formulation compr

  4. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    CERN Document Server

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  5. Tight-binding model for carbon nanotubes from ab initio calculations.

    Science.gov (United States)

    Correa, J D; da Silva, Antônio J R; Pacheco, M

    2010-07-14

    Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs' specific chirality from optical absorption experiments.

  6. Shell Model Study on the Proton Pigmy Dipole Resonances in ~(17, 18)Ne

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The proton pygmy dipole resonances (PDRs) in proton rich nuclei 17, 18Ne have been investigated in the framework of interacting shell model. The shell model with the self-consistent Skyrme-Hartree-Fock wave functions has well reproduced

  7. Tunneling of electrons via rotor-stator molecular interfaces: combined ab initio and model study

    CERN Document Server

    Petreska, Irina; Pejov, Ljupco; Kocarev, Ljupco

    2015-01-01

    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 confirmation dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previ...

  8. A New Generation of Cool White Dwarf Atmosphere Models Using Ab Initio Calculations

    Science.gov (United States)

    Blouin, S.; Dufour, P.; Kowalski, P. M.

    2017-03-01

    Due to their high photospheric density, cool helium-rich white dwarfs (particularly DZ, DQpec and ultracool) are often poorly described by current atmosphere models. As part of our ongoing efforts to design atmosphere models suitable for all cool white dwarfs, we investigate how the ionization ratio of heavy elements and the H2-He collision-induced absorption (CIA) spectrum are altered under fluid-like densities. For the conditions encountered at the photosphere of cool helium-rich white dwarfs, our ab initio calculations show that the ionization of most metals is inhibited and that the H2-He CIA spectrum is significantly distorted for densities higher than 0.1 g/cm3.

  9. A New Generation of Cool White Dwarf Atmosphere Models Using Ab Initio Calculations

    CERN Document Server

    Blouin, Simon; Kowalski, Piotr M

    2016-01-01

    Due to their high photospheric density, cool helium-rich white dwarfs (particularly DZ, DQpec and ultracool) are often poorly described by current atmosphere models. As part of our ongoing efforts to design atmosphere models suitable for all cool white dwarfs, we investigate how the ionization ratio of heavy elements and the H$_2$-He collision-induced absorption (CIA) spectrum are altered under fluid-like densities. For the conditions encountered at the photosphere of cool helium-rich white dwarfs, our ab initio calculations show that the ionization of most metals is inhibited and that the H$_2$-He CIA spectrum is significantly distorted for densities higher than 0.1 g/cm$^3$.

  10. Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides

    Science.gov (United States)

    Olsson, P. A. T.; Kese, K.; Kroon, M.; Alvarez Holston, A.-M.

    2015-06-01

    In this work we report the results of an ab initio study of the transgranular fracture toughness and cleavage of brittle zirconium hydrides. We use the Griffith-Irwin relation to assess the fracture toughness using calculated surface energy and estimated isotropic Voigt-Reuss-Hill averages of the elastic constants. The calculated fracture toughness values are found to concur well with experimental data, which implies that fracture is dominated by cleavage failure. To investigate the cleavage energetics, we model the decohesion process. To describe the interplanar interaction we adopt Rose’s universal binding energy relation, which is found to reproduce the behaviour accurately. The modelling shows that the work of fracture and ductility decreases with increasing hydrogen content.

  11. Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng

    2009-01-01

    The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

  12. Ab initio energetics for modeling phase stability of the Np-U system

    Science.gov (United States)

    Xie, Wei; Chang, Y. Austin; Morgan, Dane

    2016-10-01

    The Np-U system has been rarely studied despite this alloy being a key binary subsystem of metallic nuclear fuels. This study aims to further the understanding of the phase stability of the Np-U system through ab initio calculations. We first examined an existing CALPHAD model based on available experimental phase boundary data. We then focused on phases of which the CALPHAD model reproduces reasonably the experimental data and examined if values of the effective Hubbard U (i.e., Ueff) parameter for Np and U fitted previously in the Np-Zr and U-Zr systems are also applicable to the Np-U system, using CALPHAD predicted enthalpies as references. We found that in general DFT + U predicts improved or at least similarly accurate enthalpies compared to standard DFT when the Ueff's used are within the ranges of single-structure optimized Ueff's (0.65-0.9 eV for Np and 1-1.5 eV for U)-for example, the multi-structure optimized Ueff's (0.9 eV for Np and 1.24 eV for U)-determined in our previous U-Zr and Np-Zr studies. Finally, we focused on the intermediate phase ζ(Np,U), which at present is poorly characterized by experiments and unsatisfactorily described in the CALPHAD model. Based on ab initio calculated formation enthalpies for ordered end members and the compound energy formalism, we predicted its site occupations as functions of composition and temperature. Our study demonstrated that Ueff's fitted for U and Np determined in the U-Zr and Np-Zr systems may be transferable to the Np-U system and also provided new prediction of the site occupations for ζ(Np,U), which may serve as reference for future experimental and modeling study of the Np-U system.

  13. The complete ellipsoidal shell-model in EEG imaging

    Directory of Open Access Journals (Sweden)

    2006-01-01

    Full Text Available This work provides the solution of the direct Electroencephalography (EEG problem for the complete ellipsoidal shell-model of the human head. The model involves four confocal ellipsoids that represent the successive interfaces between the brain tissue, the cerebrospinal fluid, the skull, and the skin characterized by different conductivities. The electric excitation of the brain is due to an equivalent electric dipole, which is located within the inner ellipsoid. The proposed model is considered to be physically complete, since the effect of the substance surrounding the brain is taken into account. The direct EEG problem consists in finding the electric potential inside each conductive space, as well as at the nonconductive exterior space. The solution of this multitransmission problem is given analytically in terms of elliptic integrals and ellipsoidal harmonics, in such way that makes clear the effect that each shell has on the next one and outside of the head. It is remarkable that the dependence on the observation point is not affected by the presence of the conductive shells. Reduction to simpler ellipsoidal models and to the corresponding spherical models is included.

  14. Shell Model Description of $^{102-108}$Sn Isotopes

    CERN Document Server

    Trivedi, T; Negi, D; Mehrotra, I

    2012-01-01

    We have performed shell model calculations for neutron deficient even $^{102-108}$Sn and odd $^{103-107}$Sn isotopes in $sdg_{7/2}h_{11/2}$ model space using two different interactions. The first set of interaction is due to Brown {\\it et al.} and second is due to Hoska {\\it et al}. The calculations have been performed using doubly magic $^{100}$Sn as core and valence neutrons are distributed over the single particle orbits 1$g_{7/2}$, 2$d_{5/2}$, 2$d_{3/2}$, 3$s_{1/2}$ and 1$h_{11/2}$. In more recent experimental work for $^{101}$Sn [Phys. Rev. Lett. {\\bf 105} (2010) 162502], the g.s. is predicted as 5/2$^+$ with excited 7/2$^+$ at 172 keV. We have also performed another two set of calculations by taking difference in single particle energies of 2$d_{5/2}$ and 1$g_{7/2}$ orbitals by 172 keV. The present state-of-the-art shell model calculations predicts fair agreements with the experimental data. These calculations serve as a test of nuclear shell model in the region far from stability for unstable Sn isotop...

  15. Shell Model Description of 102-108Sn Isotopes

    Science.gov (United States)

    Trivedi, T.; Srivastava, P. C.; Negi, D.; Mehrotra, I.

    2012-05-01

    We have performed shell model calculations for neutron deficient even 102-108Sn and odd 103-107Sn isotopes in sdg7/2h11/2 model space using two different interactions. The first set of interaction is due to Brown et al. and second is due to Hoska et al. The calculations have been performed using doubly magic 100Sn as core and valence neutrons are distributed over the single particle orbits 1g7/2, 2d5/2, 2d3/2, 3s1/2 and 1h11/2. In more recent experimental work for 101Sn [I. G. Darby et al., Phys. Rev. Lett. 105 (2010) 162502], the g.s. is predicted as 5/2+ with excited 7/2+ at 172 keV. We have also performed another two set of calculations by taking difference in single particle energies of 2d5/2 and 1g7/2 orbitals by 172 keV. The present state-of-the-art shell model calculations predict fair agreement with the experimental data. These calculations serve as a test of nuclear shell model in the region far from stability for unstable Sn isotopes near the doubly magic 100Sn core.

  16. Nuclear Level Density: Shell Model vs Mean Field

    CERN Document Server

    Sen'kov, Roman

    2015-01-01

    The knowledge of the nuclear level density is necessary for understanding various reactions including those in the stellar environment. Usually the combinatorics of Fermi-gas plus pairing is used for finding the level density. Recently a practical algorithm avoiding diagonalization of huge matrices was developed for calculating the density of many-body nuclear energy levels with certain quantum numbers for a full shell-model Hamiltonian. The underlying physics is that of quantum chaos and intrinsic thermalization in a closed system of interacting particles. We briefly explain this algorithm and, when possible, demonstrate the agreement of the results with those derived from exact diagonalization. The resulting level density is much smoother than that coming from the conventional mean-field combinatorics. We study the role of various components of residual interactions in the process of thermalization, stressing the influence of incoherent collision-like processes. The shell-model results for the traditionally...

  17. Probability Distribution Function of Passive Scalars in Shell Models

    Institute of Scientific and Technical Information of China (English)

    LIU Chun-Ping; ZHANG Xiao-Qiang; LIU Yu-Rong; WANG Guang-Rui; HE Da-Ren; CHEN Shi-Gang; ZHU Lu-Jin

    2008-01-01

    A shell-model version of passive scalar problem is introduced, which is inspired by the model of K. Ohkitani and M. Yakhot [K. Ohkitani and M. Yakhot, Phys. Rev. Lett. 60 (1988) 983; K. Ohkitani and M. Yakhot, Prog. Theor. Phys. 81 (1988) 329]. As in the original problem, the prescribed random velocity field is Gaussian and 5 correlated in time. Deterministic differential equations are regarded as nonlinear Langevin equation. Then, the Fokker-Planck equations of PDF for passive scalars axe obtained and solved numerically. In energy input range (n < 5, n is the shell number.), the probability distribution function (PDF) of passive scalars is near the Gaussian distribution. In inertial range (5 < n < 16) and dissipation range (n ≥ 17), the probability distribution function (PDF) of passive scalars has obvious intermittence. And the scaling power of passive scalar is anomalous. The results of numerical simulations are compared with experimental measurements.

  18. The continuum shell-model neutron states of 209Pb

    Indian Academy of Sciences (India)

    Ramendra Nath Majumdar

    2003-12-01

    The neutron strength distributions of the three high-spin 117/2, 2ℎ11/2 and 113/2 states of 209Pb have been obtained within the formalism of the core-polarisation effect where the effect of interaction of the neutron shell-model states of 209Pb with the collective vibrational states (originating also from the giant resonances) have been taken into consideration. The theoretical results have been discussed in the light of works on 117/2, 2ℎ11/2 and 113/2 neutron orbitals of 209Pb. The shell-model energies of the neutron states have been obtained by Skyrme–Hartree–Fock method.

  19. Trivacancy in silicon: A combined DLTS and ab-initio modeling study

    Energy Technology Data Exchange (ETDEWEB)

    Markevich, V.P., E-mail: V.Markevich@manchester.ac.u [University of Manchester, Manchester M60 1QD (United Kingdom); Peaker, A.R. [University of Manchester, Manchester M60 1QD (United Kingdom); Lastovskii, S.B.; Murin, L.I. [Scientific-Practical Materials Research Center of NAS of Belarus, Minsk 220072 (Belarus); Coutinho, J.; Markevich, A.V.; Torres, V.J.B. [Department of Physics and I3N, University of Aveiro, 3810-193 Aveiro (Portugal); Briddon, P.R. [University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU (United Kingdom); Dobaczewski, L. [Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw (Poland); Monakhov, E.V.; Svensson, B.G. [Department of Physics, Oslo University, 0316 Oslo (Norway)

    2009-12-15

    Deep level transient spectroscopy and ab-initio modeling have been used for identification of energy levels and structure of trivacancy (V{sub 3}) in Si. It is found that in the neutral charge state the V{sub 3} is bistable, with the 'fourfold' configuration being lower in energy than the (1 1 0) planar configuration. V{sub 3} in the (1 1 0) planar configuration gives rise to two acceptor levels at E{sub c}-0.36 eV and E{sub c}-0.46 eV in the gap, while in the 'fourfold' configuration the defect has trigonal symmetry and an acceptor level at E{sub c}-0.075 eV.

  20. Nucleon-Pair Shell Model: Magnetic Excitations for Ba Isotopes

    Institute of Scientific and Technical Information of China (English)

    LUO YanAn; NING PingZhi

    2002-01-01

    Magnetic excitations for Ba isotopes are discussed within the nucleon-pair shell model trmicated iti the SDsubspace. With the SD pair determined by a surface-δ interaction, M1 transitions for 1344Ba are well fitted. The M1 andM3 transitions for 132Ba and 130Ba are also predicted. It is shown that the statement, the collective magnetic propertiesarc due to the orbital motion of nucleons, is approximately valid.

  1. Projected shell model study of band structure of 90Nb

    Science.gov (United States)

    Kumar, Amit; Singh, Dhanvir; Gupta, Anuradha; Singh, Suram; Bharti, Arun

    2016-05-01

    A systematic study of two-quasiparticle bands of the odd-odd 90Nb nucleus is performed using the projected shell model approach. Yrast band with some other bands have been obtained and back-bending in moment of inertia has also been calculated and compared with the available experimental. On comparing the available experimental data, it is found that the treatment with PSM provides a satisfactory explanation of the available data.

  2. Mixed-Symmetry Shell-Model Calculations in Nuclear Physics

    CERN Document Server

    Gueorguiev, V G

    2010-01-01

    We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of large matrices, and the Cholesky algorithm for solving generalized eigenvalue problems, the method is applied to nuclei. The mixed-symmetry basis combines traditional spherical shell-model states with SU(3) collective configurations. We test the validity of this mixed-symmetry scheme on 24Mg and 44Ti. Results for 24Mg, obtained using the Wilthental USD intersection in a space that spans less than 10% of the full-space, reproduce the binding energy within 2% as well as an accurate reproduction of the low-energy spectrum and the structure of the states - 90% overlap with the exact eigenstates. In contrast, for an m-scheme calculation, one needs about 60% of the full space to obtain compatible results. Calculations for 44Ti support the mixed-mode scheme although the pure SU(3) ca...

  3. A wind-shell interaction model for multipolar planetary nebulae

    CERN Document Server

    Steffen, W; Esquivel, A; Garcia-Segura, G; Garcia-Diaz, Ma T; Lopez, J A; Magnor, M

    2013-01-01

    We explore the formation of multipolar structures in planetary and pre-planetary nebulae from the interaction of a fast post-AGB wind with a highly inhomogeneous and filamentary shell structure assumed to form during the final phase of the high density wind. The simulations were performed with a new hydrodynamics code integrated in the interactive framework of the astrophysical modeling package SHAPE. In contrast to conventional astrophysical hydrodynamics software, the new code does not require any programming intervention by the user for setting up or controlling the code. Visualization and analysis of the simulation data has been done in SHAPE without external software. The key conclusion from the simulations is that secondary lobes in planetary nebulae, such as Hubble 5 and K3-17, can be formed through the interaction of a fast low-density wind with a complex high density environment, such as a filamentary circumstellar shell. The more complicated alternative explanation of intermittent collimated outflow...

  4. 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.

  5. Microscopic Shell Model Calculations for the Fluorine Isotopes

    Science.gov (United States)

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

    2015-10-01

    Using a formalism based on the No Core Shell Model (NCSM), we have determined miscroscopically the core and single-particle energies and the effective two-body interactions that are the input to standard shell model (SSM) calculations. The basic idea is to perform a succession of a Okubo-Lee-Suzuki (OLS) transformation, a NCSM calculation, and a second OLS transformation to a further reduced space, such as the sd-shell, which allows the separation of the many-body matrix elements into an ``inert'' core part plus a few valence-nucleons calculation. In the present investigation we use this technique to calculate the properties of the nuclides in the Fluorine isotopic chain, using the JISP16 nucleon-nucleon interaction. The obtained SSM input, along with the results of the SSM calculations for the Fluorine isotopes, will be presented. This work supported in part by TUBITAK-BIDEB, the US DOE, the US NSF, NERSC, and the Russian Ministry of Education and Science.

  6. Influence of Velocity Shell Correlations on Anomalous Scaling Exponents of Passive Scalars in Shell Models

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xiao-Qiang; WANG Guang-Rui; CHEN Shi-Gang

    2008-01-01

    We propose a new approach to the old-standing problem of the anomaly of the scaling exponents of passive scalars of turbulence.Different to the original problem,the distribution function of the prescribed random velocity field is multi-dimensional normal and delta-correlated in time.Here,our random velocity field is spatially correlative.For comparison,we also give the result obtained by the Gaussian random velocity field without spatial correlation.The anomalous scaling exponents H (p) of passive scalar advected by two kinds of random velocity above are determined for structure function up to p= 15 by numerical simulations of the random shell model with Runge-Kutta methods to solve the stochastic differential equations.We observed that the H (p)'s obtained by the multi-dimensional normal distribution random velocity are more anomalous than those obtained by the independent Gaussian random velocity.

  7. Estimation of Schiff moments using the nuclear shell model

    Science.gov (United States)

    Teruya, Eri; Yoshinaga, Naotaka; Arai, Ryoichi; Higashiyama, Koji

    2014-09-01

    The existence of finite permanent electric dipole moment (EDM) of an elementary particle or an atom indicates violation of time-reversal symmetry. The time reversal invariance implies violation of charge and parity symmetry through the CPT theorem. The predicted fundamental particle's EDMs are too small to be observed in the Standard Model. However, some models beyond the Standard Model produce much larger EDMs which may be observed in future. Thus, if we observe finite EDMs, we can conclude that we need a new extended model for the Standard Model and the specific value of an EDM gives a constraint on constructing a new model. Experimental efforts searching for atomic EDMs are now in progress. The EDM of a neutral atom is mainly induced by the nuclear Schiff moment, since the electron EDM is very small and the nuclear EDM is shielded by outside electrons owing to the Schiff theorem. In this work we estimate the Schiff moments for the lowest 1/2+ states of Xe isotopes around the mass 130. The nuclear wave functions beyond mean-field theories are calculated in terms of the nuclear shell model. We discuss influences of core excitations and over shell excitations on the Schiff moments.

  8. Matching a surface complexation model with ab initio molecular dynamics: montmorillonite case

    Energy Technology Data Exchange (ETDEWEB)

    Kulik, D.A.; Churakov, S.V. [Paul Scherrer Institute, Nuclear Energy and Safety Dpt., Lab. for Waste Management, CH-5232 Villigen PSI (Switzerland)

    2005-07-01

    Speciation modelling of sorption on mineral-water interfaces is performed with help of surface complexation models (SCM), suitable for diluted suspensions that seem to reach adsorption equilibrium within laboratory times. Electrostatic SCMs need several input parameters even for a relatively simple oxide mineral surface. Moreover, the electrolyte ion adsorption constants in triple layer (TL) or basic Stern (BS) models depend on the inner layer capacitance density Cl, but clear physical understanding of this parameter is missing so far. SCMs can fit acidimetric or metal titration data well at quite different combinations of input parameters, and this fact casts doubt on any interpretation of fitted parameter values in terms of microscopic physicochemical mechanisms. The problem is even deeper in SCMs for clay minerals like montmorillonite having at least two surface types: the edges exposing different (aluminol and silanol) functional groups, and the basal siloxane planes with permanent charge and ion exchange. A feasible way to overcome the caveat of SCMs is seen nowadays in relying on crystallographic data and ab initio calculations to restrict the EDL setup, species stoichiometries, and input parameter values when constructing the adsorption model. The aim of this contribution is to discuss how recent advances in sample surface characterization an d in quantum-chemistry calculations for pyrophyllite can help in putting together a multi-site-surface electrostatic SCM for montmorillonite implemented in GEM approach. The quality of macroscopic model fits is checked against the titration data. (authors)

  9. Jupiter models with improved ab initio hydrogen EOS (H-REOS.2)

    CERN Document Server

    Nettelmann, Nadine; Holst, Bastian; Redmer, Ronald

    2011-01-01

    The amount and distribution of heavy elements in Jupiter gives indications on the process of its formation and evolution. Core mass and metallicity predictions however depend on the equations of state used, and on model assumptions. We present an improved ab initio hydrogen equation of state, H-REOS.2 and compute the internal structure and thermal evolution of Jupiter within the standard three-layer approach. The advance over comparable previous Jupiter models (Nettelmann et al. 2008, ApJ 683, 1217) is that the new models are also consistent with the observed \\gtrsim 2 times solar heavy element abundances in Jupiter's atmosphere. Such models have a rock core mass Mcore=0-8 ME, total mass of heavy elements MZ=28-31 ME, a deep internal layer boundary at \\geq 4 Mbar, and a cooling time of 4.7 Gyrs when assuming homogeneous evolution. We also calculate two-layer models in the manner of Militzer et al. (2008), ApJ 688, L45, and find a comparable core mass but significantly higher envelope metallicity of 4.5 times ...

  10. Ab initio state-specific N2 + O dissociation and exchange modeling for molecular simulations

    Science.gov (United States)

    Luo, Han; Kulakhmetov, Marat; Alexeenko, Alina

    2017-02-01

    Quasi-classical trajectory (QCT) calculations are used in this work to calculate state-specific N2(X1Σ ) +O(3P ) →2 N(4S ) +O(3P ) dissociation and N2(X1Σ ) +O(3P ) →NO(X2Π ) +N(4S ) exchange cross sections and rates based on the 13A″ and 13A' ab initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545-2556 (2003)]. The calculations consider translational energies up to 23 eV and temperatures between 1000 K and 20 000 K. Vibrational favoring is observed for dissociation reaction at the whole range of collision energies and for exchange reaction around the dissociation limit. For the same collision energy, cross sections for v = 30 are 4 to 6 times larger than those for the ground state. The exchange reaction has an effective activation energy that is dependent on the initial rovibrational level, which is different from dissociation reaction. In addition, the exchange cross sections have a maximum when the total collision energy (TCE) approaches dissociation energy. The calculations are used to generate compact QCT-derived state-specific dissociation (QCT-SSD) and QCT-derived state-specific exchange (QCT-SSE) models, which describe over 1 × 106 cross sections with about 150 model parameters. The models can be used directly within direct simulation Monte Carlo and computational fluid dynamics simulations. Rate constants predicted by the new models are compared to the experimental measurements, direct QCT calculations and predictions by other models that include: TCE model, Bose-Candler QCT-based exchange model, Macheret-Fridman dissociation model, Macheret's exchange model, and Park's two-temperature model. The new models match QCT-calculated and experimental rates within 30% under nonequilibrium conditions while other models under predict by over an order of magnitude under vibrationally-cold conditions.

  11. Shell model approach for nuclei with mass around 220

    Science.gov (United States)

    Kaiura, Yukiko; Yoshinaga, Naotaka; Higashiyama, Koji

    2014-09-01

    Ra and Th isotopes with mass around 220 belonging to a transitional region between spherical and deformed regions have fascinated our interest from the past. In particular, since a large number of negative parity states are observed in low-lying states, collective octupole correlations are supposed to be important. In this talk we report the nuclear structure of Po, Rn, Ra and Th isotopes in terms of the pair truncated shell model, the basic ingredients of which consist of nuclear collective models. The 208Pb is considered as the doubly-magic core. The conventional pairing plus quadrupole interaction is employed. Energy levels and electric transitions are compared between theory and experiment.

  12. Effective Field Theory and the No-Core Shell Model

    Directory of Open Access Journals (Sweden)

    Stetcua I.

    2010-04-01

    Full Text Available In finite model space suitable for many-body calculations via the no-core shell model (NCSM, I illustrate the direct application of the effective field theory (EFT principles to solving the many-body Schrödinger equation. Two different avenues for fixing the low-energy constants naturally arising in an EFT approach are discussed. I review results for both nuclear and trapped atomic systems, using effective theories formally similar, albeit describing different underlying physics.

  13. Study of nuclear clustering using the modern shell model approach

    Science.gov (United States)

    Volya, Alexander; Tchuvil'Sky, Yury

    2014-03-01

    Nuclear clustering, alpha decays, and multi-particle correlations are important components of nuclear dynamics. In this work we use the modern configuration-interaction approach with most advanced realistic shell-model Hamiltonians to study these questions. We utilize the algebraic many-nucleon structures and the corresponding fractional parentage coefficients to build the translationally invariant wave functions of the alpha-cluster channels. We explore the alpha spectroscopic factors, study the distribution of clustering strength, and discuss the structure of an effective 4-body operator describing the in-medium alpha dynamics in the multi-shell valence configuration space. Sensitivity of alpha clustering to the components of an effective Hamiltonian, which includes its collective and many-body components, as well as isospin symmetry breaking terms, are of interest. We offer effective techniques for evaluation of the cluster spectroscopic factors satisfying the orthogonality conditions of the respective cluster channels. We present a study of clustering phenomena, single-particle dynamics, and electromagnetic transitions for a number of nuclei in p-sd shells and compare our results with the experimentally available data. This work is supported by the U.S. Department of Energy under contract number DE-SC0009883.

  14. Ab initio Stellar Astrophysics: Reliable Modeling of Cool White Dwarf Atmospheres

    CERN Document Server

    Kowalski, Piotr M

    2010-01-01

    Over the last decade {\\it ab initio} modeling of material properties has become widespread in diverse fields of research. It has proved to be a powerful tool for predicting various properties of matter under extreme conditions. We apply modern computational chemistry and materials science methods, including density functional theory (DFT), to solve lingering problems in the modeling of the dense atmospheres of cool white dwarfs ($T_{\\rm eff}\\rm <7000 \\, K$). Our work on the revision and improvements of the absorption mechanisms in the hydrogen and helium dominated atmospheres resulted in a new set of atmosphere models. By inclusion of the Ly-$\\rm \\alpha$ red wing opacity we successfully fitted the entire spectral energy distributions of known cool DA stars. In the subsequent work we fitted the majority of the coolest stars with hydrogen-rich models. This finding challenges our understanding of the spectral evolution of cool white dwarfs. We discuss a few examples, including the cool companion to the pulsar...

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

    Energy Technology Data Exchange (ETDEWEB)

    None, None

    2016-01-01

    The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5 – (B2O3)10 – (Na2O)15 – (CaO)15 – (MoO3)2.5 and (SiO2)57.3 – (B2O3)20 – (Na2O)6.8 – (Li2O)13.4 – (MoO3)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 (Na2MoO4 and CaMoO4). 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. K.K. was supported through the Impact Studentship scheme at UCL co-funded by the IHI Corporation and UCL. P.V.S. thanks the Royal Society, which supported preliminary work on this project, and the Laboratory Directed Research and Development program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk).

  16. Semiclassical origin of anomalous shell effect for tetrahedral deformation in radial power-law potential model

    CERN Document Server

    Arita, Ken-ichiro

    2014-01-01

    Shell structures in single-particle energy spectra are investigated against regular tetrahedral type deformation using radial power-law potential model. Employing a natural way of shape parametrization which interpolate sphere and regular tetrahedron, we find prominent shell effects at rather large tetrahedral deformations, which bring about shell energies much larger than the cases of spherical and quadrupole type shapes. We discuss the semiclassical origin of these anomalous shell structures using periodic orbit theory.

  17. 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.

  18. Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals

    Science.gov (United States)

    Tsuchiizu, Masahisa; Omori, Yukiko; Suzumura, Yoshikazu; Bonnet, Marie-Laure; Robert, Vincent

    2012-01-01

    From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I3 and the single-component molecular conductor [Au(tmdt)2]. First, by focusing on the isolated molecule, we determine the parameters for the model Hamiltonian so as to reproduce the CI Hamiltonian matrix. Next, we extend the analysis to two neighboring molecule pairs in the crystal and we perform similar calculations to evaluate the inter-molecular interactions. From the resulting tight-binding parameters, we analyze the band structure to confirm that two bands overlap and mix in together, supporting the multi-band feature. Furthermore, using a fragment decomposition, we derive the effective model based on the fragment MOs and show that the staking TTM-TTP molecules can be described by the zig-zag two-leg ladder with the inter-molecular transfer integral being larger than the intra-fragment transfer integral within the molecule. The inter-site interactions between the fragments follow a Coulomb law, supporting the fragment decomposition strategy.

  19. Shell-model calculations of nuclei around mass 130

    Science.gov (United States)

    Teruya, E.; Yoshinaga, N.; Higashiyama, K.; Odahara, A.

    2015-09-01

    Shell-model calculations are performed for even-even, odd-mass, and doubly-odd nuclei of Sn, Sb, Te, I, Xe, Cs, and Ba isotopes around mass 130 using the single-particle space made up of valence nucleons occupying the 0 g7 /2 ,1 d5 /2 ,2 s1 /2 ,0 h11 /2 , and 1 d3 /2 orbitals. The calculated energies and electromagnetic transitions are compared with the experimental data. In addition, several typical isomers in this region are investigated.

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

    Indian Academy of Sciences (India)

    Rani Devi; B D Sehgal; S K Khosa

    2006-09-01

    The observed excited states of 122Ce nucleus have been studied in the frame-work of projected shell model (PSM). The yrast band has been studied up to spin 26 ħ. The first band crossing has been predicted above a rotational frequency of 0.4 MeV/ħ that corresponds to first backbending. The calculation reproduces the experimentally observed ground state band up to spin 14ħ. The electromagnetic quantities, transition quadrupole moments and -factors are predicted and there is a need to measure these quantities experimentally.

  1. Multi-scale modeling of materials: from ab-initio calculations to kinetic simulations; Modelisation multiechelle des materiaux de l'ab-initio a la cinetique

    Energy Technology Data Exchange (ETDEWEB)

    Willaime, F. [Division de l' energie nucleaire, CEA Centre de Saclay, 91191 Gif-sur-Yvette (France); Deutsch, T.; Pochet, P. [INAC, Direction des sciences de la matiere, CEA Centre de Grenoble, 38054 Grenoble Cedex 9 (France)

    2010-07-01

    Ab-initio calculation methods, for the purposes of computing electronic structures, have made it possible, since the early nineties, to simulate the properties of perfect crystalline materials (materials free of any defect). By improving such methods, and with the increasing power of supercomputers, it has now become feasible to simulate the properties of elementary defects, which may seldom be accessed directly through experiments. This has opened up a vast, fruitful field of multi-scale simulations, where such data yield the basis for realistic simulations of the kinetics of materials evolution. The kinetic Monte-Carlo method thus provides the means to model phenomena acting at the scale of a second, or even of a year. In the issue of self-diffusion in silicon, multi-scale simulation has been successful in predicting an asymmetrical behaviour: a speeding up of vacancy diffusion under compression and a tailing off under tension, and conversely, a speeding up of interstitial diffusion under tension and a falling off under compression. Multi-scale modeling has also been successful in simulating irradiation defects in iron. (A.C.)

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

    Science.gov (United States)

    Petreska, Irina; Ohanesjan, Vladimir; Pejov, Ljupčo; Kocarev, Ljupčo

    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.

  3. Magnetic reversals in a modified shell model for magnetohydrodynamics turbulence.

    Science.gov (United States)

    Nigro, Giuseppina; Carbone, Vincenzo

    2010-07-01

    The aim of the paper is the study of dynamo action using a simple nonlinear model in the framework of magnetohydrodynamic turbulence. The nonlinear behavior of the system is described by using a shell model for velocity field and magnetic field fluctuations, modified for the magnetic field at the largest scale by a term describing a supercritical pitchfork bifurcation. Turbulent fluctuations generate a dynamical situation where the large-scale magnetic field jumps between two states which represent the opposite polarities of the magnetic field. Despite its simplicity, the model has the capability to describe a long time series of reversals from which we infer results about the statistics of persistence times and scaling laws of cancellations between opposite polarities for different magnetic diffusivity coefficients. These properties of the model are compared with real paleomagnetic data, thus revealing the origin of long-range correlations in the process.

  4. Shell model of optimal passive-scalar mixing

    Science.gov (United States)

    Miles, Christopher; Doering, Charles

    2015-11-01

    Optimal mixing is significant to process engineering within industries such as food, chemical, pharmaceutical, and petrochemical. An important question in this field is ``How should one stir to create a homogeneous mixture while being energetically efficient?'' To answer this question, we consider an initially unmixed scalar field representing some concentration within a fluid on a periodic domain. This passive-scalar field is advected by the velocity field, our control variable, constrained by a physical quantity such as energy or enstrophy. We consider two objectives: local-in-time (LIT) optimization (what will maximize the mixing rate now?) and global-in-time (GIT) optimization (what will maximize mixing at the end time?). Throughout this work we use the H-1 mix-norm to measure mixing. To gain a better understanding, we provide a simplified mixing model by using a shell model of passive-scalar advection. LIT optimization in this shell model gives perfect mixing in finite time for the energy-constrained case and exponential decay to the perfect-mixed state for the enstrophy-constrained case. Although we only enforce that the time-average energy (or enstrophy) equals a chosen value in GIT optimization, interestingly, the optimal control keeps this value constant over time.

  5. 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.

  6. 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

  7. Alpha Decay in the Complex Energy Shell Model

    CERN Document Server

    Betan, R Id

    2012-01-01

    Alpha emission from a nucleus is a fundamental decay process in which the alpha particle formed inside the nucleus tunnels out through the potential barrier. We describe alpha decay of $^{212}$Po and $^{104}$Te by means of the configuration interaction approach. To compute the preformation factor and penetrability, we use the complex-energy shell model with a separable T=1 interaction. The single-particle space is expanded in a Woods-Saxon basis that consists of bound and unbound resonant states. Special attention is paid to the treatment of the norm kernel appearing in the definition of the formation amplitude that guarantees the normalization of the channel function. Without explicitly considering the alpha-cluster component in the wave function of the parent nucleus, we reproduce the experimental alpha-decay width of $^{212}$Po and predict an upper limit of T_{1/2}=5.5x10^{-7} sec for the half-life of $^{104}$Te. The complex-energy shell model in a large valence configuration space is capable of providing ...

  8. A shell finite element model of the pelvic floor muscles.

    Science.gov (United States)

    d'Aulignac, D; Martins, J A C; Pires, E B; Mascarenhas, T; Jorge, R M Natal

    2005-10-01

    The pelvic floor gives support to the organs in the abdominal cavity. Using the dataset made public in (Janda et al. J. Biomech. (2003) 36(6), pp. 749-757), we have reconstructed the geometry of one of the most important parts of the pelvic floor, the levator ani, using NURB surfaces. Once the surface is triangulated, the corresponding mesh is used in a finite element analysis with shell elements. Based on the 3D behavior of the muscle we have constructed a shell that takes into account the direction of the muscle fibers and the incompressibility of the tissue. The constitutive model for the isotropic strain energy and the passive strain energy stored in the fibers is adapted from Humphrey's model for cardiac muscles. To this the active behavior of the skeletal muscle is added. We present preliminary results of a simulation of the levator ani muscle under pressure and with active contraction. This research aims at helping simulate the damages to the pelvic floor that can occur after childbirth.

  9. Shell model description of low-lying states in Po and Rn isotopes

    Science.gov (United States)

    Higashiyama, Koji; Yoshinaga, Naotaka

    2014-03-01

    Nuclear structure of the Po and Rn isotopes is theoretically studied in terms of the spherical shell model with the monopole- and quadrupole-pairing plus quadrupole-quadrupole effective interaction. The experimental energy levels of low-lying states are well reproduced. The shell model results are examined in detail in a pair-truncated shell model. The analysis reveals the alignment of two protons in the 0h9/2 orbital at spin 8.

  10. Shell model description of low-lying states in Po and Rn isotopes

    Directory of Open Access Journals (Sweden)

    Higashiyama Koji

    2014-03-01

    Full Text Available Nuclear structure of the Po and Rn isotopes is theoretically studied in terms of the spherical shell model with the monopole- and quadrupole-pairing plus quadrupole-quadrupole effective interaction. The experimental energy levels of low-lying states are well reproduced. The shell model results are examined in detail in a pair-truncated shell model. The analysis reveals the alignment of two protons in the 0h9/2 orbital at spin 8.

  11. Ab-initio molecular modeling of interfaces in tantalum-carbon system

    Energy Technology Data Exchange (ETDEWEB)

    Balani, Kantesh; Mungole, Tarang [Materials Science and Engineering, Indian Institute of Technology, Kanpur-208016 (India); Bakshi, Srinivasa Rao [Mechanical and Materials Engineering, Florida International University, Miami, Florida 33174 (United States); Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai 600036 (India); Agarwal, Arvind [Mechanical and Materials Engineering, Florida International University, Miami, Florida 33174 (United States)

    2012-03-15

    Processing of ultrahigh temperature TaC ceramic material with sintering additives of B{sub 4}C and reinforcement of carbon nanotubes (CNTs) gives rise to possible formation of several interfaces (Ta{sub 2}C-TaC, TaC-CNT, Ta{sub 2}C-CNT, TaB{sub 2}-TaC, and TaB{sub 2}-CNT) that could influence the resultant properties. Current work focuses on interfaces developed during spark plasma sintering of TaC-system and performing ab initio molecular modeling of the interfaces generated during processing of TaC-B{sub 4}C and TaC-CNT composites. The energy of the various interfaces has been evaluated and compared with TaC-Ta{sub 2}C interface. The iso-surface electronic contours are extracted from the calculations eliciting the enhanced stability of TaC-CNT interface by 72.2%. CNTs form stable interfaces with Ta{sub 2}C and TaB{sub 2} phases with a reduction in the energy by 35.8% and 40.4%, respectively. The computed Ta-C-B interfaces are also compared with experimentally observed interfaces in high resolution TEM images.

  12. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

    CERN Document Server

    Van Vleet, Mary J; Stone, Anthony J; Schmidt, J R

    2016-01-01

    Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones (${A}/{r^{12}}$) or Born-Mayer ($A\\exp(-Br)$) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born-Mayer functional for...

  13. Can DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model study.

    Science.gov (United States)

    Brovarets', Ol'ha O; Yurenko, Yevgen P; Dubey, Igor Ya; Hovorun, Dmytro M

    2012-01-01

    Ab initio quantum-chemical study of specific point contacts of replisome proteins with DNA modeled by acetic acid with canonical and mutagenic tautomers of DNA bases methylated at the glycosidic nitrogen atoms was performed in vacuo and continuum with a low dielectric constant (ϵ ∼ 4) corresponding to a hydrophobic interface of protein-nucleic acid interaction. All tautomerized complexes were found to be dynamically unstable, because the electronic energies of their back-reaction barriers do not exceed zero-point vibrational energies associated with the vibrational modes whose harmonic vibrational frequencies become imaginary in the transition states of the tautomerization reaction. Additionally, based on the physicochemical arguments, it was demonstrated that the effects of biomolecular environment cannot ensure dynamic stabilization. This result allows suggesting that hypothetically generated by DNA-binding proteins of replisome rare tautomers will have no impact on the total spontaneous mutation due to the low reverse barrier allowing a quick return to the canonical form.

  14. 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

  15. 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.

  16. Partial dynamical symmetry in the symplectic shell model

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. [TRIUMF, Vancouver, British Columbia (Canada); Leviatan, A. [Hebrew Univ., Racah Inst. of Physics, Jerusalem (Israel)

    2000-08-01

    We present an example of a partial dynamical symmetry (PDS) in an interacting fermion system and demonstrate the close relationship of the associated Hamiltonians with a realistic quadrupole-quadrupole interaction, thus shedding light on this important interaction. Specifically, in the framework of the symplectic shell model of nuclei, we prove the existence of a family of fermionic Hamiltonians with partial SU(3) symmetry. We outline the construction process for the PDS eigenstates with good symmetry and give analytic expressions for the energies of these states and E2 transition strengths between them. Characteristics of both pure and mixed-symmetry PDS eigenstates are discussed and the resulting spectra and transition strengths are compared to those of real nuclei. The PDS concept is shown to be relevant to the description of prolate, oblate, as well as triaxially deformed nuclei. Similarities and differences between the fermion case and the previously established partial SU(3) symmetry in the interacting boson model are considered. (author)

  17. The shell model approach: Key to hadron structure

    Energy Technology Data Exchange (ETDEWEB)

    Lipkin, H.J. (Weizmann Inst. of Science, Rehovoth (Israel). Dept. of Nuclear Physics)

    1989-08-14

    A shell model approach leads to a simple constituent quark model for hadron structure in which mesons and baryons consist only of constituent quarks. Hadron masses are the sums of the constituent quark effective masses and a hyperfine interaction inversely proportional to the product of these same masses. Hadron masses and magnetic moments are related by the assumption that the same effective mass parameter appears in the additive mass term, the hyperfine interaction, and the quark magnetic moment, both in mesons and baryons. The analysis pinpoints the physical assumptions needed for each relation and gives two new mass relations. Application to weak decays and recent polarized EMC data confirms conclusions previously obtained that the current quark contribution to the spin structure of the proton vanishes, but without need for the questionable assumption of SU(3) symmetry relating hyperon decays and proton structure. SU(3) symmetry breaking is clarified. 24 refs.

  18. Close shell interactions in 3-ethoxycarbonyl-4-hydroxy-6-methoxymethyleneoxy-1-methyl-2-quinolone: 100 K single crystal neutron diffraction study and ab initio calculations

    Science.gov (United States)

    Pozzi, C. G.; Fantoni, A. C.; Goeta, A. E.; Wilson, C. C.; Autino, J. C.; Punte, G.

    2005-10-01

    The molecular and crystal structures of the title compound have been determined from a single crystal neutron diffraction experiment at 100 K. A comparison between the main geometrical features and related properties of the in-crystal and the ab initio optimized free molecule structures has shown that crystal packing induces a significant distortion in the molecular geometry. Packing instead would only have a moderate effect on the observed intramolecular resonance assisted hydrogen bond. Supermolecular ab initio molecular orbital calculations have been performed on the six different dimers one molecule forms with its nine nearest neighbours. The obtained results clearly show that dispersion contributions dominate in the most strongly interacting dimers, in good qualitative accord with the predictions made by using different empirical potentials. A qualitative description of the most prominent inductive effects determined from the electron density deformation upon dimer formation is presented. Topological analyses of the dimers charge densities have been performed in the framework of the Bader's AIM theory and all the intermolecular bond critical points have been identified. An attempt to determine some of the interaction energies only from topological quantities made evident the practical limitations of such an approach.

  19. 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.

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

    Science.gov (United States)

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

    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 H2O 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.

  1. U(5)-O(6) Phase Transition in the SD-Pair Shell Model

    Institute of Scientific and Technical Information of China (English)

    WANG Fu-Rong; LIU Lin; LUO Yan-An; PAN Feng; DRAAYER J. P.

    2008-01-01

    U(5)-O(6) transitional behaviour in the SD-pair shell model is studied. The results show that the U(5)-O(6) transitional patterns of the interacting boson model can be reproduced in the SD-pair shell model approximately.

  2. 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.

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

    CERN Document Server

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

    2016-01-01

    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 significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.

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

    Science.gov (United States)

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

    2016-10-01

    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 SU3-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 significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.

  5. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.

    Science.gov (United States)

    Timoshenko, Janis; Shivhare, Atal; Scott, Robert W J; Lu, Deyu; Frenkel, Anatoly I

    2016-07-20

    We adopted ab initio X-ray absorption near edge structure (XANES) modeling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modeling, where the candidate structures are known, and the inverse modeling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by revealing the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.

  6. Logarithmic discretization and systematic derivation of shell models in two-dimensional turbulence.

    Science.gov (United States)

    Gürcan, Ö D; Morel, P; Kobayashi, S; Singh, Rameswar; Xu, S; Diamond, P H

    2016-09-01

    A detailed systematic derivation of a logarithmically discretized model for two-dimensional turbulence is given, starting from the basic fluid equations and proceeding with a particular form of discretization of the wave-number space. We show that it is possible to keep all or a subset of the interactions, either local or disparate scale, and recover various limiting forms of shell models used in plasma and geophysical turbulence studies. The method makes no use of the conservation laws even though it respects the underlying conservation properties of the fluid equations. It gives a family of models ranging from shell models with nonlocal interactions to anisotropic shell models depending on the way the shells are constructed. Numerical integration of the model shows that energy and enstrophy equipartition seem to dominate over the dual cascade, which is a common problem of two-dimensional shell models.

  7. Projected shell model study of quasiparticle structure of arsenic isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Preeti; Sharma, Chetan; Singh, Suram [Department of Physics and Electronics, University of Jammu, Jammu, 180006 (India); Bharti, Arun, E-mail: arunbharti_2003@yahoo.co.in [Department of Physics and Electronics, University of Jammu, Jammu, 180006 (India); Khosa, S.K. [Department of Physics and Electronics, University of Jammu, Jammu, 180006 (India); Bhat, G.H. [Department of Physics, University of Kashmir, Srinagar, 190006 (India); Sheikh, J.A. [Department of Physics, University of Kashmir, Srinagar, 190006 (India); Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States)

    2013-11-20

    Odd-mass isotopic chain of {sup 67–79}As has been studied within the context of the projected shell model. Deformed single-particle states generated by the standard Nilsson potential are used to calculate various nuclear structure properties like yrast spectra, rotational frequencies and reduced transition probabilities. The study of band structures of these As nuclei based on the band diagrams indicates the presence of multi-quasiparticle structure in the high spin realm of these nuclei. Rotational alignment phenomenon has also been studied in terms of band crossing which is understood to occur due to the rotational alignment of g{sub 9/2} neutron pair. We also have compared the results of the present calculations with the available experimental as well as the other theoretical data and an overall good agreement has been achieved between the two.

  8. Partial Dynamical Symmetry in the Symplectic Shell Model

    CERN Document Server

    Escher, J; Escher, Jutta; Leviatan, Amiram

    2002-01-01

    We present an example of a partial dynamical symmetry (PDS) in an interacting fermion system and demonstrate the close relationship of the associated Hamiltonians with a realistic quadrupole-quadrupole interaction, thus shedding new light on this important interaction. Specifically, in the framework of the symplectic shell model of nuclei, we prove the existence of a family of fermionic Hamiltonians with partial SU(3) symmetry. We outline the construction process for the PDS eigenstates with good symmetry and give analytic expressions for the energies of these states and E2 transition strengths between them. Characteristics of both pure and mixed-symmetry PDS eigenstates are discussed and the resulting spectra and transition strengths are compared to those of real nuclei. The PDS concept is shown to be relevant to the description of prolate, oblate, as well as triaxially deformed nuclei. Similarities and differences between the fermion case and the previously established partial SU(3) symmetry in the Interact...

  9. Realistic shell model; 132Sn region; 208Pb region

    CERN Document Server

    Covello, A; Gargano, A; Itaco, N

    2008-01-01

    We report on a study of exotic nuclei around doubly magic 132Sn in terms of the shell model employing a realistic effective interaction derived from the CD-Bonn nucleon-nucleon potential. The short-range repulsion of the latter is renormalized by constructing a smooth low-momentum potential, V-low-k, that is used directly as input for the calculation of the effective interaction. In this paper, we focus attention on proton-neutron multiplets in the odd-odd nuclei 134Sb, 136Sb. We show that the behavior of these multiplets is quite similar to that of the analogous multiplets in the counterpart nuclei in the 208Pb region, 210Bi and 212Bi.

  10. Newtonian and General Relativistic Models of Spherical Shells

    CERN Document Server

    Vogt, D

    2009-01-01

    A family of spherical shells with varying thickness is derived by using a simple Newtonian potential-density pair. Then, a particular isotropic form of a metric in spherical coordinates is used to construct a General Relativistic version of the Newtonian family of shells. The matter of these relativistic shells presents equal azimuthal and polar pressures, while the radial pressure is a constant times the tangential pressure. We also make a first study of stability of both the Newtonian and relativistic families of shells.

  11. Ab-initio modeling of an anion $C_{60}^-$ pseudopotential for fullerene-based compounds

    CERN Document Server

    Vrubel, I I; Ivanov, V K

    2015-01-01

    A pseudopotential of $C_{60}^-$ has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in classical and quantum molecular dynamics of fullerene-based compounds.

  12. Benchmark calculation of no-core Monte Carlo shell model in light nuclei

    CERN Document Server

    Abe, T; Otsuka, T; Shimizu, N; Utsuno, Y; Vary, J P; 10.1063/1.3584062

    2011-01-01

    The Monte Carlo shell model is firstly applied to the calculation of the no-core shell model in light nuclei. The results are compared with those of the full configuration interaction. The agreements between them are within a few % at most.

  13. A systematic study of Lyman-Alpha transfer through outflowing shells: Model parameter estimation

    CERN Document Server

    Gronke, Max; Dijkstra, Mark

    2015-01-01

    Outflows promote the escape of Lyman-$\\alpha$ (Ly$\\alpha$) photons from dusty interstellar media. The process of radiative transfer through interstellar outflows is often modelled by a spherically symmetric, geometrically thin shell of gas that scatters photons emitted by a central Ly$\\alpha$ source. Despite its simplified geometry, this `shell model' has been surprisingly successful at reproducing observed Ly$\\alpha$ line shapes. In this paper we perform automated line fitting on a set of noisy simulated shell model spectra, in order to determine whether degeneracies exist between the different shell model parameters. While there are some significant degeneracies, we find that most parameters are accurately recovered, especially the HI column density ($N_{\\rm HI}$) and outflow velocity ($v_{\\rm exp}$). This work represents an important first step in determining how the shell model parameters relate to the actual physical properties of Ly$\\alpha$ sources. To aid further exploration of the parameter space, we ...

  14. 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

  15. 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).

  16. Stress Resultant Based Elasto-Viscoplastic Thick Shell Model

    Directory of Open Access Journals (Sweden)

    Pawel Woelke

    2012-01-01

    Full Text Available The current paper presents enhancement introduced to the elasto-viscoplastic shell formulation, which serves as a theoretical base for the finite element code EPSA (Elasto-Plastic Shell Analysis [1–3]. The shell equations used in EPSA are modified to account for transverse shear deformation, which is important in the analysis of thick plates and shells, as well as composite laminates. Transverse shear forces calculated from transverse shear strains are introduced into a rate-dependent yield function, which is similar to Iliushin's yield surface expressed in terms of stress resultants and stress couples [12]. The hardening rule defined by Bieniek and Funaro [4], which allows for representation of the Bauschinger effect on a moment-curvature plane, was previously adopted in EPSA and is used here in the same form. Viscoplastic strain rates are calculated, taking into account the transverse shears. Only non-layered shells are considered in this work.

  17. Investigating Lithosphere Strength With Thin-Shell Tectonic Modeling

    Science.gov (United States)

    Moder, C.; Carena, S.

    2007-12-01

    The behavior of many major faults on Earth can only be explained if they are assumed to be much weaker than expected from Byerlee's Law alone. However, there is no agreement over what is a realistic range of friction parameters for faults, or its possible dependency on fault network geometry. Both can be studied with numerical forward modeling, but this requires knowledge of the detailed 3-D geometry of the faults. The latter is now available for most of California, thanks to the SCEC Community Fault Model (southern California) and to the USGS program "3-D Geologic Maps and Visualization" (San Francisco Bay and surrounding region). We model the behavior of the California fault network with the finite-element code SHELLS. We use as input a coarse global grid, with local high-resolution representation of actual faults based on the existing 3-D fault maps. By comparing the simulation results with data on fault-slip rates, we can determine how the faults in this network interact, the role of small faults, and we can quantify the typical fault strength in a continental transform plate boundary setting.

  18. Semi-empirical correction of ab initio harmonic properties by scaling factors: a validated uncertainty model for calibration and prediction

    CERN Document Server

    Pernot, Pascal

    2010-01-01

    Bayesian Model Calibration is used to revisit the problem of scaling factor calibration for semi-empirical correction of ab initio harmonic properties (e.g. vibrational frequencies and zero-point energies). A particular attention is devoted to the evaluation of scaling factor uncertainty, and to its effect on the accuracy of scaled properties. We argue that in most cases of interest the standard calibration model is not statistically valid, in the sense that it is not able to fit experimental calibration data within their uncertainty limits. This impairs any attempt to use the results of the standard model for uncertainty analysis and/or uncertainty propagation. We propose to include a stochastic term in the calibration model to account for model inadequacy. This new model is validated in the Bayesian Model Calibration framework. We provide explicit formulae for prediction uncertainty in typical limit cases: large and small calibration sets of data with negligible measurement uncertainty, and datasets with la...

  19. 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.

  20. 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...... the permeate flux could be enhanced by lowering the pressure. Hence, the amount of water-swollen material influences both cake thickness and resistance....

  1. 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...

  2. Fabricating Thin-Shell Heat-Transfer Models

    Science.gov (United States)

    Avery, D. E.; Ballard, G. K.; Wilson, M. L.; Allen, J. H., Sr.

    1985-01-01

    Freestanding shells produced for experimental aerodynamic-heating tests. Heat transfer shells require several steps and several precise molds. First, interlocking aluminum male and female molds fabricated. Holes for thermocouples drilled through male mold at desired locations. Wires having same diameter as thermocouple wire placed through holes in male mold flush to female mold. Epoxy exposed to vacuum to remove air bubbles poured between male and female molds to form thin female mold. Once mold cured, wires removed and aluminum molds separated.

  3. Dynamos at extreme magnetic Prandtl numbers: insights from shell models

    Science.gov (United States)

    Verma, Mahendra K.; Kumar, Rohit

    2016-12-01

    We present an MHD shell model suitable for computation of various energy fluxes of magnetohydrodynamic turbulence for very small and very large magnetic Prandtl numbers $\\mathrm{Pm}$; such computations are inaccessible to direct numerical simulations. For small $\\mathrm{Pm}$, we observe that both kinetic and magnetic energy spectra scale as $k^{-5/3}$ in the inertial range, but the dissipative magnetic energy scales as $k^{-11/3}\\exp(-k/k_\\eta)$. Here, the kinetic energy at large length scale feeds the large-scale magnetic field that cascades to small-scale magnetic field, which gets dissipated by Joule heating. The large-$\\mathrm{Pm}$ dynamo has a similar behaviour except that the dissipative kinetic energy scales as $k^{-13/3}$. For this case, the large-scale velocity field transfers energy to the large-scale magnetic field, which gets transferred to small-scale velocity and magnetic fields; the energy of the small-scale magnetic field also gets transferred to the small-scale velocity field, and the energy thus accumulated is dissipated by the viscous force.

  4. Ab initio molecular dynamics simulations of the Li4F4 cluster

    Science.gov (United States)

    Heidenreich, A.; Sauer, J.

    1995-12-01

    Molecular dynamics simulations have been performed directly on the ab initio potential energy surface of Li4F4, which was generated within the Hartree-Fock approximation using a Gaussian basis set (split valence contraction). Trajectories at different temperatures yield the temperature dependence of the infrared spectra and the photoelectron spectra. For the infrared spectra comparison is made with MD results using a shell model ion pair potential function.

  5. Towards a unified realistic shell-model Hamiltonian with the monopole-based universal force

    CERN Document Server

    Kaneko, K; Sun, Y; Tazaki, S

    2013-01-01

    We propose a unified realistic shell-model Hamiltonian employing the pairing plus multipole Hamiltonian combined with the monopole interaction constructed starting from the monopole-based universal force by Otsuka it et al. (Phys. Rev. Lett. 104, 012501 (2010)). It is demonstrated that the proposed PMMU model can consistently describe a large amount of spectroscopic data as well as binding energies in the pf and pf5/2g9/2 shell spaces, and could serve as a practical shell model for even heavier mass regions.

  6. The No-Core Gamow Shell Model: Including the continuum in the NCSM

    CERN Document Server

    Barrett, B R; Michel, N; Płoszajczak, M

    2015-01-01

    We are witnessing an era of intense experimental efforts that will provide information about the properties of nuclei far from the line of stability, regarding resonant and scattering states as well as (weakly) bound states. This talk describes our formalism for including these necessary ingredients into the No-Core Shell Model by using the Gamow Shell Model approach. Applications of this new approach, known as the No-Core Gamow Shell Model, both to benchmark cases as well as to unstable nuclei will be given.

  7. Precise comparison of the Gaussian expansion method and the Gamow shell model

    CERN Document Server

    Masui, Hiroshi; Michel, Nicola; Płoszajczak, Marek

    2014-01-01

    We perform a detailed comparison of results of the Gamow Shell Model (GSM) and the Gaussian Expansion Method (GEM) supplemented by the complex scaling (CS) method for the same translationally-invariant cluster-orbital shell model (COSM) Hamiltonian. As a benchmark test, we calculate the ground state $0^{+}$ and the first excited state $2^{+}$ of mirror nuclei $^{6}$He and $^{6}$Be in the model space consisting of two valence nucleons in $p$-shell outside of a $^{4}$He core. We find a good overall agreement of results obtained in these two different approaches, also for many-body resonances.

  8. Benchmarks of the ab initio FCI, MCSM and NCFC methods

    CERN Document Server

    Abe, T; Otsuka, T; Shimizu, N; Utsuno, Y; Vary, J P

    2012-01-01

    We report ab initio no-core solutions for properties of light nuclei with three different approaches in order to assess the accuracy and convergence rates of each method. Full Configuration Interaction (FCI), Monte Carlo Shell Model (MCSM) and No Core Full Configuration (NCFC) approaches are solved separately for the ground state energy and other properties of seven light nuclei using the realistic JISP16 nucleon-nucleon interaction. The results are consistent among the different approaches. The methods differ significantly in how the required computational resources scale with increasing particle number for a given accuracy.

  9. Neutrinoless double beta nuclear matrix elements around mass 80 in the nuclear shell-model

    Science.gov (United States)

    Yoshinaga, N.; Higashiyama, K.; Taguchi, D.; Teruya, E.

    2015-05-01

    The observation of the neutrinoless double-beta decay can determine whether the neutrino is a Majorana particle or not. For theoretical nuclear physics it is particularly important to estimate three types of matrix elements, namely Fermi (F), Gamow-Teller (GT), and tensor (T) matrix elements. In this paper, we carry out shell-model calculations and also pair-truncated shell-model calculations to check the model dependence in the case of mass A=82 nuclei.

  10. Neutrinoless double beta nuclear matrix elements around mass 80 in the nuclear shell-model

    Directory of Open Access Journals (Sweden)

    Yoshinaga N.

    2015-01-01

    Full Text Available The observation of the neutrinoless double-beta decay can determine whether the neutrino is a Majorana particle or not. For theoretical nuclear physics it is particularly important to estimate three types of matrix elements, namely Fermi (F, Gamow-Teller (GT, and tensor (T matrix elements. In this paper, we carry out shell-model calculations and also pair-truncated shell-model calculations to check the model dependence in the case of mass A=82 nuclei.

  11. 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)

  12. Ab initio study of the {sup 57}Fe quadrupole splitting in the heme models of {alpha}- and {beta}-subunits in tetrameric deoxyhemoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Yuryeva, E. I. [Ural Branch of the Russian Academy of Sciences, Institute of Solid State Chemistry (Russian Federation); Oshtrakh, M. I., E-mail: oshtrakh@mail.utnet.ru [Ural State Technical University - UPI, Division of Applied Biophysics, Faculty of Physical Techniques and Devices for Quality Control (Russian Federation)

    2005-09-15

    Ab initio X{alpha} discrete variation method was used for calculation of quadrupole splitting for the rough heme models in {alpha}- and {beta}-subunits of tetrameric deoxyhemoglobin accounting small stereochemical variations. The differences of theoretical values of quadrupole splitting for these heme models were obtained.

  13. Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

    Directory of Open Access Journals (Sweden)

    Jose Ángel Silva-Guillén

    2016-10-01

    Full Text Available Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater–Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX 2 , where M = Mo, W and X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.

  14. Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process.

    Science.gov (United States)

    Stirling, András; Nair, Nisanth N; Lledós, Agustí; Ujaque, Gregori

    2014-07-21

    We present here a review of the mechanistic studies of the Wacker process stressing the long controversy about the key reaction steps. We give an overview of the previous experimental and theoretical studies on the topic. Then we describe the importance of the most recent Ab Initio Molecular Dynamics (AIMD) calculations in modelling organometallic reactivity in water. As a prototypical example of homogeneous catalytic reactions, the Wacker process poses serious challenges to modelling. The adequate description of the multiple role of the water solvent is very difficult by using static quantum chemical approaches including cluster and continuum solvent models. In contrast, such reaction systems are suitable for AIMD, and by combining with rare event sampling techniques, the method provides reaction mechanisms and the corresponding free energy profiles. The review also highlights how AIMD has helped to obtain a novel understanding of the mechanism and kinetics of the Wacker process.

  15. Eversion of bistable shells under magnetic actuation: a model of nonlinear shapes

    Science.gov (United States)

    Seffen, Keith A.; Vidoli, Stefano

    2016-06-01

    We model in closed form a proven bistable shell made from a magnetic rubber composite material. In particular, we incorporate a non-axisymmetrical displacement field, and we capture the nonlinear coupling between the actuated shape and the magnetic flux distribution around the shell. We are able to verify the bistable nature of the shell and we explore its eversion during magnetic actuation. We show that axisymmetrical eversion is natural for a perfect shell but that non-axisymmetrical eversion rapidly emerges under very small initial imperfections, as observed in experiments and in a computational analysis. We confirm the non-uniform shapes of shell and we study the stability of eversion by considering how the landscape of total potential and magnetic energies of the system changes during actuation.

  16. Off-shell superconformal nonlinear sigma-models in three dimensions

    CERN Document Server

    Kuzenko, Sergei M; Tartaglino-Mazzucchelli, Gabriele; von Unge, Rikard

    2010-01-01

    We develop superspace techniques to construct general off-shell N=1,2,3,4 superconformal sigma-models in three space-time dimensions. The most general N=3 and N=4 superconformal sigma-models are constructed in terms of N=2 chiral superfields. Several superspace proofs of the folklore statement that N=3 supersymmetry implies N=4 are presented both in the on-shell and off-shell settings. We also elaborate on (super)twistor realisations for (super)manifolds on which the three-dimensional N-extended superconformal groups act transitively and which include Minkowski space as a subspace.

  17. Shell model for heavy nuclei and its application in nuclear astrophysics

    CERN Document Server

    Sun, Y

    2006-01-01

    Performing shell model calculations for heavy nuclei is a long-standing problem in nuclear physics. The shell model truncation in the configuration space is an unavoidable step. The Projected Shell Model (PSM) truncates the space under the guidance of the deformed mean-field solutions. This implies that the PSM uses a novel and efficient way to bridge the two conventional methods: the deformed mean-field approximations, which are widely applied to heavy nuclei but able to describe the physics only in the intrinsic frame, and the spherical shell model diagonalization method, which is most fundamental but feasible only for small systems. We discuss the basic philosophy in construction of the PSM (or generally PSM-like) approach. Several examples from the PSM calculations are presented. Astrophysical applications are emphasized.

  18. Stochastic estimation of level density in nuclear shell-model calculations

    Directory of Open Access Journals (Sweden)

    Shimizu Noritaka

    2016-01-01

    Full Text Available An estimation method of the nuclear level density stochastically based on nuclear shell-model calculations is introduced. In order to count the number of the eigen-values of the shell-model Hamiltonian matrix, we perform the contour integral of the matrix element of a resolvent. The shifted block Krylov subspace method enables us its efficient computation. Utilizing this method, the contamination of center-of-mass motion is clearly removed.

  19. How random are matrix elements of the nuclear shell model Hamiltonian?

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In this paper we study the general behavior of matrix elements of the nuclear shell model Hamiltonian.We find that nonzero off-diagonal elements exhibit a regular pattern,if one sorts the diagonal matrix elements from smaller to larger values.The correlation between eigenvalues and diagonal matrix elements for the shell model Hamiltonian is more remarkable than that for random matrices with the same distribution unless the dimension is small.

  20. How random are matrix elements of the nuclear shell model Hamiltonian?

    Institute of Scientific and Technical Information of China (English)

    SHEN JiaJie; ZHAO YuMing

    2009-01-01

    In this paper we study the general behavior of matrix elements of the nuclear shell model Hamiltonlan.We find that nonzero off-diagonal elements exhibit a regular pattern,if one sorts the diagonal matrix elements from smaller to larger values.The correlation between eigenvalues and diagonal matrix elements for the shell model Hamiltonian is more remarkable than that for random matrices with the same distribution unless the dimension is small.

  1. Shell-model representations of the proton-neutron symplectic model

    Energy Technology Data Exchange (ETDEWEB)

    Ganev, H.G. [Joint Institute for Nuclear Research, Dubna (Russian Federation)

    2015-07-15

    The representation theory of the recently introduced proton-neutron symplectic model in the many-particle Hilbert space is considered. The relation of the Sp(12, R) irreducible representations (irreps) with the shell-model classification of the basis states is considered by extending of the state space to the direct product space of SU{sub p} (3) x SU{sub n} (3) irreps, generalizing in this way the Elliott's SU(3) model for the case of two-component system. The Sp(12, R) model appears then as a natural multi-major-shell extension of the generalized proton-neutron SU(3) scheme, which takes into account the core collective excitations of monopole and quadrupole, as well as dipole type associated with the giant resonance vibrational degrees of freedom. Each Sp(12, R) irreducible representation is determined by a symplectic bandhead or an intrinsic U(6) space which can be fixed by the underlying proton-neutron shell-model structure, so the theory becomes completely compatible with the Pauli principle. It is shown that this intrinsic U(6) structure is of vital importance for the appearance of the low-lying collective bands without involving a mixing of different symplectic irreps. The full range of low-lying collective states can then be described by the microscopically based intrinsic U(6) structure, renormalized by coupling to the giant resonance vibrations. (orig.)

  2. Comparison of three-shell and simplified volume conductor models in magnetoencephalography.

    Science.gov (United States)

    Stenroos, Matti; Hunold, Alexander; Haueisen, Jens

    2014-07-01

    Experimental MEG source imaging studies have typically been carried out with either a spherically symmetric head model or a single-shell boundary-element (BEM) model that is shaped according to the inner skull surface. The concepts and comparisons behind these simplified models have led to misunderstandings regarding the role of skull and scalp in MEG. In this work, we assess the forward-model errors due to different skull/scalp approximations and due to differences and errors in model geometries. We built five anatomical models of a volunteer using a set of T1-weighted MR scans and three common toolboxes. Three of the models represented typical models in experimental MEG, one was manually constructed, and one contained a major segmentation error at the skull base. For these anatomical models, we built forward models using four simplified approaches and a three-shell BEM approach that has been used as reference in previous studies. Our reference model contained in addition the skull fine-structure (spongy bone). We computed signal topographies for cortically constrained sources in the left hemisphere and compared the topographies using relative error and correlation metrics. The results show that the spongy bone has a minimal effect on MEG topographies, and thus the skull approximation of the three-shell model is justified. The three-shell model performed best, followed by the corrected-sphere and single-shell models, whereas the local-spheres and single-sphere models were clearly worse. The three-shell model was the most robust against the introduced segmentation error. In contrast to earlier claims, there was no noteworthy difference in the computation times between the realistically-shaped and sphere-based models, and the manual effort of building a three-shell model and a simplified model is comparable. We thus recommend the realistically-shaped three-shell model for experimental MEG work. In cases where this is not possible, we recommend a realistically

  3. 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

    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...

  4. USTIFICATION OF A TWO-DIMENSIONAL NONLINEAR SHELL MODEL OF KOITER'S TYPE

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A two-dimensional nonlinear shell model"of Koiter's type"has recently been proposed by the first author. It is shown here that, according to two mutually exclusive sets of assumptions bearing on the associated manifold of admissible inextensional displacements, the leading term of a formal asymptotic expansion of the solution of this two-dimensional model, with the thickness as the"small" parameter, satisfies either the two-dimensional equations of a nonlinearly elastic "membrane" shell or those of a nonlinearly elastic "flexural" shell. These conclusions being identical to those recently drawn by B. Miara, then by V. Lods and B. Miara, for the leading term of a formal asymptotic expansion of the solution of the equations of three-dimensional nonlinear elasticity, again with the thickness as the "small" parameter, the nonlinear shell model of Koiter's type considered here is thus justified, at least formally.

  5. Spherical Shell Cosmological Model and Uniformity of Cosmic Microwave Background Radiation

    CERN Document Server

    Vlahovic, Branislav

    2012-01-01

    Considered is spherical shell as a model for visible universe and parameters that such model must have to comply with the observable data. The topology of the model requires that motion of all galaxies and light must be confined inside a spherical shell. Consequently the observable universe cannot be defined as a sphere centered on the observer, rather it is an arc length within the volume of the spherical shell. The radius of the shell is 4.46 $\\pm$ 0.06 Gpc, which is for factor $\\pi$ smaller than radius of a corresponding 3-sphere. However the event horizon, defined as the arc length inside the shell, has the size of 14.0 $\\pm$ 0.2 Gpc, which is in agreement with the observable data. The model predicts, without inflation theory, the isotropy and uniformity of the CMB. It predicts the correct value for the Hubble constant $H_0$ = 67.26 $\\pm$ 0.90 km/s/Mpc, the cosmic expansion rate $H(z)$, and the speed of the event horizon in agreement with observations. The theoretical suport for shell model comes from gen...

  6. Ab initio modeling of radiation damage in MgF{sub 2} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Abuova, F.U. [L. N. Gumilyov Eurasian National University, 3 Munaitpasova Str., Astana (Kazakhstan); Kotomin, E.A., E-mail: kotomin@latnet.lv [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia); Lisitsyn, V.M. [Tomsk Polytechnical University, Tomsk 634003 (Russian Federation); Akilbekov, A.T. [L. N. Gumilyov Eurasian National University, 3 Munaitpasova Str., Astana (Kazakhstan); Piskunov, S. [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia)

    2014-05-01

    MgF{sub 2} with a rutile structure is important radiation-resistant material with numerous applications due to its transparency from vacuum ultraviolet to infrared range of photon energies. We present and discuss the results of calculations for basic radiation defects in this crystal. The study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange–correlation functional and atomic basis set. We analyzed the electronic structure, atomic displacements, charge density distribution as well as defect formation energies using large supercells. We compared properties of close and well separated F−H (Frenkel) defect pairs as well as individual defects. We simulated also formation and energetic preference of inert F{sub 2} interstitial molecules as sinks of mobile interstitial fluorine atoms which is relevant for material radiation stability. We discussed also diffusion of the primary electronic defects—F centers.

  7. 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.

  8. Precise Lifetime Measurements in Light Nuclei for Benchmarking Modern Ab-initio Nuclear Structure Models

    Energy Technology Data Exchange (ETDEWEB)

    Lister, C.J. [Department of Physics, University of Massachusetts, Lowell, Lowell MA 01854 (United States); McCutchan, E.A. [National Nuclear Data Center, Brookhaven National Laboratory, Upton, NY 11973-5000 (United States)

    2014-06-15

    A new generation of ab-initio calculations, based on realistic two- and three-body forces, is having a profound impact on our view of how nuclei work. To improve the numerical methods, and the parameterization of 3-body forces, new precise data are needed. Electromagnetic transitions are very sensitive to the dynamics which drive mixing between configurations. We have made a series of precise (< 3%) measurements of electromagnetic transitions in the A=10 nuclei {sup 10}C and {sup 10}Be by using the Doppler Shift Attenuation method carefully. Many interesting features can be reproduced including the strong α clustering. New measurements on {sup 8}Be and {sup 12}Be highlight the interplay between the alpha clusters and their valence neutrons.

  9. Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

    Science.gov (United States)

    KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

    2014-01-01

    We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

  10. An explicit model of expanding cylindrical shells subjected to high explosive detonations

    Energy Technology Data Exchange (ETDEWEB)

    Martineau, R.L.; Prime, M.B.; Anderson, C.A. [Los Alamos National Lab., NM (United States); Smith, F.W. [Colorado State Univ., Fort Collins, CO (United States)

    1999-04-01

    A viscoplastic constitutive model was formulated to model the high strain-rate expansion of thin cylindrical shells subjected to internal explosive detonations. This model provides insight into the development of plastic instabilities, which occur on the surface of the shells prior to failure. The effects of shock heating and damage in the form of microvoid nucleation, growth, and coalescence were incorporated using the Johnson-Cook strength model with the Mie-Grueneisen equation of state and a modified Gurson yield surface. This model was implemented into ABAQUS/Explicit as a user material subroutine. A cylindrical copper shell was modeled using both axisymmetric and plane strain elements. The high explosive material inside of the cylinder was simulated using the high explosive burn model in ABAQUS/Explicit. Two experiments were conducted involving explosive-filled, copper cylinders and good agreement was obtained between the numerical results and experimental data.

  11. Assessment of large basis shell model wave functions for the Li isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Karataglidis, S.; Brown, B.A. [Michigan State Univ., East Lansing, MI (United States); Dortmans, P.J.; Amos, K. [Melbourne Univ., Parkville, VIC (Australia). School of Physics

    1997-06-01

    The Li isotopes are good examples with which the shell model can be tested for cluster-like behaviour, as large space (no core) shell model wave functions may be constructed. The cross sections and analysing power for the inelastic scattering of electron and proton scattering data for {sup 6,7}Li ground states were analysed using the same shell model wave functions. It was found that the results obtained by using 0{Dirac_h}{omega} structure model wave functions is unable to reproduce the magnitude of the data. Meanwhile, those obtained by using the larger space models are able to reproduce the low-angle part of the cross section, but all model results severely underestimate the cross section above 20 deg. Meanwhile, in the case of analysing power, all model calculations give reasonable representation of the data. 13 refs., 3 figs.

  12. 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.

  13. All $(4,1)$: Sigma Models with $(4,q)$ Off-Shell Supersymmetry

    CERN Document Server

    Hull, Chris

    2016-01-01

    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 hyperk\\"ahler 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.

  14. All (4,0): Sigma models with (4,0) off-shell supersymmetry

    Science.gov (United States)

    Hull, Chris; Lindström, Ulf

    2017-08-01

    Off-shell (4, 0) supermultiplets in 2-dimensions are formulated. These are used to construct sigma models whose target spaces are vector bundles over manifolds that are hyperkähler with torsion. The off-shell supersymmetry implies that the complex structures are simultaneously integrable and allows us to write actions using extended superspace and projective superspace, giving an explicit construction of the target space geometries.

  15. A viscoplastic model of expanding cylindrical shells subjected to internal explosive detonations

    Energy Technology Data Exchange (ETDEWEB)

    Martineau, Rick L. [Colorado State Univ., Fort Collins, CO (United States)

    1998-04-01

    Magnetic flux compression generators rely on the expansion of thin ductile shells to generate magnetic fields. These thin shells are filled with high explosives, which when detonated, cause the shell to expand to over 200% strain at strain-rates on the order of 104 s-1. Experimental data indicate the development and growth of multiple plastic instabilities which appear in a quasi-periodic pattern on the surfaces of the shells. These quasi-periodic instabilities are connected by localized zones of intense shear that are oriented approximately 45° from the outward radial direction. The quasi-periodic instabilities continue to develop and eventually become through-cracks, causing the shell to fragment. A viscoplastic constitutive model is formulated to model the high strain-rate expansion and provide insight into the development of plastic instabilities. The formulation of the viscoplastic constitutive model includes the effects of shock heating and damage in the form of microvoid nucleation, growth, and coalescence in the expanding shell. This model uses the Johnson-Cook strength model with the Mie-Grueneisen equation of state and a modified Gurson yield surface. The constitutive model includes the modifications proposed by Tvergaard and the plastic strain controlled nucleation introduced by Neeleman. The constitutive model is implemented as a user material subroutine into ABAQUS/Explicit, which is a commercially available nonlinear explicit dynamic finite element program. A cylindrical shell is modeled using both axisymmetric and plane strain elements. Two experiments were conducted involving plane wave detonated, explosively filled, copper cylinders. Instability, displacement, and velocity data were recorded using a fast framing camera and a Fabry-Perot interferometer. Good agreement is shown between the numerical results and experimental data. An additional explosively bulged cylinder experiment was also performed and a photomicrograph of an

  16. A viscoplastic model of expanding cylindrical shells subjected to internal explosive detonations

    Energy Technology Data Exchange (ETDEWEB)

    Martineau, R.L.

    1998-04-01

    Magnetic flux compression generators rely on the expansion of thin ductile shells to generate magnetic fields. These thin shells are filled with high explosives, which when detonated, cause the shell to expand to over 200% strain at strain-rates on the order of 10{sup 4} s{sup {minus}1}. Experimental data indicate the development and growth of multiple plastic instabilities which appear in a quasi-periodic pattern on the surfaces of the shells. These quasi-periodic instabilities are connected by localized zones of intense shear that are oriented approximately 45{degree} from the outward radial direction. The quasi-periodic instabilities continue to develop and eventually become through-cracks, causing the shell to fragment. A viscoplastic constitutive model is formulated to model the high strain-rate expansion and provide insight into the development of plastic instabilities. The formulation of the viscoplastic constitutive model includes the effects of shock heating and damage in the form of microvoid nucleation, growth, and coalescence in the expanding shell. This model uses the Johnson-Cook strength model with the Mie-Grueneisen equation of state and a modified Gurson yield surface. The constitutive model includes the modifications proposed by Tvergaard and the plastic strain controlled nucleation introduced by Neeleman. The constitutive model is implemented as a user material subroutine into ABAQUS/Explicit, which is a commercially available nonlinear explicit dynamic finite element program. A cylindrical shell is modeled using both axisymmetric and plane strain elements. Two experiments were conducted involving plane wave detonated, explosively filled, copper cylinders. Instability, displacement, and velocity data were recorded using a fast framing camera and a Fabry-Perot interferometer. Good agreement is shown between the numerical results and experimental data. An additional explosively bulged cylinder experiment was also performed and a photomicrograph of

  17. Microsopic nuclear level densities by the shell model Monte Carlo method

    CERN Document Server

    Alhassid, Y; Gilbreth, C N; Nakada, H; Özen, C

    2016-01-01

    The configuration-interaction shell model approach provides an attractive framework for the calculation of nuclear level densities in the presence of correlations, but the large dimensionality of the model space has hindered its application in mid-mass and heavy nuclei. The shell model Monte Carlo (SMMC) method permits calculations in model spaces that are many orders of magnitude larger than spaces that can be treated by conventional diagonalization methods. We discuss recent progress in the SMMC approach to level densities, and in particular the calculation of level densities in heavy nuclei. We calculate the distribution of the axial quadrupole operator in the laboratory frame at finite temperature and demonstrate that it is a model-independent signature of deformation in the rotational invariant framework of the shell model. We propose a method to use these distributions for calculating level densities as a function of intrinsic deformation.

  18. Kinetic Model for a Spherical Rolling Robot with Soft Shell in a Beeline Motion

    Directory of Open Access Journals (Sweden)

    Sheng Zhang

    2014-02-01

    Full Text Available A simplified kinetic model called Spring Pendulum is developed for a spherical rolling robot with soft shell in order to meet the needs of attitude stabilization and controlling for the robot. The elasticity and plasticity of soft shell is represented by some uniform springs connected to the bracket in this model. The expression of the kinetic model is deduced from Newtonian mechanics principles. Testing data of the driving angle acquired from a prototype built by authors indicate that testing data curve accords to the theoretic kinetic characteristic curve, so the kinetic model is validated

  19. Ab initio and thermodynamic modelling of alloying effects on activity of sacrificial aluminium anodes

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Anshuman [Materials Science Program, University of Wisconsin-Madison, 1509, University Avenue, Madison, WI 53706 (United States); Zhang Chuan [CompuTherm LLC, 437 S. Yellowstone Dr., Suite 217, Madison, WI 53719 (United States); Chang, Y. Austin [Materials Science Program, University of Wisconsin-Madison, 1509, University Avenue, Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509, University Avenue, Madison, WI 53706 (United States); Knoeppel, Ray [A.O. Smith Corporate Technology Centre, 12100, West Park Place, Milwaukee, WI 53224 (United States); Morgan, Dane, E-mail: ddmorgan@wisc.ed [Materials Science Program, University of Wisconsin-Madison, 1509, University Avenue, Madison, WI 53706 (United States); Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509, University Avenue, Madison, WI 53706 (United States)

    2011-05-15

    Research highlights: {yields} Effect of alloying on the corrosion activity of sacrificial Al anodes. {yields} Sn in solid solution form is a key alloying element for activation of Al anodes. {yields} Ternary additions that increase Sn solubility decrease the potential of Al alloys. {yields} Elements bigger than Al expand the Al lattice and allow more Sn to dissolve in Al. {yields} Large ternary dopants can reduce Sn's solubility in Al if they form compounds with Sn. - Abstract: This work summarizes the experimental literature to date on Al-alloy sacrificial anodes and shows that the presence of Sn as an alloying element in solid solution form consistently debases the alloy corrosion potential. This study then assesses the lattice expander theory, which states that lattice-expanding dopants can be used to increase Sn solubility in Al and thereby reduce passivation. The thermodynamic effects on Sn solubility of lattice expanders (Ga, Mg, Zr, In and Bi) are predicted with ab-initio methods. Our results support lattice expander theory although we demonstrate that Sn solubility can decrease by alloying with even large dopants if they form compounds with Sn.

  20. Ab initio modeling of the optical properties in organometallic halide perovskites for photovoltaic applications

    Science.gov (United States)

    Neukirch, Amanda; Nei, Wanyi; Pedesseau, Laurent; Even, Jacky; Katan, Claudine; Mohite, Aditya; Tretiak, Segrei

    2015-03-01

    The need for an inexpensive, clean, and plentiful source of energy has generated large amounts of research in an assortment of solution processed organic and hybrid organic-inorganic solar cells. A relative newcomer to the field of solution processed photovoltaics is the lead halide perovskite solar cell. In the past 5 years, the efficiencies of devices made from this material have increased from 3.5% to nearly 20%. Despite the rapid development of organic-inorganic perovskite solar cells, a thorough understanding of the fundamental photophysical processes driving the high performance of these devices is not well understood. I am using state-of-the-art ab initio computational techniques in order to characterize the properties at the interface of perovskite devices in order to aide in materials design and device engineering. I will present an in-depth analysis of the electronic and optical properties of bulk and surface states of pure and mixed halide systems. The high-level static quantum mechanical calculations, including spin-orbit-coupling and the many body GW approach, identify the key electronic states involved in photoinduced dynamics. This knowledge provides important information on how the optical properties change with variations to the system. Supported by the DOE, the LANL LDRD program XW11, and CNLS.

  1. Fractal model for evaluating heat transfer of high temperature porous corundum shell in vacuum investment casting

    Directory of Open Access Journals (Sweden)

    WAN Xin

    2006-02-01

    Full Text Available Under vacuum, heat transfer in porous corundum shell of investment casting depends on the characteristics of the solid materials and the spatial arrangement of solids and pores. In this study, we present a modified fractal approach to model the pore structure of corundum shell and to describe its influence on the thermal conductivity. We assumed that there is no heat convection in the shell. A sectioned view of porous corundum shell was studied and used to describe the geometric structure and to calculate the fractal dimension d. Based on the fractal dimension d, we obtained the relationship between volumetric solid content and pore arrangement in different measure scales. A heat transfer model was thus established using a network of resistors in which we applied an equivalent approach to calculate the effective thermal conductivity of real porous corundum shell that include the effects of heat conduction and heat radiation of solid. From the obtained results we discuss these effects on the effective thermal conductivity including the scale of measurement, the structure of pore and the temperature. At last these results were compared with other empirical model, which computed by assuming even porosity in which effect of pore structure was not being considered. Though the thermal conductivity calculated essentially in agreement with that obtained from empirical model, model used in this study is more close to the real heat transfer process.

  2. Partial Conservation Law in a Schematic Single j Shell Model

    CERN Document Server

    Pereira, Wesley; Zamick, Larry; Escuderos, Alberto; Neergård, Kai

    2016-01-01

    We report the discovery of a partial conservation law obeyed by a schematic Hamiltonian of two protons and two neutrons in a j shell. In our Hamiltonian the interaction matrix element of two nucleons with combined angular momentum J is linear in J for even J and constant for odd J. It turns out that in some stationary states the sum J_p + J_n of the angular momenta J_p and J_n of the proton and neutron pairs is conserved. The energies of these states are given by a linear function of J_p + J_n. The systematics of their occurrence is described and explained.

  3. Nonclassical models of the theory of plates and shells

    Science.gov (United States)

    Annin, B. D.; Volchkov, Yu. M.

    2016-09-01

    Publications dealing with the study of methods of reducing a three-dimensional problem of the elasticity theory to a two-dimensional problem of the theory of plates and shells are reviewed. Two approaches are considered: the use of kinematic and force hypotheses and expansion of solutions of the three-dimensional elasticity theory in terms of the complete system of functions. Papers where a three-dimensional problem is reduced to a two-dimensional problem with the use of several approximations of each sought function (stresses and displacements) by segments of Legendre polynomials are also reviewed.

  4. MODELING OF NONLINEAR DEFORMATION AND BUCKLING OF ELASTIC INHOMOGENEOUS SHELLS

    Directory of Open Access Journals (Sweden)

    Bazhenov V.A.

    2014-06-01

    Full Text Available The paper outlines the fundamentals of the method of solving static problems of geometrically nonlinear deformation, buckling, and postbuckling behavior of thin thermoelastic inhomogeneous shells with complex-shaped mid-surface, geometrical features throughout the thickness, and multilayer structure under complex thermomechanical loading. The method is based on the geometrically nonlinear equations of three-dimensional thermoelasticity and the moment finiteelement scheme. The method is justified numerically. Comparing solutions with those obtained by other authors and by software LIRA and SCAD is conducted.

  5. Mixed isoparametric finite element models of laminated composite shells

    Science.gov (United States)

    Noor, A. K.; Andersen, C. M.

    1977-01-01

    Mixed shear-flexible isoparametric elements are presented for the stress and free vibration analysis of laminated composite shallow shells. Both triangular and quadrilateral elements are considered. The 'generalized' element stiffness, consistent mass, and consistent load coefficients are obtained by using a modified form of the Hellinger-Reissner mixed variational principle. Group-theoretic techniques are used in conjunction with computerized symbolic integration to obtain analytic expressions for the stiffness, mass and load coefficients. A procedure is outlined for efficiently handling the resulting system of algebraic equations. The accuracy of the mixed isoparametric elements developed is demonstrated by means of numerical examples, and their advantages over commonly used displacement elements are discussed.

  6. 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

  7. Finite Element Modeling of a Fluid Filled Cylindrical Shell with Active Constrained Layer Damping

    Institute of Scientific and Technical Information of China (English)

    ZHANG Yi; ZHANG Zhi-yi; TONG Zong-peng; HUA Hong-xing

    2005-01-01

    On the basis of the piezoelectric theory, Mindlin plate theory, viscoelastic theory and ideal fluid equa tion, the finite element modeling of a fluid-filled cylindrical shell with active constrained layer damping (ACLD) was discussed. Energy methods and Lagrange's equation were used to obtain dynamic equations of the cylindrical shell with ACLD treatments, which was modeled as well with the finite element method. The GHM (Golla-Hughes-McTavish) method was applied to model the frequency dependent damping of viscoelastic material. Ideal and incompressible fluid was considered to establish the dynamic equations of the fluid-filled cylindrical shell with ACLD treatments, Numerical results obtained from the finite element analysis were compared with those from an experiment. The comparison shows that the proposed modeling method is accurate and reliable.

  8. A-dependence of the Spectra of the F Isotopes from ab initio Calculations

    Science.gov (United States)

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

    2016-03-01

    Using a succession of Okubo-Lee-Suzuki transformations within the No Core Shell Model (NCSM) formalism, we derive an ab initio, non-perturbative procedure for calculating the input for standard shell-model (SSM) calculations within one major shell. We have used this approach for calculating the spectra of the F isotopes from A=18 to A=25, so as to study the A-dependence of the results. In particular, we are interested in seeing if the theoretical input is weak enough, so that a single set of two-body effective interactions can be used for all of the F isotopes investigated. We will present results from SSM calculations based on input obtained with the JISP16 nucleon-nucleon interaction in an initial 4 ℏΩ NCSM basis space. This work supported in part by TUBITAK-BIDEB, the US DOE, the US NSF, NERSC, and the Russian Ministry of Education and Science.

  9. On the vibration of double-walled carbon nanotubes using molecular structural and cylindrical shell models

    Science.gov (United States)

    Ansari, R.; Rouhi, S.; Aryayi, M.

    2016-01-01

    The vibrational behavior of double-walled carbon nanotubes is studied by the use of the molecular structural and cylindrical shell models. The spring elements are employed to model the van der Waals interaction. The effects of different parameters such as geometry, chirality, atomic structure and end constraint on the vibration of nanotubes are investigated. Besides, the results of two aforementioned approaches are compared. It is indicated that by increasing the nanotube side length and radius, the computationally efficient cylindrical shell model gives rational results.

  10. Neutrinoless Double Beta Nuclear Matrix Elements Around Mass 80 in the Nuclear Shell Model

    Science.gov (United States)

    Yoshinaga, Naotaka; Higashiyama, Koji; Taguchi, Daisuke; Teruya, Eri

    The observation of the neutrinoless double-beta decay can determine whether the neutrino is a Majorana particle or not. In its theoretical nuclear side it is particularly important to estimate three types of nuclear matrix elements, namely, Fermi (F), Gamow-Teller (GT), and tensor (T) types matrix elements. The shell model calculations and also the pair-truncated shell model calculations are carried out to check the model dependence on nuclear matrix elements. In this work the neutrinoless double-beta decay for mass A = 82 nuclei is studied. It is found that the matrix elements are quite sensitive to the ground state wavefunctions.

  11. The fundamental solution for a consistent complex model of the shallow shell equations

    Directory of Open Access Journals (Sweden)

    Matthew P. Coleman

    1999-09-01

    Full Text Available The calculation of the Fourier transforms of the fundamental solution in shallow shell theory ostensibly was accomplished by J. L. Sanders [J. Appl. Mech. 37 (1970, 361-366]. However, as is shown in detail in this paper, the complex model used by Sanders is, in fact, inconsistent. This paper provides a consistent version of Sanders's complex model, along with the Fourier transforms of the fundamental solution for this corrected model. The inverse Fourier transforms are then calculated for the particular cases of the shallow spherical and circular cylindrical shells, and the results of the latter are seen to be in agreement with results appearing elsewhere in the literature.

  12. Shear-flexible finite-element models of laminated composite plates and shells

    Science.gov (United States)

    Noor, A. K.; Mathers, M. D.

    1975-01-01

    Several finite-element models are applied to the linear static, stability, and vibration analysis of laminated composite plates and shells. The study is based on linear shallow-shell theory, with the effects of shear deformation, anisotropic material behavior, and bending-extensional coupling included. Both stiffness (displacement) and mixed finite-element models are considered. Discussion is focused on the effects of shear deformation and anisotropic material behavior on the accuracy and convergence of different finite-element models. Numerical studies are presented which show the effects of increasing the order of the approximating polynomials, adding internal degrees of freedom, and using derivatives of generalized displacements as nodal parameters.

  13. Mapping the Two-Component Atomic Fermi Gas to the Nuclear Shell-Model

    DEFF Research Database (Denmark)

    Özen, C.; Zinner, Nikolaj Thomas

    2014-01-01

    of the external potential becomes important. A system of two-species fermionic cold atoms with an attractive zero-range interaction is analogous to a simple model of nucleus in which neutrons and protons interact only through a residual pairing interaction. In this article, we discuss how the problem of a two......-component atomic fermi gas in a tight external trap can be mapped to the nuclear shell model so that readily available many-body techniques in nuclear physics, such as the Shell Model Monte Carlo (SMMC) method, can be directly applied to the study of these systems. We demonstrate an application of the SMMC method...

  14. Comparison of multi-ħω shell-model results with MCAS

    Directory of Open Access Journals (Sweden)

    Svenne J. P.

    2014-03-01

    Full Text Available A multi-channel algebraic scattering (MCAS method has been used to obtain spectra of a number of light-mass nuclei, which are treated as a two-cluster system, here specifically a nucleon plus nucleus. To date, collective models have been used to specify the interactions between the nucleon and low-lying states of the nucleus that form the compound. For the case of the carbon isotopes, these studies have been complemented by sufficiently complex and complete shell-model calculations. Comparisons with the multi-ħω shell-model results provide new insights into the validity of those from MCAS.

  15. Models of spherical shells as sources of Majumdar-Papapetrou type spacetimes

    CERN Document Server

    García-Reyes, Gonzalo

    2016-01-01

    By starting with a seed Newtonian potential-density pair we construct relativistic thick spherical shell models for a Majumdar-Papapetrou type conformastatic spacetime. As simple example, we considerer a family of Plummer type relativistic spherical shells. These objects are then used to model a system composite by a dust disk and a halo of matter. We study the equatorial circular motion of test particles around the structures. Also the stability of the orbits is analyzed for radial perturbation using an extension of the Rayleigh criterion. The models considered satisfying all the energy conditions.

  16. A double-step truncation procedure for large-scale shell-model calculations

    CERN Document Server

    Coraggio, L; Itaco, N

    2016-01-01

    We present a procedure that is helpful to reduce the computational complexity of large-scale shell-model calculations, by preserving as much as possible the role of the rejected degrees of freedom in an effective approach. Our truncation is driven first by the analysis of the effective single-particle energies of the original large-scale shell-model hamiltonian, so to locate the relevant degrees of freedom to describe a class of isotopes or isotones, namely the single-particle orbitals that will constitute a new truncated model space. The second step is to perform an unitary transformation of the original hamiltonian from its model space into the truncated one. This transformation generates a new shell-model hamiltonian, defined in a smaller model space, that retains effectively the role of the excluded single-particle orbitals. As an application of this procedure, we have chosen a realistic shell-model hamiltonian defined in a large model space, set up by seven and five proton and neutron single-particle orb...

  17. Modeling of the growth of GaAs–AlGaAs core–shell nanowires

    Science.gov (United States)

    Voorhees, Peter W; Davis, Stephen H

    2017-01-01

    Heterostructured GaAs–AlGaAs core–shell nanowires with have attracted much attention because of their significant advantages and great potential for creating high performance nanophotonics and nanoelectronics. The spontaneous formation of Al-rich stripes along certain crystallographic directions and quantum dots near the apexes of the shell are observed in AlGaAs shells. Controlling the formation of these core–shell heterostructures remains challenging. A two-dimensional model valid on the wire cross section, that accounts for capillarity in the faceted surface limit and deposition has been developed for the evolution of the shell morphology and concentration in AlxGa1− xAs alloys. The model includes a completely faceted shell–vapor interface. The objective is to understand the mechanisms of the formation of the radial heterostructures (Al-rich stripes and Al-poor quantum dots) in the nanowire shell. There are two issues that need to be understood. One is the mechanism responsible for the morphological evolution of the shells. Analysis and simulation results suggest that deposition introduces facets not present on the equilibrium Wulff shapes. A balance between diffusion and deposition yields the small facets with sizes varying slowly over time, which yield stripe structures, whereas deposition-dominated growth can lead to quantum-dot structures observed in experiments. There is no self-limiting facet size in this case. The other issue is the mechanism responsible for the segregation of Al atoms in the shells. It is found that the mobility difference of the atoms on the {112} and {110} facets together determine the non-uniform concentration of the atoms in the shell. In particular, even though the mobility of Al on {110} facets is smaller than that of Ga, Al-rich stripes are predicted to form along the {112} facets when the difference of the mobilities of Al and Ga atoms is sufficiently large on {112} facets. As the size of the shell increases, deposition

  18. Stability of core-shell nanowires in selected model solutions

    Science.gov (United States)

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

    2015-03-01

    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.

  19. 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....

  20. Nuclear Level Density of ${}^{161}$Dy in the Shell Model Monte Carlo Method

    CERN Document Server

    Özen, Cem; Nakada, Hitoshi

    2012-01-01

    We extend the shell-model Monte Carlo applications to the rare-earth region to include the odd-even nucleus ${}^{161}$Dy. The projection on an odd number of particles leads to a sign problem at low temperatures making it impractical to extract the ground-state energy in direct calculations. We use level counting data at low energies and neutron resonance data to extract the shell model ground-state energy to good precision. We then calculate the level density of ${}^{161}$Dy and find it in very good agreement with the level density extracted from experimental data.

  1. 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.

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

    Science.gov (United States)

    Tolokh, Igor S.; Drozdetski, Aleksander V.; Pollack, Lois; Baker, Nathan A.; Onufriev, Alexey V.

    2016-04-01

    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 "ion binding

  3. 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

  4. 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.

  5. Ab initio nuclear structure and reactions with chiral three-body forces

    Energy Technology Data Exchange (ETDEWEB)

    Langhammer, Joachim; Roth, Robert; Calci, Angelo [Institut fuer Kernphysik - Theoriezentrum, TU Darmstadt (Germany); Navratil, Petr [TRIUMF, Vancouver (Canada)

    2014-07-01

    One major ambition of ab initio nuclear theory is the description of nuclear-structure and reaction observables on equal footing. This is accomplished by combining the no-core shell model (NCSM) with the resonating-group method (RGM) to a unified ab initio approach to bound and continuum states, which is developed further to the no-core shell model with continuum (NCSMC). We present the formal developments to include three-nucleon interactions in both the NCSM/RGM and NCSMC formalism. This provides the possibility to assess the predictive power of chiral two- and three-nucleon forces in the variety of scattering observables. We study three-nucleon force effects on phase-shifts, cross sections and analyzing powers in first ab-initio studies of nucleon-{sup 4}He scattering with chiral two- and three-nucleon forces. Finally, we focus on heavier target nuclei using the NCSMC, e.g., in neutron-{sup 8}Be scattering and study the impact of the continuum on the spectrum of {sup 9}Be.

  6. Ab initio many-body calculations of the 4He photo-absorption cross section

    CERN Document Server

    Schuster, Micah D; Johnson, Calvin W; Jurgenson, Eric D; Navratil, Petr

    2013-01-01

    A major goal of nuclear theory is to make quantitative calculations of low-energy nuclear observables starting from microscopic internucleon forces. Computationally, this is complicated by the large model spaces needed to reach convergence in many-body approaches, such as the no-core shell model (NCSM). In recent years, the similarity renormalization group (SRG) has provided a powerful and versatile means to soften interactions for ab initio structure calculations, thus leading to convergence within smaller model spaces. Here we compute the 4He total photo absorption cross section and study, for the first time, the consistency of the SRG approach in a continuum observable.

  7. 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

  8. 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.

  9. ANALYSES ON NONLINEAR COUPLING OF MAGNETO-THERMO-ELASTICITY OF FERROMAGNETIC THIN SHELL-Ⅱ: FINITE ELEMENT MODELING AND APPLICATION

    Institute of Scientific and Technical Information of China (English)

    Xingzhe Wang; Xiaojing Zheng

    2009-01-01

    Based on the generalized variational principle of magneto-thermo-elasticity of a ferromagnetic thin shell established (see, Analyses on nonlinear coupling of magneto-thermo-elasticity of ferromagnetic thin shell-Ⅰ), the present paper developed a finite element modeling for the mechanical-magneto-thermal multi-field coupling of a ferromagnetic thin shell. The numerical modeling composes of finite element equations for three sub-systems of magnetic, thermal and deformation fields, as well as iterative methods for nonlinearities of the geometrical large-deflection and the multi-field coupling of the ferromagnetic shell. As examples, the numerical simulations on magneto-elastic behaviors of a ferromagnetic cylindrical shell in an applied magnetic field, and magneto-thermo-elastic behaviors of the shell in applied magnetic and thermal fields are carried out. The results are in good agreement with the experimental ones.

  10. 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.

  11. Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO.

    Science.gov (United States)

    Misawa, Takahiro; Imada, Masatoshi

    2014-12-22

    Two families of high-temperature superconductors whose critical temperatures are higher than 50 K are known. One are the copper oxides and the other are the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher T(c) superconductors. However, studies on mechanisms for the iron family based on first principles calculations are few. Here we first show that superconductivity emerges in the state-of-the-art numerical calculations for an ab initio multi-orbital model of an electron-doped iron-based superconductor LaFeAsO, in accordance with experimental observations. Then the mechanism of the superconductivity is identified as enhanced uniform density fluctuations by one-to-one correspondence with the instability towards inhomogeneity driven by first-order antiferromagnetic and nematic transitions. Despite many differences, certain common features with the copper oxides are also discovered in terms of the underlying orbital-selective Mottness found in the iron family.

  12. Generalized Kolbenstvedt model for electron impact ionization of K-, L- and M-shell atoms

    Energy Technology Data Exchange (ETDEWEB)

    Haque, A.K.F.; Uddin, M.A.; Patoary, M.A.R.; Basak, A.K. [Rajshahi Univ., Dept. of Physics (Bangladesh); Talukder, M.R. [Rajshahi Univ., Dept. of Applied Physics and Electronic Engineering (Bangladesh); Saha, B.C. [Florida A and M Univ., Dept. of Physics (United States); Karim, K.R. [Illinois State Univ., Dept. of Physics, IL (United States); Malik, F.B. [Southern Illinois Univ., Dept. of Physics, IL (United States); Washington Univ., St. Louis, Dept. of Physics, MO (United States)

    2007-05-15

    The recently modified Kolbenstvedt (MKLV) model, developed for electron impact ionization of the K-shell atomic targets, has been extended to generalize its two parameters in terms of the electronic orbitals nl. The generalized MKLV (GKLV) with two sets of the species independent parameters for the same nl, one set for the ionization of inner orbits and another for the outermost orbit, is found profoundly successful in accounting for the electron impact ionization cross section data of the K, L and M-shell neutral atoms with atomic numbers Z = 1-92 for the incident energies up to 1000 MeV in a consistent manner. (authors)

  13. Modelling and Dynamic Response of Steel Reticulated Shell under Blast Loading

    Directory of Open Access Journals (Sweden)

    Ximei Zhai

    2013-01-01

    Full Text Available Explicit finite element programme LS-DYNA was used to simulate a long-span steel reticulated shell under blast loading to investigate the structural dynamic responses in this paper. The elaborate finite element model of the Kiewitt-8 single-layer reticulated shell with span of 40 m subjected to central blast loading was established and all the process from the detonation of the explosive charge to the demolition, including the propagation of the blast wave and its interaction with structure was reproduced. The peak overpressure from the numerical analysis was compared with empirical formulas to verify the credibility and applicability of numerical simulation for blast loading. The dynamic responses of the structure under blast loading with different TNT equivalent weights of explosive and rise-span ratios were obtained. In addition, the response types of Kiewitt-8 single-layer reticulated shell subjected to central explosive blast loading were defined.

  14. A viscoplastic model of expanding cylindrical shells subject to internal explosive detonations

    Energy Technology Data Exchange (ETDEWEB)

    Martineau, R.L.; Anderson, C.A. [Los Alamos National Lab., NM (United States); Smith, F.W. [Colorado State Univ., Fort Collins, CO (United States)

    1998-12-31

    Thin cylindrical shells subjected to internal explosive detonations expand outwardly at strain-rates on the order 10{sup 4} s{sup {minus}1}. At approximately 150% strain, multiple plastic instabilities appear on the surface of these shells in a quasi-periodic pattern. These instabilities continue to develop into bands of localized shear and eventually form cracks that progress in a way that causes the shell to break into fragments. The entire process takes less than 100 microseconds from detonation to complete fragmentation. Modeling this high strain-rate expansion and generation of instabilities prior to fragmentation is the primary focus of this paper. Applications for this research include hypervelocity accelerators, flux compression generators, and explosive containment vessels for terrorist threats and power plants.

  15. Large-scale shell-model study of the Sn isotopes

    Directory of Open Access Journals (Sweden)

    Osnes Eivind

    2015-01-01

    Full Text Available We summarize the results of an extensive study of the structure of the Sn isotopes using a large shell-model space and effective interactions evaluated from realistic two-nucleon potentials. For a fuller account, see ref. [1].

  16. 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...

  17. An application of the 3-dimensional q-deformed harmonic oscillator to the nuclear shell model

    CERN Document Server

    Raychev, P P; Lo-Iudice, N; Terziev, P A

    1998-01-01

    An analysis of the construction of a q-deformed version of the 3-dimensional harmonic oscillator, which is based on the application of q-deformed algebras, is presented. The results together with their applicability to the shell model are compared with the predictions of the modified harmonic oscillator.

  18. How the viscous subrange determines inertial range properties in turbulence shell models

    NARCIS (Netherlands)

    Schoerghofer, N.; Kadanoff, L.; Lohse, D.

    1995-01-01

    We calculate static solutions of the `GOY¿ shell model of turbulence and do a linear stability analysis. The asymptotic limit of large Reynolds numbers is analyzed. A phase diagram is presented which shows the range of stability of the static solution. We see an unexpected oscillatory dependence of

  19. Nonlocal shear deformable shell model for bending buckling of microtubules embedded in an elastic medium

    Energy Technology Data Exchange (ETDEWEB)

    Shen Huishen, E-mail: hsshen@mail.sjtu.edu.c [Department of Engineering Mechanics, Shanghai Jiao Tong University, Shanghai 200030 (China); State Key Laboratory of Ocean Engineering, Shanghai Jiao Tong University, Shanghai 200030 (China)

    2010-08-30

    A nonlocal shear deformable shell model is developed for buckling of microtubules embedded in an elastic matrix of cytoplasm under bending in thermal environments. The results reveal that the lateral constraint has a significant effect on the buckling moments of a microtubule when the foundation stiffness is sufficiently large.

  20. Shell model study of $^{40}$Ca muon capture and the $(0^+, 0)

    CERN Document Server

    Gorringe, T P

    2006-01-01

    We report results from shell model studies of muon capture on $^{40}$Ca to low-lying levels of $^{40}$K. We discuss the comparison between calculated capture rates, measured capture rates and analogous transitions in ($e$,$e^{\\prime}$) scattering in terms of the particle-hole structure of the $^{40}$Ca-$^{40}$K nuclei. We highlight the $^{40}$Ca$(0^+, 0)

  1. Non-perturbative model for the half-off-shell $gamma N N$ vertex

    NARCIS (Netherlands)

    Kondratyuk, S.; Scholten, O.

    1999-01-01

    Submitted to: Phys. Rev. C Abstract: Form factors in the nucleon-photon vertex with one off-shell nucleon are calculated by dressing the vertex with pion loops up to infinite order. Cutting rules and dispersion relations are implemented in the model. Using the prescription of minimal substitution we

  2. Application of Nonlocal Elasticity Shell Model for Axial Buckling of Single-Walled Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Farzad Khademolhosseini

    2009-10-01

    Full Text Available Recently, nano devices have been developed which use Carbon Nanotubes (CNTs as structural elements. To define the range of applicability of CNTs in such devices, it is important to investigate failure modes such as the axial buckling limit. Classical continuum models are inaccurate as they are unable to account for the size-effects in such devices. In this work, a modified nonlocal continuum shell model for the axial buckling of CNTs is proposed and compared with a nonlocal model for torsional buckling. This is done through modifying classical continuum models by incorporating basic concepts from nonlocal elasticity. Furthermore, molecular dynamics (MD simulations are performed on a range of nanotubes with different diameters. Compared to classical models, the modified nonlocal models provide a much better fit to MD simulation results. Using MD simulation results for axial buckling, values of the nonlocal constant and shell thickness are calculated.

  3. Laboratory Measurement and Theoretical Modeling of K-shell X-ray Lines from Inner-shell Excited and Ionized Ions of Oxygen

    Energy Technology Data Exchange (ETDEWEB)

    Gu, M; Schmidt, M; Beiersdorfer, P; Chen, H; Thorn, D B; Tr?bert, E; Behar, E; Kahn, S M

    2005-02-05

    We present high resolution laboratory spectra of K-shell X-ray lines from inner-shell excited and ionized ions of oxygen, obtained with a reflection grating spectrometer on the electron beam ion trap (EBIT-I) at the Lawrence Livermore National Laboratory. Only with a multi-ion model including all major atomic collisional and radiative processes, are we able to identify the observed K-shell transitions of oxygen ions from O III to O VI. The wavelengths and associated errors for some of the strongest transitions are given, taking into account both the experimental and modeling uncertainties. The present data should be useful in identifying the absorption features present in astrophysical sources, such as active galactic nuclei and X-ray binaries. They are also useful in providing benchmarks for the testing of theoretical atomic structure calculations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lee, T.S.H.; Wiringa, R.B. (eds.)

    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 {sup 149}Gd and {sup 159}Ho; saturating interactions in {sup 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 {sup 41}Sc(I{sup {pi}}=7/2{sup {minus}}); the new magic nucleus {sup 96}Zr; comparing several boson mappings with the shell model; high spin band structures in {sup 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.

  5. The fundamental solution for a consistent complex model of the shallow shell equations

    OpenAIRE

    Matthew P. Coleman

    1999-01-01

    The calculation of the Fourier transforms of the fundamental solution in shallow shell theory ostensibly was accomplished by J. L. Sanders [J. Appl. Mech. 37 (1970), 361-366]. However, as is shown in detail in this paper, the complex model used by Sanders is, in fact, inconsistent. This paper provides a consistent version of Sanders's complex model, along with the Fourier transforms of the fundamental solution for this corrected model. The inverse Fourier transforms are then calculated for th...

  6. FINITE ELEMENT FOR STRESS-STRAIN STATE MODELING OF TWO-LAYERED AXIALLY SYMMETRIC SHELLS

    Directory of Open Access Journals (Sweden)

    K. S. Kurochka

    2015-07-01

    Full Text Available Subject of Research. Computation of composite material designs requires application of numerical methods. The finiteelement method usage is connected with surface approximation problems. Application of volumetric and laminar elements leads to systems with large sizes and a great amount of computation. The objective of this paper is to present an equivalent two-layer mathematical model for evaluation of displacements and stresses of cross-ply laminated cone shells subjected to uniformly distributed load. An axially symmetric element for shell problems is described. Method. Axially symmetric finite element is proposed to be applied in calculations with use of correlation for the inner work of each layer separately. It gives the possibility to take into account geometric and physical nonlinearities and non-uniformity in the layers of the shell. Discrete mathematical model is created on the base of the finite-element method with the use of possible motions principle and Kirchhoff–Love assumptions. Hermite element is chosen as a finite one. Cone shell deflection is considered as the quantity sought for. Main Results. One-layered and two-layered cone shells have been considered for proposed mathematical model verification with known analytical and numerical analytical solutions, respectively. The axial displacements of the two-layered cone are measured with an error not exceeding 5.4 % for the number of finite elements equal to 30. The proposed mathematical model requires fewer nodes to define the finite element meshing of the system and much less computation time. Thereby time for finding solution decreases considerably. Practical Relevance. Proposed model is applicable for computation of multilayered designs under axially symmetric loads: composite high-pressure bottles, cylinder shaped fiberglass pipes, reservoirs for explosives and flammable materials, oil and gas storage tanks.

  7. Drug release profile in core-shell nanofibrous structures: a study on Peppas equation and artificial neural network modeling.

    Science.gov (United States)

    Maleki, Mahboubeh; Amani-Tehran, Mohammad; Latifi, Masoud; Mathur, Sanjay

    2014-01-01

    Release profile of drug constituent encapsulated in electrospun core-shell nanofibrous mats was modeled by Peppas equation and artificial neural network. Core-shell fibers were fabricated by co-axial electrospinning process using tetracycline hydrochloride (TCH) as the core and poly(l-lactide-co-glycolide) (PLGA) or polycaprolactone (PCL) as the shell materials. The density and hydrophilicity of the shell polymers, feed rates and concentrations of core and shell phases, the contribution of TCH in core material and electrical field were the parameters fed to the perceptron network to predict Peppas constants in order to derive release pattern. This study demonstrated the viability of the prediction tool in determining drug release profile of electrospun core-shell nanofibrous scaffolds.

  8. Numerical modeling of nonlinear deformation and buckling of composite plate-shell structures under pulsed loading

    Science.gov (United States)

    Abrosimov, N. A.

    1999-11-01

    Nonlinear three-dimensional problems of dynamic deformation, buckling, and posteritical behavior of composite shell structures under pulsed loads are analyzed. The structure is assumed to be made of rigidly joined plates and shells of revolution along the lines coinciding with the coordinate directions of the joined elements. Individual structural elements can be made of both composite and conventional isotropic materials. The kinematic model of deformation of the structural elements is based on Timoshenko-type hypotheses. This approach is oriented to the calculation of nonstationary deformation processes in composite structures under small deformations but large displacements and rotation angles, and is implemented in the context of a simplified version of the geometrically nonlinear theory of shells. The physical relations in the composite structural elements are based on the theory of effective moduli for individual layers or for the package as a whole, whereas in the metallic elements this is done in the framework of the theory of plastic flow. The equations of motion of a composite shell structure are derived based on the principle of virtual displacements with some additional conditions allowing for the joint operation of structural elements. To solve the initial boundary-value problem formulated, an efficient numerical method is developed based on the finite-difference discretization of variational equations of motion in space variables and an explicit second-order time-integration scheme. The permissible time-integration step is determined using Neumann's spectral criterion. The above method is especially efficient in calculating thin-walled shells, as well as in the case of local loads acting on the structural element, when the discretization grid has to be condensed in the zones of rapidly changing solutions in space variables. The results of analyzing the nonstationary deformation processes and critical loads are presented for composite and isotropic

  9. Multiple integral formulae for the scalar product of on-shell and off-shell Bethe vectors in SU(3)-invariant models

    CERN Document Server

    Wheeler, M

    2013-01-01

    We study the scalar product S_{l,m} between an on-shell and an off-shell Bethe state in models with SU(3)-invariance, where l and m denote the cardinalities of the two sets of Bethe roots. We construct recursion relations relating S_{l,m} to scalar products of smaller dimension, namely S_{l-1,m} and S_{l,m-1}. Solving these recursion relations we obtain new multiple integral expressions for S_{l,m}, whose integrands are (l+m) \\times (l+m) determinants, and closely related to the Slavnov determinant expression for the SU(2) scalar product.

  10. Collectivity in Heavy Nuclei in the Shell Model Monte Carlo Approach

    CERN Document Server

    Özen, C; Nakada, H

    2013-01-01

    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 tran...

  11. The Density Matrix Renormalization Group Method and Large-Scale Nuclear Shell-Model Calculations

    CERN Document Server

    Dimitrova, S S; Pittel, S; Stoitsov, M V

    2002-01-01

    The particle-hole Density Matrix Renormalization Group (p-h DMRG) method is discussed as a possible new approach to large-scale nuclear shell-model calculations. Following a general description of the method, we apply it to a class of problems involving many identical nucleons constrained to move in a single large j-shell and to interact via a pairing plus quadrupole interaction. A single-particle term that splits the shell into degenerate doublets is included so as to accommodate the physics of a Fermi surface in the problem. We apply the p-h DMRG method to this test problem for two $j$ values, one for which the shell model can be solved exactly and one for which the size of the hamiltonian is much too large for exact treatment. In the former case, the method is able to reproduce the exact results for the ground state energy, the energies of low-lying excited states, and other observables with extreme precision. In the latter case, the results exhibit rapid exponential convergence, suggesting the great promi...

  12. Phenylalanine ab initio models for the simulation of skin natural moisturizing factor

    Science.gov (United States)

    Carvalho, B. G.; Raniero, L. J.; Martin, A. A.; Favero, P. P.

    2013-04-01

    In this study, we evaluated models that can be used to simulate amino acids in biological environments via density functional theory (DFT). The goal was to obtain realistic representations that combine computational economy and result quality when compared to experimental data. We increased the complexity of the models by using a model of an amino acid in a vacuum, followed by a water-solvated amino acid model. To consider pH variation, we simulated zwitterionic and nonionic amino acid configurations. The amino acid chosen for testing was phenylalanine, an aromatic amino acid present in high concentrations in the natural moisturizing factor of skin that plays a fundamental role in ultraviolet protection and vitiligo disease. To validate the models, vibrational modes and electronic properties were calculated and compared to experimental results.

  13. {\\it Ab initio} nuclear structure - the large sparse matrix eigenvalue problem

    CERN Document Server

    Vary, James P; 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 {\\it ab initio} methods have now emerged that provide nearly exact solutions for some nuclear properties. The {\\it 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 t...

  14. Triaxial projected shell model study of chiral rotation in odd-odd nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Bhat, G.H. [Department of Physics, University of Kashmir, Srinagar, 190 006 (India); Sheikh, J.A. [Department of Physics, University of Kashmir, Srinagar, 190 006 (India); Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Palit, R., E-mail: palit@tifr.res.in [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Colaba, Mumbai, 400 005 (India)

    2012-01-20

    Chiral rotation observed in {sup 128}Cs is studied using the newly developed microscopic triaxial projected shell model (TPSM) approach. The observed energy levels and the electromagnetic transition probabilities of the nearly degenerate chiral dipole bands in this isotope are well reproduced by the present model. This demonstrates the broad applicability of the TPSM approach, based on a schematic interaction and angular-momentum projection technique, to explain a variety of low- and high-spin phenomena in triaxial rotating nuclei.

  15. Nuclear Chaotic Behavior in a Two-j Shell Coupled with a Rotor Model

    Institute of Scientific and Technical Information of China (English)

    GUO Lu; ZHOU XianRong; MENG Jie; ZHAO EnGuang

    2002-01-01

    The chaotic properties for six particles interacting by a monopolc pairing force in a two-.j stiell modelcoupled with a deformed core are studied in the frame of particle-rotor model. The nearest-neighbor distribution ofenergy levels and spectral rigidity in the two-j shell arc compared with those in the single-j case. The result, s show thatthe system is more regular in the two-j model than that in the single-j case.

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

    Science.gov (United States)

    Teruya, E.; Yoshinaga, N.; Higashiyama, K.

    2014-03-01

    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.

  17. General transformation of α cluster model wave function to jj-coupling shell model in various 4N nuclei

    Science.gov (United States)

    Itagaki, N.; Matsuno, H.; Suhara, T.

    2016-09-01

    The antisymmetrized quasi-cluster model (AQCM) is a method to describe transitions from the α cluster wave functions to jj-coupling shell model wave functions. In this model, the cluster-shell transition is characterized by only two parameters: R representing the distance between α clusters and Λ describing the breaking of α clusters. The contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α cluster model wave function. In this article we show the generality of AQCM by extending the application to heavier regions: various 4N nuclei from 4He to 100Sn. The characteristic magic numbers of the jj-coupling shell model, 28 and 50, are described starting with the α cluster model. The competition of two different configurations is discussed in 20Ne (16O + one quasi-cluster and 12C + two quasi-clusters) and 28Si (pentagon shape of five quasi-clusters and 12C + 16O). Also, we compare the energy curves for the α + 40Ca cluster configuration calculated with and without the α breaking effect in 44Ti.

  18. Application of the Sea-Level Affecting Marshes Model (SLAMM 5.0) to Shell Keys National Wildlife Refuge

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This Sea-Level Affecting Marshes Model (SLAMM) report presents a model for projecting the effects of sea-level rise on coastal marshes and related habitats on Shell...

  19. Core/shell CdS/ZnS nanoparticles: Molecular modelling and characterization by photocatalytic decomposition of Methylene Blue

    Science.gov (United States)

    Praus, Petr; Svoboda, Ladislav; Tokarský, Jonáš; Hospodková, Alice; Klemm, Volker

    2014-02-01

    Core/shell CdS/ZnS nanoparticles were modelled in the Material Studio environment and synthesized by one-pot procedure. The core CdS radius size and thickness of the ZnS shell composed of 1-3 ZnS monolayers were predicted from the molecular models. From UV-vis absorption spectra of the CdS/ZnS colloid dispersions transition energies of CdS and ZnS nanostructures were calculated. They indicated penetration of electrons and holes from the CdS core into the ZnS shell and relaxation strain in the ZnS shell structure. The transitions energies were used for calculation of the CdS core radius by the Schrödinger equation. Both the relaxation strain in ZnS shells and the size of the CdS core radius were predicted by the molecular modelling. The ZnS shell thickness and a degree of the CdS core coverage were characterized by the photocatalytic decomposition of Methylene Blue (MB) using CdS/ZnS nanoparticles as photocatalysts. The observed kinetic constants of the MB photodecomposition (kobs) were evaluated and a relationship between kobs and the ZnS shell thickness was derived. Regression results revealed that 86% of the CdS core surface was covered with ZnS and the average thickness of ZnS shell was about 12% higher than that predicted by molecular modelling.

  20. Effectively-truncated large-scale shell-model calculations and nuclei around 100Sn

    Science.gov (United States)

    Gargano, A.; Coraggio, L.; Itaco, N.

    2017-09-01

    This paper presents a short overview of a procedure we have recently introduced, dubbed the double-step truncation method, which is aimed to reduce the computational complexity of large-scale shell-model calculations. Within this procedure, one starts with a realistic shell-model Hamiltonian defined in a large model space, and then, by analyzing the effective single particle energies of this Hamiltonian as a function of the number of valence protons and/or neutrons, reduced model spaces are identified containing only the single-particle orbitals relevant to the description of the spectroscopic properties of a certain class of nuclei. As a final step, new effective shell-model Hamiltonians defined within the reduced model spaces are derived by way of a unitary transformation of the original large-scale Hamiltonian. A detailed account of this transformation is given and the merit of the double-step truncation method is illustrated by discussing few selected results for 96Mo, described as four protons and four neutrons outside 88Sr. Some new preliminary results for light odd-tin isotopes from A = 101 to 107 are also reported.

  1. Multiscaling in Hall-magnetohydrodynamic turbulence: insights from a shell model.

    Science.gov (United States)

    Banerjee, Debarghya; Ray, Samriddhi Sankar; Sahoo, Ganapati; Pandit, Rahul

    2013-10-25

    We show that a shell-model version of the three-dimensional Hall-magnetohydrodynamic (3D Hall-MHD) equations provides a natural theoretical model for investigating the multiscaling behaviors of velocity and magnetic structure functions. We carry out extensive numerical studies of this shell model, obtain the scaling exponents for its structure functions, in both the low-k and high-k power-law ranges of three-dimensional Hall-magnetohydrodynamic, and find that the extended-self-similarity procedure is helpful in extracting the multiscaling nature of structure functions in the high-k regime, which otherwise appears to display simple scaling. Our results shed light on intriguing solar-wind measurements.

  2. Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.

    Science.gov (United States)

    Wong, Kin-Yiu; Xu, Yuqing; York, Darrin M

    2014-06-30

    Detailed understandings of the reaction mechanisms of RNA catalysis in various environments can have profound importance for many applications, ranging from the design of new biotechnologies to the unraveling of the evolutionary origin of life. An integral step in the nucleolytic RNA catalysis is self-cleavage of RNA strands by 2'-O-transphosphorylation. Key to elucidating a reaction mechanism is determining the molecular structure and bonding characteristics of transition state. A direct and powerful probe of transition state is measuring isotope effects on biochemical reactions, particularly if we can reproduce isotope effect values from quantum calculations. This article significantly extends the scope of our previous joint experimental and theoretical work in examining isotope effects on enzymatic and nonenzymatic 2'-O-transphosphorylation reaction models that mimic reactions catalyzed by RNA enzymes (ribozymes), and protein enzymes such as ribonuclease A (RNase A). Native reactions are studied, as well as reactions with thio substitutions representing chemical modifications often used in experiments to probe mechanism. Here, we report and compare results from eight levels of electronic-structure calculations for constructing the potential energy surfaces in kinetic and equilibrium isotope effects (KIE and EIE) computations, including a "gold-standard" coupled-cluster level of theory [CCSD(T)]. In addition to the widely used Bigeleisen equation for estimating KIE and EIE values, internuclear anharmonicity and quantum tunneling effects were also computed using our recently developed ab initio path-integral method, that is, automated integration-free path-integral method. The results of this work establish an important set of benchmarks that serve to guide calculations of KIE and EIE for RNA catalysis. Copyright © 2014 Wiley Periodicals, Inc.

  3. 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

  4. Modeling the diffraction process of molecular crystals: computation of X-ray scattering intensities from ab initio electron densities

    NARCIS (Netherlands)

    Bruning, W.; Feil, D.

    1992-01-01

    An algorithm for calculating the scattering factors of atomic fragments in molecules as defined by the Stockholder recipe is presented. This method allows the calculation, from ab initio molecular wave functions, of structure factors including individual anisotropic atomic temperature factors. These

  5. 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.

  6. Modeling and optimization of shape change in shell spatial cross-sections under superplastic moulding

    Science.gov (United States)

    Chumachenko, E. N.

    2008-08-01

    The necessity to develop and optimize new technological processes of gas moulding of shells under the superplasticity conditions, which ensure large elongation and complexity of the shape of end items, makes the specialists in the field of mathematical simulation to pose and solve problems of constant improvement of the imitation models. Because of a large number of "embedded" nonlinearities (the physical properties of the material, friction, and unknown boundaries), the solution of such problems requires large computer resources, high qualification of designers, and large amount of labor. In the present paper, we consider the problems of express analysis of pattern change of spatial shells on the basis of estimation of the behavior of their critical cross-sections. We solve problems of moulding of titan shells (made of VT6 alloy) in a matrix of complicated shape. We theoretically and experimentally justify the methods for predicting and constructing the optimal technological processes of shell deformation under conditions close to superplasticity by using the 2.5D designing procedures.

  7. Equivalence between local Fermi gas and shell models in inclusive muon capture from nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Amaro, J.E.; Nieves, J.; Valverde, M. [Universidad de Granada, Departamento de Fisica Moderna, Granada (Spain); Maieron, C. [INFN, Sezione di Catania, Catania (Italy)

    2005-06-01

    Motivated by recent studies of inclusive neutrino nucleus processes and muon capture within a correlated local Fermi gas model (LFG), we discuss the relevance of nuclear finite-size effects in these reactions at low energy, in particular for muon capture. To disentangle these effects from others coming from the reaction dynamics we employ here a simple uncorrelated shell model that embodies the typical finite-size content of the problem. The integrated decay widths of muon atoms calculated with this shell model are then compared for several nuclei with those obtained within the uncorrelated LFG, using in both models exactly the same theoretical ingredients and parameters. We find that the two predictions are in quite good agreement, within 1-7%, when the shell model density and the correct energy balance is used as input in the LFG calculation. The present study indicates that, despite the low excitation energies involved in the reaction, integrated inclusive observables, like the total muon capture width, are quite independent of the fine details of the nuclear wave functions. (orig.)

  8. Toward the Ab-initio Description of Medium Mass Nuclei

    CERN Document Server

    Barbieri, C; Soma, V; Duguet, T; Navratil, P

    2012-01-01

    As ab-initio calculations of atomic nuclei enter the A=40-100 mass range, a great challenge is how to approach the vast majority of open-shell (degenerate) isotopes. We add realistic three-nucleon interactions to the state of the art many-body Green's function theory of closed-shells, and find that physics of neutron driplines is reproduced with very good quality. Further, we introduce the Gorkov formalism to extend ab-initio theory to semi-magic, fully open-shell, isotopes. Proof-of-principle calculations for Ca-44 and Ni-74 confirm that this approach is indeed feasible. Combining these two advances (open-shells and three-nucleon interactions) requires longer, technical, work but it is otherwise within reach.

  9. 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.

  10. The structure of the spherical tensor forces in the USD and GXPF1A shell model Hamiltonians

    Institute of Scientific and Technical Information of China (English)

    WANG Han-Kui; GAO Zao-Chun; CHEN Yong-Shou; GUO Jian-You; CHEN Yong-Jing; TU Ya

    2011-01-01

    The realistic shell model Hamiltonians, USD and GXPF1A, have been transformed from the particle-particle (normal) representation to the particle-hole representation (multipole-multipole)by using the known formulation in Ref. [1].The obtained multipole-multipole terms were compared with the known spherical tensor forces, including the coupled ones. It is the first time the contributions of the coupled tensor forces to the shell model Hamiltonian have been investigated. It has been shown that some coupled-tensor forces, such as [r2Y2σ]1,also give important contributions to the shell model Hamiltonian.

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

    2016-04-21

    We present a semi-quantitative model of condensation of short nucleic acid (NA) duplexes in- duced by tri-valent cobalt 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. The duplex aggregation free energy is de- composed into attraction and repulsion components represented by simple analytic expressions. The source of the short-range attraction between NA duplexes in the aggregated phase is the in- teraction of CoHex ions in the overlapping regions of the “external” shells with the oppositely charged duplexes. The attraction depends on CoHex binding affinity to the “external” shell of nearly neutralized duplex and the number of ions in the shell overlapping volume. For a given NA duplex sequence and structure, these parameters are estimated from molecular dynamics simula- tion. The attraction is opposed by the residual repulsion of nearly neutralized duplexes as well as duplex configurational entropy loss upon aggregation. 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 conden- sation. The model predicts that, in contrast to DNA, RNA duplexes may condense into tighter packed aggregates with a higher degree of duplex neutralization. The model also predicts that longer NA fragments will condense easier 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 “ion binding shells”.

  12. Deformed shell model study of heavy N=Z nuclei and dark matter detection

    CERN Document Server

    Sahu, R

    2016-01-01

    Deformed shell model (DSM) based on Hartree-Fock intrinsic states is applied to address two current problems of interest. Firstly, in the $f_{5/2}pg_{9/2}$ model space with jj44b effective interaction along with isospin projection, DSM is used to describe the structure of the recently observed low-lying $T=0$ and $T=1$ bands in the heavy odd-odd N=Z nucleus $^{66}$As. DSM results are close to the data and also to the shell model results. For the $T=1$ band, DSM predicts structural change at $8^+$ just as in the shell model. In addition, the lowest two $T=0$ bands are found to have quasi-deuteron structure above a $^{64}$Ge core and the $5^+$ and $9^+$ levels of the third $T=0$ band are found to be isomeric states. Secondly, in a first application of DSM to dark matter, detection rates for the lightest supersymmetric particle (a dark matter candidate) are calculated with $^{73}$Ge as the detector.

  13. Large-scale shell-model calculations on the spectroscopy of $N<126$ Pb isotopes

    CERN Document Server

    Qi, Chong; Fu, G J

    2016-01-01

    Large-scale shell-model calculations are carried out in the model space including neutron-hole orbitals $2p_{1/2}$, $1f_{5/2}$, $2p_{3/2}$, $0i_{13/2}$, $1f_{7/2}$ and $0h_{9/2}$ to study the structure and electromagnetic properties of neutron deficient Pb isotopes. An optimized effective interaction is used. Good agreement between full shell-model calculations and experimental data is obtained for the spherical states in isotopes $^{194-206}$Pb. The lighter isotopes are calculated with an importance-truncation approach constructed based on the monopole Hamiltonian. The full shell-model results also agree well with our generalized seniority and nucleon-pair-approximation truncation calculations. The deviations between theory and experiment concerning the excitation energies and electromagnetic properties of low-lying $0^+$ and $2^+$ excited states and isomeric states may provide a constraint on our understanding of nuclear deformation and intruder configuration in this region.

  14. Theoretical modeling of inorganic nanostructures symmetry and ab-initio calculations of nanolayers, nanotubes and nanowires

    CERN Document Server

    Evarestov, RA

    2015-01-01

    This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowire

  15. Modeling and optimal vibration control of conical shell with piezoelectric actuators

    Institute of Scientific and Technical Information of China (English)

    Wang Weiyuan; Wei Yingjie; Wang Cong; Zou Zhenzhu

    2008-01-01

    In this paper numerical simulations of active vibration control for conical shell structure with distributed piezoelectric actuators is presented. The dynamic equations of conical shell structure are derived using the finite element model (FEM) based on Mindlin's plate theory. The results of modal calculations with FEM model are accurate enough for engineering applications in comparison with experiment results. The Electromechanical influence of distributed piezoelectric actuators is treated as a boundary condition for estimating the control force. The independent modal space control (IMSC) method is adopted and the optimal linear quadratic state feedback control is implemented so that the best control performance with the least control cost can be achieved. Optimal control effects are compared with controlled responses with other non-optimal control parameters. Numerical simulation results are given to demonstrate the effectiveness of the control scheme.

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

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Mitsuhiro, E-mail: mhirai@gunma-u.ac.jp; Kimura, Ryota; Takeuchi, Kazuki; Hagiwara, Yoshihiko [Gunma University, 4-2 Aramaki, Maebashi, Gunma 371-8510 (Japan); Kawai-Hirai, Rika [Gunma University, 3-39-15 Shouwa, Maebashi 371-8512 (Japan); Ohta, Noboru [JASRI, 1-1-1 Kuoto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Igarashi, Noriyuki; Shimuzu, Nobutaka [KEK-PF, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan)

    2013-11-01

    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.

  17. Large-scale shell-model calculations of nuclei around mass 210

    Science.gov (United States)

    Teruya, E.; Higashiyama, K.; Yoshinaga, N.

    2016-06-01

    Large-scale shell-model calculations are performed for even-even, odd-mass, and doubly odd nuclei of Pb, Bi, Po, At, Rn, and Fr isotopes in the neutron deficit region (Z ≥82 ,N ≤126 ) assuming 208Pb as a doubly magic core. All the six single-particle orbitals between the magic numbers 82 and 126, namely, 0 h9 /2,1 f7 /2,0 i13 /2,2 p3 /2,1 f5 /2 , and 2 p1 /2 , are considered. For a phenomenological effective two-body interaction, one set of the monopole pairing and quadrupole-quadrupole interactions including the multipole-pairing interactions is adopted for all the nuclei considered. The calculated energies and electromagnetic properties are compared with the experimental data. Furthermore, many isomeric states are analyzed in terms of the shell-model configurations.

  18. Analytical models of icosahedral shells for 3D optical imaging of viruses

    CERN Document Server

    Jafarpour, Aliakbar

    2014-01-01

    A modulated icosahedral shell with an inclusion is a concise description of many viruses, including recently-discovered large double-stranded DNA ones. Many X-ray scattering patterns of such viruses show major polygonal fringes, which can be reproduced in image reconstruction with a homogeneous icosahedral shell. A key question regarding a low-resolution reconstruction is how to introduce further changes to the 3D profile in an efficient way with only a few parameters. Here, we derive and compile different analytical models of such an object with consideration of practical optical setups and typical structures of such viruses. The benefits of such models include 1) inherent filtering and suppressing different numerical errors of a discrete grid, 2) providing a concise and meaningful set of descriptors for feature extraction in high-throughput classification/sorting and higher-resolution cumulative reconstructions, 3) disentangling (physical) resolution from (numerical) discretization step and having a vector ...

  19. Intermittency, chaos and singular fluctuations in the mixed Obukhov-Novikov shell model of turbulence

    CERN Document Server

    Dombre, T; Dombre, Thierry; Gilson, Jean Louis

    1995-01-01

    The multiscaling properties of the mixed Obukhov-Novikov shell model of turbulence are investigated numerically and compared with those of the complex GOY model, mostly studied in the recent years. Two types of generic singular fluctuations are identified~: first, self-similar solutions propagating from large to small scales and building up intermittency, second, complex time singularities inhibiting the cascade and promoting chaos. A simple and robust method is proposed to track these objects. It is shown that the scaling exponent of self-similar solutions selected by the dynamics is compatible with large order statistics whenever it departs enough from the Kolmogorov value. Complex time singularities on the other hand get trapped on the last shells, when the proportion of Novikov interactions exceeds a critical value which is argued to mark the boundary between chaotic and regular dynamics in the limit of infinite Reynolds number.

  20. Correlations and total muon capture rates. [Primakoff effect, isospin, shell model

    Energy Technology Data Exchange (ETDEWEB)

    Mekjian, A.

    1978-08-01

    The total muon capture rate for s-wave muons can be accounted for by the Primakoff expression which gives the dependence of this rate on the mass number A and the proton number Z of the absorbing nucleus. The expression is a simple three parameter phenomenological formulae which accurately describes these rates from light weight nuclei to heavy nuclei. These parameters relate to the isospin structure of the squared isovector operator which appears in a sum rule approach to such rates. A microscopic analysis of the parameters appearing in the capture rate expression is presented in the light of recent developments concerning photonuclear reactions. A shell model analysis is given and it is found that the predictions of the unperturbed shell model and also Hartree-Fock theory are in complete disagreement with the data. Considerable improvement is obtained when long range correlations are included in the ground state wave function of the absorbing nucleus. 21 references.

  1. Dynamo onset as a first-order transition: lessons from a shell model for magnetohydrodynamics.

    Science.gov (United States)

    Sahoo, Ganapati; Mitra, Dhrubaditya; Pandit, Rahul

    2010-03-01

    We carry out systematic and high-resolution studies of dynamo action in a shell model for magnetohydrodynamic (MHD) turbulence over wide ranges of the magnetic Prandtl number PrM and the magnetic Reynolds number ReM. Our study suggests that it is natural to think of dynamo onset as a nonequilibrium first-order phase transition between two different turbulent, but statistically steady, states. The ratio of the magnetic and kinetic energies is a convenient order parameter for this transition. By using this order parameter, we obtain the stability diagram (or nonequilibrium phase diagram) for dynamo formation in our MHD shell model in the (PrM-1,ReM) plane. The dynamo boundary, which separates dynamo and no-dynamo regions, appears to have a fractal character. We obtain a hysteretic behavior of the order parameter across this boundary and suggestions of nucleation-type phenomena.

  2. Al13H-: Hydrogen atom site selectivity and the shell model

    Science.gov (United States)

    Grubisic, A.; Li, X.; Stokes, S. T.; Vetter, K.; Ganteför, G. F.; Bowen, K. H.; Jena, P.; Kiran, B.; Burgert, R.; Schnöckel, H.

    2009-09-01

    Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H-. Photoelectron spectra revealed that Al13H- has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.

  3. GAUSSIAN 76: An ab initio Molecular Orbital Program

    Science.gov (United States)

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

    1978-01-01

    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.

  4. A new analytical model for vibration of a cylindrical shell and cardboard liner with focus on interfacial distributed damping

    Science.gov (United States)

    Plattenburg, Joseph; Dreyer, Jason T.; Singh, Rajendra

    2016-06-01

    This paper proposes a new analytical model for a thin cylindrical shell that utilizes a homogeneous cardboard liner to increase modal damping. Such cardboard liners are frequently used as noise and vibration control devices for cylindrical shell-like structures in automotive drive shafts. However, most prior studies on such lined structures have only investigated the associated damping mechanisms in an empirical manner. Only finite element models and experimental methods have been previously used for characterization, whereas no analytical studies have addressed sliding friction interaction at the shell-liner interface. The proposed theory, as an extension of a prior experimental study, uses the Rayleigh-Ritz method and incorporates material structural damping along with frequency-dependent viscous and Coulomb interfacial damping formulations for the shell-liner interaction. Experimental validation of the proposed model, using a thin cylindrical shell with three different cardboard liner thicknesses, is provided to validate the new model, and to characterize the damping parameters. Finally, the model is used to investigate the effect of the liner and the damping parameters on the modal attenuation of the shell vibration, in particular for the higher-order coupled shell modes.

  5. Lattice dynamics and spin-phonon interactions in multiferroic RMn2O5: Shell model calculations

    Science.gov (United States)

    Litvinchuk, A. P.

    2009-08-01

    The results of the shell model lattice dynamics calculations of multiferroic RMn2O5 materials (space group Pbam) are reported. Theoretical even-parity eigenmode frequencies are compared with those obtained experimentally in polarized Raman scattering experiments for R=Ho,Dy. Analysis of displacement patterns allows to identify vibrational modes which facilitate spin-phonon coupling by modulating the Mn-Mn exchange interaction and provides explanation of the observed anomalous temperature behavior of phonons.

  6. An application of the three-dimensional q-deformed harmonic oscillator to the shell model

    Energy Technology Data Exchange (ETDEWEB)

    Raychev, P.P. [Dipartimento di Scienze Fisiche, Universita di Napoli ' Federico II' , Monte S Angelo, via Cintia, I-80125 Napoli (Italy); Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, 72 Tzarigrad Road, BG-1784 Sofia (Bulgaria); Roussev, R.P.; Terziev, P.A. [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, 72 Tzarigrad Road, BG-1784 Sofia (Bulgaria); Lo Iudice, N. [Dipartimento di Scienze Fisiche, Universita di Napoli ' Federico II' , Monte S Angelo, via Cintia, I-80125 Napoli (Italy)

    1998-10-01

    A procedure for the construction of a q-deformed version of the Hamiltonian of the three-dimensional harmonic oscillator (HO), based on the application of q-deformed algebras, is presented. The spectrum of this Hamiltonian is not degenerated in the quantum number of the q-deformed angular momentum. The results together with their applicability to the shell model are compared with the predictions of the modified HO. (author)

  7. Conservation laws in the 1 f7 /2 shell model of 48Cr

    Science.gov (United States)

    Neergârd, K.

    2015-04-01

    Conservation laws in the 1 f7 /2 shell model of 48Cr found in numeric studies by Escuderos, Zamick, and Bayman [arXiv:nucl-th/0506050 (2005)] and me [K. Neergård, Phys. Rev. C 90, 014318 (2014) 10.1103/PhysRevC.90.014318] are explained by symmetry under particle-hole conjugation and the structure of the irreps of the symplectic group Sp(4). A generalization is discussed.

  8. Ab Initio Approach to the Non-Perturbative Scalar Yukawa Model

    CERN Document Server

    Li, Yang; Maris, P; Vary, J P

    2015-01-01

    We report on the first non-perturbative calculation of the quenched scalar Yukawa model in the four-body Fock sector truncation. The light-front Hamiltonian approach with a Fock sector dependent renormalization is applied. We study the Fock sector contribution and the electromagnetic form factor in the non-perturbative region. We find that the one- and two-body contributions dominate the Fock space up to coupling $\\alpha\\approx 1.7$. By comparing with lower Fock sector truncations, we show that the form factor converges with respect to the Fock sector expansion. As we approach the coupling $\\alpha \\approx 2.2$, we discover that the four-body contribution rises rapidly and overtakes the two- and three-body contributions.

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

    Directory of Open Access Journals (Sweden)

    Yang Li

    2015-09-01

    Full Text Available 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 α≈1.7. As we approach the coupling α≈2.2, we discover that the four-body contribution rises rapidly and overtakes the two- and three-body contributions. By comparing with lower sector truncations, we show that the form factor converges with respect to the Fock sector expansion.

  10. Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

    Science.gov (United States)

    Nattino, Francesco; Galparsoro, Oihana; Costanzo, Francesca; Díez Muiño, Ricardo; Alducin, Maite; Kroes, Geert-Jan

    2016-06-01

    Accurately modeling surface temperature and surface motion effects is necessary to study molecule-surface reactions in which the energy dissipation to surface phonons can largely affect the observables of interest. We present here a critical comparison of two methods that allow to model such effects, namely, the ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N2 on W(110) as a benchmark. AIMD is highly accurate as the surface atoms are explicitly part of the dynamics, but this advantage comes with a large computational cost. The GLO model is much more computationally convenient, but accounts for lattice motion effects in a very approximate way. Results show that, despite its simplicity, the GLO model is able to capture the physics of the system to a large extent, returning dissociation probabilities which are in better agreement with AIMD than static-surface results. Furthermore, the GLO model and the AIMD method predict very similar energy transfer to the lattice degrees of freedom in the non-reactive events, and similar dissociation dynamics.

  11. 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.

  12. 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.

  13. Nonlocal shear deformable shell model for postbuckling of axially compressed microtubules embedded in an elastic medium.

    Science.gov (United States)

    Shen, Hui-Shen

    2010-06-01

    Buckling and postbuckling analysis is presented for axially compressed microtubules (MTs) embedded in an elastic matrix of cytoplasm. The microtubule is modeled as a nonlocal shear deformable cylindrical shell which contains small scale effects. The surrounding elastic medium is modeled as a Pasternak foundation. The governing equations are based on higher order shear deformation shell theory with a von Kármán-Donnell-type of kinematic nonlinearity and include the extension-twist and flexural-twist couplings. The thermal effects are also included and the material properties are assumed to be temperature-dependent. The small scale parameter e (0) a is estimated by matching the buckling load from their vibrational behavior of MTs with the numerical results obtained from the nonlocal shear deformable shell model. The numerical results show that buckling load and postbuckling behavior of MTs are very sensitive to the small scale parameter e (0) a. The results reveal that the MTs under axial compressive loading condition have an unstable postbuckling path, and the lateral constraint has a significant effect on the postbuckling response of a microtubule when the foundation stiffness is sufficiently large.

  14. Rayleigh-Taylor finger instability mixing in hydrodynamic shell convection models

    CERN Document Server

    Mocak, Miroslav

    2010-01-01

    Mixing processes in stars driven by composition gradients as a result of the Rayleigh-Taylor instability are not anticipated. They are supported only by hydrodynamic studies of stellar convection. We find that such mixing occurs below the bottom edge of convection zones in our multidimensional hydrodynamic shell convection models. It operates at interfaces created by off-center nuclear burning, where less dense gas with higher mean molecular weight is located above denser gas with a lower mean molecular weight. We discuss the mixing under various conditions with hydrodynamic convection models based on stellar evolutionary calculations of the core helium flash in a 1.25 Msun star, the core carbon flash in a 9.3 Msun star, and of oxygen burning shell in a star with a mass of 23 Msun. We simulate the hydrodynamic behavior of shell convection during various phases of stellar evolution with the Eulerian hydrodynamics code HERAKLES in two and three spatial dimensions. Initial models for this purpose are obtained by...

  15. Characterization of the Aqueous Uranyl-Silicate Complex Using X-Ray Absorption Spectroscopy and Ab Initio Modeling

    Science.gov (United States)

    Vu, M.; Massey, M.; Huang, P.

    2015-12-01

    The speciation of aqueous uranium ions is an important factor in predicting its mobility and fate in the environment. Two major controls on speciation are pH and the presence of complexing ligands. For the case of aqueous uranyl, UO22+(aq), some common complexes include uranyl-hydroxy, uranyl-carbonato, and uranyl-calcium-carbonato complexes, all of which differ in chemical reactivity and mobility. Uranyl-silicate complexes are also known but remain poorly characterized. In this work, we studied uranyl speciation in a series of aqueous solutions of 0.1 mM uranyl and 2 mM silicate with pH ranging from 4 to 7. Extended X-Ray Absorption Fine Structure (EXAFS) spectra of these samples were recorded at the Stanford Synchrotron Radiation Lightsource (SLAC National Accelerator Laboratory). Of particular note are the uranyl and silicate concentrations employed in our experiments, which are lower than conditions in previously reported EXAFS studies and approach conditions in natural groundwater systems. Preliminary analyses of EXAFS data indicate that uranyl speciation changes across the pH range, consistent with published thermodynamic data that suggest uranyl-silicate complexes may be important for pH ~ 5 and below, while uranyl-carbonato complexes become dominant at circumneutral pH. To guide the interpretation of the EXAFS data, molecular-scale simulations were carried out using density functional theory. We considered two classes of models: (i) hydrated clusters, and (ii) ab initio molecular dynamics simulations of 3D-periodic models involving uranyl and silicate in water. These calculations reveal that at pH ~ 5, the uranyl speciation is the [UO2(H2O)4H3SiO4]+ complex formed by the substitution of an equatorial uranyl water with a monodentate silicate ligand. The evidence from experiments and simulations provide a consistent picture for the uranyl-silicate complex, which may be important in the transport of uranyl in acidic, silicate-rich waters.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, Andrew P. [Max Planck Institut fuer Astrophysik, Karl-Schwarzschild-Str. 1, D-85741 Garching (Germany); Martinez-Delgado, David [Max Planck Institut fuer Astronomie, Koenigstuhl 17, D-69117 Heidelberg (Germany); Helly, John; Frenk, Carlos; Cole, Shaun [Institute for Computational Cosmology, Department of Physics, University of Durham, South Road, DH1 3LE Durham (United Kingdom); Crawford, Ken [Rancho del Sol Observatory, Camino, CA 95709 (United States); Zibetti, Stefano [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, DK-2100 Copenhagen (Denmark); Carballo-Bello, Julio A. [Instituto de Astrofisica de Canarias, Via Lactea s/n, E-38205 La Laguna, Tenerife (Spain); Jay GaBany, R., E-mail: acooper@mpa-garching.mpg.de, E-mail: delgado@mpia-hd.mpg.de [Black Bird Observatory II, 5660 Brionne Drive, San Jose, CA 95118 (United States)

    2011-12-10

    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. Large-scale shell-model analysis of the neutrinoless $\\beta\\beta$ decay of $^{48}$Ca

    CERN Document Server

    Iwata, Y; Otsuka, T; Utsuno, Y; Menendez, J; Honma, M; Abe, T

    2016-01-01

    We present the nuclear matrix element for the neutrinoless double-beta decay of $^{48}$Ca based on large-scale shell-model calculations including two harmonic oscillator shells ($sd$ and $pf$ shells). The excitation spectra of $^{48}$Ca and $^{48}$Ti, and the two-neutrino double-beta decay of $^{48}$Ca are reproduced in good agreement to experiment. We find that the neutrinoless double-beta decay nuclear matrix element is enhanced by about 30\\% compared to $pf$-shell calculations. This reduces the decay lifetime by almost a factor of two. The matrix-element increase is mostly due to pairing correlations associated with cross-shell $sd$-$pf$ excitations. We also investigate possible implications for heavier neutrinoless double-beta decay candidates.

  18. ANALYSES ON NONLINEAR COUPLING OF MAGNETO-THERMO-ELASTICITY OF FERROMAGNETIC THIN SHELL-Ⅰ: GENERALIZED VARIATIONAL THEORETICAL MODELING

    Institute of Scientific and Technical Information of China (English)

    Xingzhe Wang; Xiaojing Zheng

    2009-01-01

    Based on the generalized variational principle of magneto-thermo-elasticity of the ferromagnetic elastic medium, a nonlinear coupling theoretical modeling for a ferromagnetic thin shell is developed. All governing equations and boundary conditions for the ferromagnetic shell are obtained from the variational manipulations on the magnetic scalar potential, temperature and the elastic displacement related to the total energy functional. The multi-field couplings and geometrical nonlinearity of the ferromagnetic thin shell are taken into account in the modeling. The general modeling can be further deduced to existing models of the magneto-elasticity and the thermo-elasticity of a ferromagnetic shell and magneto-thermo-elasticity of a ferromagnetic plate, which axe coincident with the ones in literature.

  19. Unified ab initio approaches to nuclear structure and reactions

    CERN Document Server

    Navratil, Petr; Hupin, Guillaume; Romero-Redondo, Carolina; Calci, Angelo

    2016-01-01

    The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and possibly higher many-nucleon components, 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 {\\em ab initio} nuclear structure and reaction calculations based on input from QCD-employing Hamiltonians constructed within chiral effective field theory. After a brief overview of the field, we focus on ab initio many-body approaches - built upon the No-Core Shell Model - that are capable of simultaneously describing both bound and scattering nuclear states, and present results for resonances in light nuclei, reactions important for astrophysics and fusion research. In particular, we review recent calculations of resonances in the $^6$He halo nucleus, of five- and six...

  20. Ab initio calculations of reactions of light nuclei

    Science.gov (United States)

    Hupin, Guillaume; Quaglioni, Sofia; Navrátil, Petr

    2017-09-01

    An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction data for nuclear astrophysics, fusion-energy research, and other applications. We present an efficient many-body approach to nuclear bound and scattering states alike, known as the ab initio no-core shell model with continuum. In this approach, square-integrable energy eigenstates of the A-nucleon system are coupled to (A-A)+A target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges. We show that predictive results for nucleon and deuterium scattering on 4He nuclei can be obtained from the direct solution of the Schröedinger equation with modern nuclear potentials.

  1. Improved atomistic Monte Carlo models based on ab-initio-trained neural networks: Application to FeCu and FeCr alloys

    Science.gov (United States)

    Castin, N.; Messina, L.; Domain, C.; Pasianot, R. C.; Olsson, P.

    2017-06-01

    We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics derived from density functional theory (DFT) in MC, and avoid using empirical potentials that are very challenging to design for complex alloys. We take significant steps forward from a recent work where artificial neural networks (ANNs), exclusively trained on DFT vacancy migration energies, were used to perform kinetic MC simulations of Cu precipitation in Fe. Here, a more extensive transfer of knowledge from DFT to our cohesive model is achieved via the fitting of NNPs, aimed at accurately mimicking the most important aspects of the ab initio predictions. Rigid-lattice potentials are designed to monitor the evolution during the simulation of the system energy, thus taking care of the thermodynamic aspects of the model. In addition, other ANNs are designed to evaluate the activation energies associated with the MC events (migration towards first-nearest-neighbor positions of single point defects), thereby providing an accurate kinetic modeling. Because our methodology inherently requires the calculation of a substantial amount of reference data, we design as well lattice-free potentials, aimed at replacing the very costly DFT method with an approximate, yet accurate and considerably more computationally efficient, potential. The binary FeCu and FeCr alloys are taken as sample applications considering the extensive literature covering these systems.

  2. Large scale shell model calculations for even-even $^{62-66}$Fe isotopes

    CERN Document Server

    Srivastava, P C

    2009-01-01

    The recently measured experimental data of Legnaro National Laboratories on neutron rich even isotopes of $^{62-66}$Fe with A=62,64,66 have been interpreted in the framework of large scale shell model. Calculations have been performed with a newly derived effective interaction GXPF1A in full $\\it{fp}$ space without truncation. The experimental data is very well explained for $^{62}$Fe, satisfactorily reproduced for $^{64}$Fe and poorly fitted for $^{66}$Fe. The increasing collectivity reflected in experimental data when approaching N=40 is not reproduced in calculated values. This indicates that whereas the considered valence space is adequate for $^{62}$Fe, inclusion of higher orbits from $\\it{sdg}$ shell is required for describing $^{66}$Fe.

  3. β-decay half-life of V50 calculated by the shell model

    Science.gov (United States)

    Haaranen, M.; Srivastava, P. C.; Suhonen, J.; Zuber, K.

    2014-10-01

    In this work we survey the detectability of the β- channel of 2350V leading to the first excited 2+ state in 2450Cr. The electron-capture (EC) half-life corresponding to the transition of 2350V to the first excited 2+ state in 2250Ti had been measured earlier. Both of the mentioned transitions are 4th-forbidden non-unique. We have performed calculations of all the involved wave functions by using the nuclear shell model with the GXPF1A interaction in the full f-p shell. The computed half-life of the EC branch is in good agreement with the measured one. The predicted half-life for the β- branch is in the range ≈2×1019 yr whereas the present experimental lower limit is 1.5×1018 yr. We discuss also the experimental lay-out needed to detect the β--branch decay.

  4. The Mass Shell of the Nelson Model without Cut-Offs

    CERN Document Server

    Bachmann, S; Pizzo, A

    2011-01-01

    The massless Nelson model describes non-relativistic, spinless quantum particles interacting with a relativistic, massless, scalar quantum field. The interaction is linear in the field. We analyze the one particle sector. First, we construct the renormalized mass shell of the non-relativistic particle for an arbitrarily small infrared cut-off that turns off the interaction with the low energy modes of the field. No ultraviolet cut-off is imposed. Second, we implement a suitable Bogolyubov transformation of the Hamiltonian in the infrared regime. This transformation depends on the total momentum of the system and is non-unitary as the infrared cut-off is removed. For the transformed Hamiltonian we construct the mass shell in the limit where both the ultraviolet and the infrared cut-off are removed. Our approach is constructive and leads to explicit expansion formulae which are amenable to rigorously control the S-matrix elements.

  5. The circumstellar structure of the Be shell star φ Persei. II. Modeling

    Science.gov (United States)

    Hummel, W.; Štefl, S.

    2001-03-01

    We model Fe Ii 5317 emission lines and phase resolved He I 6678 and 5876 emission lines of the bright B2e&sdO shell binary phi Per to find the size and shape of the excitation region inside the circumprimary disk. We find the Fe Ii 5317 emission to originate within 9 stellar radii in an axisymmetric disk around the primary. Orbital phase variations of He I 6678 are fit in terms of a disk sector with disk radius of 10 stellar radii and opening angle of =~ 120degr facing the secondary. This region can be alternatively described by an intersection of a sphere around the secondary and the circumprimary disk with a penetration depth of about 7 R_*. Similar fit values are found for He I 5876. The enigmatic orbital phase precedence of shell occurrence in the He I emission features is discussed. We favor a model in which the inner He I shell is deformed because of differential rotation in combination with a finite recombination time. Based on observations collected at the Ondřejov Observatory (of the Academy of Sciences of the Czech Republic), the German-Spanish Astronomical Center (DSAZ) -- Calar Alto (operated by the Max-Plank-Institut für Astronomie Heidelberg jointly with the Spanish National Commission for Astronomy) and Observatoire de Haute-Provence (OHP; CNRS, France).

  6. Buckling and postbuckling of radially loaded microtubules by nonlocal shear deformable shell model.

    Science.gov (United States)

    Shen, Hui-Shen

    2010-05-21

    This paper presents an investigation on the buckling and postbuckling of microtubules (MTs) subjected to a uniform external radial pressure in thermal environments. The microtubule is modeled as a nonlocal shear deformable cylindrical shell which contains small scale effects. The governing equations are based on higher order shear deformation shell theory with a von Kármán-Donnell-type of kinematic nonlinearity and include the extension-twist and flexural-twist couplings. The thermal effects are also included and the material properties are assumed to be temperature-dependent. A singular perturbation technique is employed to determine the buckling pressure and postbuckling equilibrium paths. The small scale parameter e(0)a is estimated by matching the buckling pressure of MTs measured from the experiments with the numerical results obtained from the nonlocal shear deformable shell model. The numerical results show that buckling pressure and postbuckling behavior of MTs are very sensitive to the small scale parameter e(0)a. The results reveal that the 13_3 microtubule has a stable postbuckling path, whereas the 13_2 microtubule has an unstable postbuckling behavior due to the presence of skew angles.

  7. Discrete-Layer Piezoelectric Plate and Shell Models for Active Tip-Clearance Control

    Science.gov (United States)

    Heyliger, P. R.; Ramirez, G.; Pei, K. C.

    1994-01-01

    The objectives of this work were to develop computational tools for the analysis of active-sensory composite structures with added or embedded piezoelectric layers. The targeted application for this class of smart composite laminates and the analytical development is the accomplishment of active tip-clearance control in turbomachinery components. Two distinct theories and analytical models were developed and explored under this contract: (1) a discrete-layer plate theory and corresponding computational models, and (2) a three dimensional general discrete-layer element generated in curvilinear coordinates for modeling laminated composite piezoelectric shells. Both models were developed from the complete electromechanical constitutive relations of piezoelectric materials, and incorporate both displacements and potentials as state variables. This report describes the development and results of these models. The discrete-layer theories imply that the displacement field and electrostatic potential through-the-thickness of the laminate are described over an individual layer rather than as a smeared function over the thickness of the entire plate or shell thickness. This is especially crucial for composites with embedded piezoelectric layers, as the actuating and sensing elements within these layers are poorly represented by effective or smeared properties. Linear Lagrange interpolation polynomials were used to describe the through-thickness laminate behavior. Both analytic and finite element approximations were used in the plane or surface of the structure. In this context, theoretical developments are presented for the discrete-layer plate theory, the discrete-layer shell theory, and the formulation of an exact solution for simply-supported piezoelectric plates. Finally, evaluations and results from a number of separate examples are presented for the static and dynamic analysis of the plate geometry. Comparisons between the different approaches are provided when

  8. Paraboloid Shell As Footing

    OpenAIRE

    Al Ansari, Mohammed S.

    1999-01-01

    A simplified method for the design of paraboloid shell footing base on the displacement of the shell's crown where the column axial load is transferred to the footing has been developed. A case study was presented to demonstrate the use of the proposed method and to illustrate its capabilities. The results of the proposed method confirm the ability of the shell model in determining accurate and practical results for the design of paraboloid shell footing. Base on the analytical results of thi...

  9. Two center shell model with Woods-Saxon potentials: adiabatic and diabatic states in fusion

    CERN Document Server

    Díaz-Torres, A; Diaz-Torres, Alexis; Scheid, Werner

    2005-01-01

    A realistic two-center shell model for fusion is proposed, which is based on two spherical Woods-Saxon potentials and the potential separable expansion method. This model describes the single-particle motion in a fusing system. A technique for calculating stationary diabatic states is suggested which makes use of the formal definition of those states, i.e., they minimize the radial nonadiabatic coupling between the adiabatic states. As an example the system $^{16}$O + $^{40}$Ca $\\to$ $^{56}$Ni is discussed.

  10. Reflection Asymmetric Shell Model for the Description of Octupole Rotational Bands

    Institute of Scientific and Technical Information of China (English)

    GAO Zao-Chun; CHEN Yong-Shou

    2001-01-01

    The reflection asymmetric shell model has been formulated to describe the high spin states of octupole-deformed nuclei. The long-range separable forces of quadrupole, octupole and hexadecapole, as well as monopole and quadrupole pairing, are included in the Hamiltonian. The bases, on which the Hamiltonian is diagonalized, are the eigenstates of angular momentum and parity obtained by projecting the octupole-deformed multi-quasiparticle states onto good angular momentum and good parity. The general features of rotational octupole bands in eveneven nuclei can be reproduced by the model and the calculated result is in good agreement with experiment.

  11. Atomically thin spherical shell-shaped superscatterers based on a Bohr model.

    Science.gov (United States)

    Li, Rujiang; Lin, Xiao; Lin, Shisheng; Liu, Xu; Chen, Hongsheng

    2015-12-18

    Graphene monolayers can be used for atomically thin three-dimensional shell-shaped superscatterer designs. Due to the excitation of the first-order resonance of transverse magnetic (TM) graphene plasmons, the scattering cross section of the bare subwavelength dielectric particle is enhanced significantly by five orders of magnitude. The superscattering phenomenon can be intuitively understood and interpreted with a Bohr model. In addition, based on the analysis of the Bohr model, it is shown that contrary to the TM case, superscattering is hard to achieve by exciting the resonance of transverse electric (TE) graphene plasmons due to their poor field confinements.

  12. 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.

  13. Comparison of truncated shell model calculations in the laboratory and intrinsic systems

    Energy Technology Data Exchange (ETDEWEB)

    Catara, F.; Insolia, A.; Sambataro, M.; Maglione, E.; Vitturi, A.

    1985-08-01

    We perform, in the case of particles moving in a single-j level, shell model calculations in which the angular momentum of the individual pairs is restricted to a maximum value. The comparison with the full calculation shows the need for including at least the G pairs in the model space in order to reproduce the correct moments of inertia and transition rates of the different rotational bands. We also show that a level scheme very close to that obtained in the laboratory system can be alternatively obtained by angular momentum projection starting from intrinsic states evaluated in the intrinsic frame.

  14. Nanoflares and MHD turbulence in coronal loops: a hybrid shell model.

    Science.gov (United States)

    Nigro, Giuseppina; Malara, Francesco; Carbone, Vincenzo; Veltri, Pierluigi

    2004-05-14

    A model to describe injection, due to footpoint motions, storage, and dissipation of MHD turbulence in coronal loops, is presented. The model is based on the use of the shell technique in the wave vector space applied to the set of reduced MHD equations. Numerical simulation showed that the energy injected is efficiently stored in the loop where a significant level of magnetic and velocity fluctuations is obtained. Nonlinear interactions among these fluctuations give rise to an energy cascade towards smaller scales where energy is dissipated in an intermittent fashion. The statistical analysis performed on the intermittent dissipative events compares well with all observed properties of nanoflare emission statistics.

  15. General hypothesis and shell model for the synthesis of semiconductor nanotubes, including carbon nanotubes

    Science.gov (United States)

    Mohammad, S. Noor

    2010-09-01

    Semiconductor nanotubes, including carbon nanotubes, have vast potential for new technology development. The fundamental physics and growth kinetics of these nanotubes are still obscured. Various models developed to elucidate the growth suffer from limited applicability. An in-depth investigation of the fundamentals of nanotube growth has, therefore, been carried out. For this investigation, various features of nanotube growth, and the role of the foreign element catalytic agent (FECA) in this growth, have been considered. Observed growth anomalies have been analyzed. Based on this analysis, a new shell model and a general hypothesis have been proposed for the growth. The essential element of the shell model is the seed generated from segregation during growth. The seed structure has been defined, and the formation of droplet from this seed has been described. A modified definition of the droplet exhibiting adhesive properties has also been presented. Various characteristics of the droplet, required for alignment and organization of atoms into tubular forms, have been discussed. Employing the shell model, plausible scenarios for the formation of carbon nanotubes, and the variation in the characteristics of these carbon nanotubes have been articulated. The experimental evidences, for example, for the formation of shell around a core, dipole characteristics of the seed, and the existence of nanopores in the seed, have been presented. They appear to justify the validity of the proposed model. The diversities of nanotube characteristics, fundamentals underlying the creation of bamboo-shaped carbon nanotubes, and the impurity generation on the surface of carbon nanotubes have been elucidated. The catalytic action of FECA on growth has been quantified. The applicability of the proposed model to the nanotube growth by a variety of mechanisms has been elaborated. These mechanisms include the vapor-liquid-solid mechanism, the oxide-assisted growth mechanism, the self

  16. Systematical shell-model calculation in the pairing-plus-multipole Hamiltonian with a monopole interaction for the pf5/2g9/2 shell

    CERN Document Server

    Kaneko, K; Sun, Y; Tazaki, S

    2015-01-01

    The recently-proposed effective shell-model interaction, the pairing-plus-multipole Hamiltonian with the monopole interaction obtained by empirical fits starting from the monopole-based universal force (PMMU), is systematically applied to nuclei of the pf5/2g9/2 shell region. It is demonstrated that the calculation describes reasonably well a wide range of experimental data, including not only the low-lying and high-excitation spectra, E2 transitions, quadrupole moments, and magnetic moments, but also the binding energies, for Ni, Cu, Zn, Ga, Ge, As, and Se isotopes with A=64-80. In particular, a structure of the neutron-rich Ge and Se isotopes is discussed in detail.

  17. Shell Effect of Superheavy Nuclei in Self-consistent Mean-Field Models

    Institute of Scientific and Technical Information of China (English)

    RENZhong-Zhou; TAIFei; XUChang; CHENDing-Han; ZHANGHu-Yong; CAIXiang-Zhou; SHENWen-Qing

    2004-01-01

    We analyze in detail the numerical results of superheavy nuclei in deformed relativistic mean-field model and deformed Skyrme-Hartree-Fock model. The common points and differences of both models are systematically compared and discussed. Their consequences on the stability of superheavy nuclei are explored and explained. The theoreticalresults are compared with new data of superheavy nuclei from GSI and from Dubna and reasonable agreement is reached.Nuclear shell effect in superheavy region is analyzed and discussed. The spherical shell effect disappears in some cases due to the appearance of deformation or superdeformation in the ground states of nuclei, where valence nucleons occupysignificantly the intruder levels of nuclei. It is shown for the first time that the significant occupation of vaJence nucleons on the intruder states plays an important role for the ground state properties of superheavy nuclei. Nuclei are stable in the deformed or superdeformed configurations. We further point out that one cannot obtain the octupole deformation of even-even nuclei in the present relativistic mean-field model with the σ,ω and ρ mesons because there is no parityviolating interaction and the conservation of parity of even-even nuclei is a basic assumption of the present relativistic mean-field model.

  18. Dynamic modelling and active vibration controller design for a cylindrical shell equipped with piezoelectric sensors and actuators

    Science.gov (United States)

    Kwak, Moon K.; Heo, Seok; Jeong, Moonsan

    2009-04-01

    This paper is concerned with the dynamic modelling, active vibration controller design and experiments for a cylindrical shell equipped with piezoelectric sensors and actuators. The dynamic model was derived by using Rayleigh-Ritz method based on the Donnel-Mushtari shell theory. The actuator equations which relate the applied voltages to the generalized force and sensor equations which relate the generalized displacements to the sensor output voltages for the piezoelectric wafer were derived based on the pin-force model. The equations of motion along with the piezoelectric sensor equations were then reduced to modal forms considering the modes of interest. An aluminium shell was fabricated to demonstrate the effectiveness of the modelling and control techniques. The boundary conditions at both ends of the shell were assumed to be a shear diaphragm in the numerical analysis. Theoretical natural frequencies of the aluminium shell were then calculated and compared to experimental result. They were in good agreement with experimental result for the first two free-vibration modes. The multi-input and multi-output positive position feedback controller, which can cope with the first two vibration modes, was designed based on the block-inverse theory and was implemented digitally using the DSP board. The experimental results showed that vibrations of the cylindrical shell can be successfully suppressed by the piezoelectric actuator and the proposed controller.

  19. Core/shell CdS/ZnS nanoparticles: Molecular modelling and characterization by photocatalytic decomposition of Methylene Blue

    Energy Technology Data Exchange (ETDEWEB)

    Praus, Petr, E-mail: petr.praus@vsb.cz [Department of Analytical Chemistry and Material Testing, VŠB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava-Poruba (Czech Republic); Regional Materials Science and Technology Centre, VŠB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava (Czech Republic); Svoboda, Ladislav [Department of Analytical Chemistry and Material Testing, VŠB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava-Poruba (Czech Republic); Tokarský, Jonáš [Nanotechnology Centre, VŠB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava-Poruba (Czech Republic); IT4Innovations Centre of Excellence, VŠB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava-Poruba (Czech Republic); Hospodková, Alice [Department of Semiconductors, Institute of Physics ASCR, v. v. i., The Academy of Science of the Czech Republic, Na Slovance 1999/2, 182 21 Prague 8 (Czech Republic); Klemm, Volker [Institute of Materials Science, TU Bergakademie Freiberg, Gustav-Zeuner-Street 5, D-09599 Freiberg (Germany)

    2014-02-15

    Core/shell CdS/ZnS nanoparticles were modelled in the Material Studio environment and synthesized by one-pot procedure. The core CdS radius size and thickness of the ZnS shell composed of 1–3 ZnS monolayers were predicted from the molecular models. From UV–vis absorption spectra of the CdS/ZnS colloid dispersions transition energies of CdS and ZnS nanostructures were calculated. They indicated penetration of electrons and holes from the CdS core into the ZnS shell and relaxation strain in the ZnS shell structure. The transitions energies were used for calculation of the CdS core radius by the Schrödinger equation. Both the relaxation strain in ZnS shells and the size of the CdS core radius were predicted by the molecular modelling. The ZnS shell thickness and a degree of the CdS core coverage were characterized by the photocatalytic decomposition of Methylene Blue (MB) using CdS/ZnS nanoparticles as photocatalysts. The observed kinetic constants of the MB photodecomposition (k{sub obs}) were evaluated and a relationship between k{sub obs} and the ZnS shell thickness was derived. Regression results revealed that 86% of the CdS core surface was covered with ZnS and the average thickness of ZnS shell was about 12% higher than that predicted by molecular modelling.

  20. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

    Science.gov (United States)

    Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

    2005-03-01

    The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree

  1. Non-linear rotation-free shell finite-element models for aortic heart valves.

    Science.gov (United States)

    Gilmanov, Anvar; Stolarski, Henryk; Sotiropoulos, Fotis

    2017-01-04

    Hyperelastic material models have been incorporated in the rotation-free, large deformation, shell finite element (FE) formulation of (Stolarski et al., 2013) and applied to dynamic simulations of aortic heart valve. Two models used in the past in analysis of such problem i.e. the Saint-Venant and May-Newmann-Yin (MNY) material models have been considered and compared. Uniaxial tests for those constitutive equations were performed to verify the formulation and implementation of the models. The issue of leaflets interactions during the closing of the heart valve at the end of systole is considered. The critical role of using non-linear anisotropic model for proper dynamic response of the heart valve especially during the closing phase is demonstrated quantitatively. This work contributes an efficient FE framework for simulating biological tissues and paves the way for high-fidelity flow structure interaction simulations of native and bioprosthetic aortic heart valves. Copyright © 2016. Published by Elsevier Ltd.

  2. A nonlocal shell model for mode transformation in single-walled carbon nanotubes.

    Science.gov (United States)

    Shi, M X; Li, Q M; Huang, Y

    2009-11-11

    A second-order strain gradient nonlocal shell model is established to study the mode transformation in single-walled carbon nanotubes (SWCNTs). Nonlocal length is calibrated carefully for SWCNTs in reference to molecular dynamics (MD) simulations through analysis of nonlocal length effects on the frequencies of the radial breathing mode (RBM) and circumferential flexural modes (CFMs) and its effects on mode transformation. All analyses show that only a negative second-order nonlocal shell model is appropriate to SWCNTs. Nonlocal length is evidently related to vibration modes and the radius-to-thickness ratio. It is found that a nonlocal length is approximately 0.1 nm in an average sense when RBM frequency is concerned. A nonlocal length of 0.122-0.259 nm is indicated for the mode transformation in a selected group of armchair SWCNTs. 2:1 and 1:1 internal resonances are found for the same SWCNT based on different models, which implies that the internal resonance mechanism depends on the model employed. Furthermore, it is shown that an effective thickness of approximately 0.1 nm is more appropriate to SWCNTs than 0.066 nm.

  3. Recombination of open-f-shell tungsten ions

    Science.gov (United States)

    Krantz, C.; Badnell, N. R.; Müller, A.; Schippers, S.; Wolf, A.

    2017-03-01

    We review experimental and theoretical efforts aimed at a detailed understanding of the recombination of electrons with highly charged tungsten ions characterised by an open 4f sub-shell. Highly charged tungsten occurs as a plasma contaminant in ITER-like tokamak experiments, where it acts as an unwanted cooling agent. Modelling of the charge state populations in a plasma requires reliable thermal rate coefficients for charge-changing electron collisions. The electron recombination of medium-charged tungsten species with open 4f sub-shells is especially challenging to compute reliably. Storage-ring experiments have been conducted that yielded recombination rate coefficients at high energy resolution and well-understood systematics. Significant deviations compared to simplified, but prevalent, computational models have been found. A new class of ab initio numerical calculations has been developed that provides reliable predictions of the total plasma recombination rate coefficients for these ions.

  4. 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.

  5. Mapping the Two-Component Atomic Fermi Gas to the Nuclear Shell-Model

    DEFF Research Database (Denmark)

    Özen, C.; Zinner, Nikolaj Thomas

    2014-01-01

    The physics of a two-component cold fermi gas is now frequently addressed in laboratories. Usually this is done for large samples of tens to hundreds of thousands of particles. However, it is now possible to produce few-body systems (1-100 particles) in very tight traps where the shell structure...... of the external potential becomes important. A system of two-species fermionic cold atoms with an attractive zero-range interaction is analogous to a simple model of nucleus in which neutrons and protons interact only through a residual pairing interaction. In this article, we discuss how the problem of a two...

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

    Science.gov (United States)

    Teruya, Eri; Yoshinaga, Naotaka; Higashiyama, Koji

    2015-05-01

    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.

  7. 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.

  8. A lattice Boltzmann study of non-hydrodynamic effects in shell models of turbulence

    Science.gov (United States)

    Benzi, R.; Biferale, L.; Sbragaglia, M.; Succi, S.; Toschi, F.

    2004-10-01

    A lattice Boltzmann scheme simulating the dynamics of shell models of turbulence is developed. The influence of high-order kinetic modes (ghosts) on the dissipative properties of turbulence dynamics is studied. It is analytically found that when ghost fields relax on the same timescale as the hydrodynamic ones, their major effect is a net enhancement of the fluid viscosity. The bare fluid viscosity is recovered by letting ghost fields evolve on a much longer timescale. Analytical results are borne out by high-resolution numerical simulations. These simulations indicate that the hydrodynamic manifold is very robust towards large fluctuations of non-hydrodynamic fields.

  9. 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.

  10. Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.

  11. Shell-model-like Approach (SLAP) for the Nuclear Properties in Relativistic Mean field Theory

    Institute of Scientific and Technical Information of China (English)

    MENG Jie; GUO Jian-you; LIU Lang; ZHANG Shuang-quan

    2006-01-01

    A Shell-model-like approach suggested to treat the pairing correlations in relativistic mean field theory is introduced,in which the occupancies thus obtained have been iterated back into the densities.The formalism and numerical techniques are given in detail.As examples,the ground state properties and low-lying excited states for Ne isotopes are studied.The results thus obtained are compared with the data available.The binding energies,the odd-even staggering,as well as the tendency for the change of the shapes in Ne isotopes are correctly reproduced.

  12. 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 (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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Churakov, S.V

    2005-03-01

    Pyrophyllite, Al{sub 2}[Si{sub 4}O{sub 10}](OH){sub 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{sub 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)

  14. Shielded attractive shell model again: resummed thermodynamic perturbation theory for central force potential

    Science.gov (United States)

    Reščič, J.; Kalyuzhnyi, Y. V.; Cummings, P. T.

    2016-10-01

    The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L * from the range 0  <  L *  <  0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature.

  15. Ternary fission of a heavy nuclear system within a three-center shell model

    Science.gov (United States)

    Karpov, A. V.

    2016-12-01

    Background: Since more than 40 years of theoretical and experimental studies of true ternary fission, one is still quite far from its understanding. The true ternary fission channel, being strongly suppressed by the macroscopic properties of the potential energy, may, however, be present with a significant probability due to shell effects. Purpose: Development of a model for the multidimensional potential energy suitable for analysis of the nucleus-nucleus collisions with the possibility of ternary exit channel. Study of the potential possibility of fission of actinides into three heavy fragments. Method: The asymmetric three-center shell model of deformed nucleus is developed in this paper. The model can be applied for analysis of ternary as well as binary fission processes. Results: The potential energy surfaces for few ternary combinations in the fission channel are calculated for the 252Cf nucleus. Their properties are discussed. Conclusions: The potential energy structures are compared with the experimental observations. It was found that the potential energy has pronounced valleys favorable for ternary fission with formation of doubly magic tin as one of the fragments and two other lighter fragments. The positions of the found fission valleys are in a good agreement with the experimental data.

  16. Anomalous scaling from controlled closure in a shell model of turbulence

    Science.gov (United States)

    L'vov, Victor S.; Pierotti, Daniela; Pomyalov, Anna; Procaccia, Itamar

    2000-04-01

    We present a model of hydrodynamic turbulence for which the program of computing the scaling exponents from first principles can be developed in a controlled fashion. The model consists of N suitably coupled copies of the "Sabra" shell model of turbulence. The couplings are chosen to include two components: random and deterministic, with a relative importance that is characterized by a parameter called ɛ. It is demonstrated, using numerical simulations of up to 25 copies and 28 shells that in the N→∞ limit but for 0advantage that in the N→∞ limit the parameter ɛ can be used to regularize the closure procedure. The main result of this paper is a finite and closed set of scale-invariant equations for the 2nd and 3rd order statistical objects of the theory. This set of equations takes into account terms up to order ɛ4 and neglects terms of order ɛ6. Preliminary analysis of this set of equations indicates a K41 normal scaling at ɛ=0, with a birth of anomalous exponents at larger values of ɛ, in agreement with the numerical simulations.

  17. No-Core Shell Model for 48-Ca, 48-Sc and 48-Ti

    Energy Technology Data Exchange (ETDEWEB)

    Popescu, S; Stoica, S; Vary, J P; Navratil, P

    2004-10-26

    The authors report the first no-core shell model results for {sup 48}Ca, {sup 48}Sc and {sup 48}Ti with derived and modified two-body Hamiltonians. We use an oscillator basis with a limited {bar h}{Omega} range around 40/A{sup 1/3} = 11 MeV and a limited model space up to 1 {bar h}{Omega}. No single-particle energies are used. They find that the charge dependence of the bulk binding energy of eight A = 48 nuclei is reasonably described with an effective Hamiltonian derived from the CD-Bonn interaction while there is an overall underbinding by about 0.4 MeV/nucleon. However, resulting spectra exhibit deficiencies that are anticipated due to: (1) basis space limitations and/or the absence of effective many-body interactions; and, (2) the absence of genuine three-nucleon interactions. They introduce phenomenological modifications to obtain fits to total binding and low-lying spectra. The resulting no-core shell model opens a path for applications to experiments such as the double-beta ({beta}{beta}) decay process.

  18. Anomalous Scaling from Controlled Closure in a Shell Model of Turbulence

    CERN Document Server

    Lvov, V S; Pomyalov, A; Procaccia, I; L'vov, Victor S.; Pierotti, Daniela; Pomyalov, Anna; Procaccia, Itamar

    1998-01-01

    We present a model of hydrodynamic turbulence for which the program of computing the scaling exponents from first principles can be developed in a controlled fashion. The model consists of $N$ suitably coupled copies of the "Sabra" shell model of turbulence. The couplings are chosen to include two components: random and deterministic, with a relative importance that is characterized by a parameter called $\\epsilon$. It is demonstrated, using numerical simulations of up to 25 copies and 28 shells that in the $N\\to functions whose scaling exponents are anomalous. The theoretical calculation of the scaling exponents follows verbatim the closure procedure suggested recently for the Navier-Stokes problem, with the additional advantage that in the $N\\to procedure. The main result of this paper is a finite and closed set of scale-invariant equations for the 2nd and 3rd order statistical objects of the theory. This set of equations takes into account terms up to order $\\epsilon^4$ and neglects terms of order $\\epsilo...

  19. Well-posedness of a model for structural acoustic coupling in a cavity enclosed by a thin cylindrical shell

    Science.gov (United States)

    Banks, H. T.; Smith, R. C.

    1993-01-01

    A fully coupled mathematical model describing the interactions between a vibrating thin cylindrical shell and enclosed acoustic field is presented. Because the model will ultimately be used in control applications involving piezoceramic actuators, the loads and material contributions resulting from piezoceramic patches bonded to the shell are included in the discussion. Theoretical and computational issues lead to the consideration of a weak form of the modeling set of partial differential equations (PDE's) and through the use of a semigroup formulation, well-posedness results for the system model are obtained.

  20. Nuclear structure of low-lying states in 60,62,64,66Zn — A shell model description

    Science.gov (United States)

    Rai, S.; Biswas, A.; Mukherjee, B.

    2016-11-01

    Shell model calculation has been performed for even-even 60,62,64,66Zn using NuShellX code in f5/2pg9/2 model space with two different effective Hamiltonians, viz. JUN45 and jj44b. The low-lying structure is studied up to angular momentum, I = 10ℏ by calculating level energies, reduced transition probabilities, occupation numbers, lifetimes, and quadrupole moments. The results of the calculations are compared with the available experimental data. It is observed that the inclusion of 1g9/2 orbital in the model space is essential to understand nuclear structure in these isotopes. Shell model calculation with an improved set of effective Hamiltonian parameters and inclusion of 1f7/2 orbital in the model space are necessary in order to produce finer agreement with the experimental observations.

  1. Chemical, spectroscopic, and ab initio modelling approach to interfacial reactivity applied to anion retention by siderite; Approche couplee chimique, spectroscopique et de modelisation ab initio a la reactivite de surface: application a la retention des anions par la siderite

    Energy Technology Data Exchange (ETDEWEB)

    Badaut, V.

    2010-07-15

    Among the many radionuclides contained in high-level nuclear waste, {sup 79}Se was identified as a potential threat to the safety of long term underground storage. However, siderite (FeCO{sub 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{sup 3} M) retention experiments by siderite suspensions (75 g/L) at neutral pH in reducing glovebox (5 % H{sub 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{sub 2} or H{sub 2}O on siderite and magnesite (10{sup -14}) perfect surfaces (perfect cleavage plane, whose surface energy is the lowest according

  2. No-core shell model for A = 47 and A = 49

    CERN Document Server

    Negoita, A G; Stoica, S

    2010-01-01

    We apply the no-core shell model to the nuclear structure of odd-mass nuclei straddling $^{48}$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 3-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 osci...

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

    CERN Document Server

    Myo, Takayuki; Toki, Hiroshi; Ikeda, Kiyomi

    2012-01-01

    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 fro...

  4. Anomalous scaling in a non-Gaussian random shell model for passive scalars

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In this paper, we have introduced a shell-model of Kraichnan's passive scalar problem. Different from the original problem, the prescribed random velocity field is non-Gaussian and δ correlated in time, and its introduction is inspired by She and Lév(e)que (Phys. Rev. Lett. 72,336 (1994)). For comparison, we also give the passive scalar advected by the Gaussian random velocity field. The anomalous scaling exponents H(p) of passive scalar advected by these two kinds of random velocities above are determined for structure function with values of p up to 15 by Monte Carlo simulations of the random shell model, with Gear methods used to solve the stochastic differential equations. We find that the H(p) advected by the non-Gaussian random velocity is not more anomalous than that advected by the Gaussian random velocity. Whether the advecting velocity is non-Gaussian or Gaussian, similar scaling exponents of passive scalar are obtained with the same molecular diffusivity.

  5. Shell model method for Gamow-Teller Transitions in heavy, deformed nuclei

    CERN Document Server

    Gao, Z C; Sun, Y; Gao, Zao-Chun; Sun, Yang

    2006-01-01

    A method for calculation of Gamow-Teller transition rates is developed by using the concept of the Projected Shell Model (PSM). The shell model basis is constructed by superimposing angular-momentum-projected multi-quasiparticle configurations, and nuclear wave functions are obtained by digonalizing the two-body interactions in these projected states. Calculation of transition matrix elements in the PSM framework is discussed in detail, and the effects caused by the Gamow-Teller residual forces and by configuration-mixing are studied. With this method, it may become possible to perform a state-by-state calculation for beta-decay and electron-capture rates in heavy, deformed nuclei at finite temperatures. Our first example indicates that, while experimentally known Gamow-Teller transition rates from the ground state of the parent nucleus are reproduced, stronger transitions from some low-lying excited states are predicted to occur, which may considerably enhance the total decay rates once these nuclei are expo...

  6. Towards the modeling of nanoindentation of virus shells: Do substrate adhesion and geometry matter?

    Science.gov (United States)

    Bousquet, Arthur; Dragnea, Bogdan; Tayachi, Manel; Temam, Roger

    2016-12-01

    Soft nanoparticles adsorbing at surfaces undergo deformation and buildup of elastic strain as a consequence of interfacial adhesion of similar magnitude with constitutive interactions. An example is the adsorption of virus particles at surfaces, a phenomenon of central importance for experiments in virus nanoindentation and for understanding of virus entry. The influence of adhesion forces and substrate corrugation on the mechanical response to indentation has not been studied. This is somewhat surprising considering that many single-stranded RNA icosahedral viruses are organized by soft intermolecular interactions while relatively strong adhesion forces are required for virus immobilization for nanoindentation. This article presents numerical simulations via finite elements discretization investigating the deformation of a thick shell in the context of slow evolution linear elasticity and in presence of adhesion interactions with the substrate. We study the influence of the adhesion forces in the deformation of the virus model under axial compression on a flat substrate by comparing the force-displacement curves for a shell having elastic constants relevant to virus capsids with and without adhesion forces derived from the Lennard-Jones potential. Finally, we study the influence of the geometry of the substrate in two-dimensions by comparing deformation of the virus model adsorbed at the cusp between two cylinders with that on a flat surface.

  7. Finite element modeling of power spinning of thin-walled shell with hoop inner rib

    Institute of Scientific and Technical Information of China (English)

    BAI Qian; YANG He; ZHAN Mei

    2008-01-01

    A 3D elasto-plastic finite element(FE) model of power spinning of thin-walled aluminum alloy shell with hoop inner rib was established under software ABAQUS. Key technologies were dealt with reasonably. The reliability of the FE model was verified theoretically and experimentally. The forming process was simulated and studied. The distribution of the thickness and stress, and the variations of spinning force were obtained. The workpiece springback was analyzed with ABAQUS/Standard. The results show that the FE model considering elastic deformation can not only be used to analyze the workpiece springback in the complex spinning process, but also serve as a significant guide to study the local deformation mechanism and choose the reasonable parameters.

  8. Modelling of a shell-and-tube evaporator using the zeotropic mixture R-407C

    Energy Technology Data Exchange (ETDEWEB)

    Necula, H.; Badea, A. [Universite Politecnica de Bucarest (Romania). Faculte d' Energetique; Lallemand, M. [INSA, Villeurbanne (France). Centre de Thermique de Lyon; Marvillet, C. [CEA-Grenoble (France)

    2001-11-01

    This study concerns the steady state modelling of a shell-and-tube evaporator using the zeotropic mixture R-407C. In this local type model, the control volumes are a function of the geometric configuration of the evaporator in which baffles are fitted. The validation of the model has been made by comparison between theoretical and experimental results obtained from an experimental investigation with a refrigerating machine. For test conditions, the flow pattern has been identified from a flow pattern map as being stratified. Theoretical results show the effect of different parameters such as the saturation pressure, the inlet quality, etc. on the local variables (temperature, slip ratio). The effect of leakage on the mixture composition has also been investigated. (author)

  9. 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.

  10. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling; Demixtion et segregation superficielle dans les alliages fer-chrome: de la structure electronique aux modeles thermodynamiques

    Energy Technology Data Exchange (ETDEWEB)

    Levesque, M.

    2010-11-15

    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

  11. Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.

    Science.gov (United States)

    Marjolin, Aude; Gourlaouen, Christophe; Clavaguéra, Carine; Ren, Pengyu Y; Piquemal, Jean-Philip; Dognon, Jean-Pierre

    2014-10-01

    The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA polarizable force field. The calculated first-and second shell hydration numbers, water residence times, and free energies of hydration are consistent with experimental/theoretical values leading to a predictive modeling of f-elements compounds.

  12. Quantum-Shell Corrections to the Finite-Temperature Thomas-Fermi-Dirac Statistical Model of the Atom

    Energy Technology Data Exchange (ETDEWEB)

    Ritchie, A B

    2003-07-22

    Quantum-shell corrections are made directly to the finite-temperature Thomas-Fermi-Dirac statistical model of the atom by a partition of the electronic density into bound and free components. The bound component is calculated using analytic basis functions whose parameters are chosen to minimize the energy. Poisson's equation is solved for the modified density, thereby avoiding the need to solve Schroedinger's equation for a self-consistent field. The shock Hugoniot is calculated for aluminum: shell effects characteristic of quantum self-consistent field models are fully captures by the present model.

  13. The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core

    CERN Document Server

    Gannarelli, C M S; Gillan, M J

    2003-01-01

    We assess the quantitative accuracy of the particle-in-cell (PIC) approximation used in recent ab initio predictions of the thermodynamic properties of hexagonal-close-packed iron at the conditions of the Earth's inner core. The assessment is made by comparing PIC predictions for a range of thermodynamic properties with the results of more exact calculations that avoid the PIC approximation. It is shown that PIC gives very accurate results for some properties, but that it gives an incorrect treatment of anharmonic lattice vibrations. In addition, our assessment does not support recent PIC-based predictions that the hexagonal c/a ratio increases strongly with increasing temperature, and we point out that this casts doubt on a proposed re-interpretation of the elastic anisotropy of the inner core.

  14. The Global Modeling Initiative Assessment Model: Model Description, Integration and Testing of the Transport Shell

    Energy Technology Data Exchange (ETDEWEB)

    Rotman, D.A.; Tannahill, J.R.; Kinnison, D.E.; Connell, P.S.; Bergmann, D.; Proctor, D.; Rodriquez, J.M.; Lin, S.J.; Rood, R.B.; Prather, M.J.; Rasch, P.J.; Considine, D.B.; Ramaroson, R.; Kawa, S.R.

    2000-04-25

    We describe the three dimensional global stratospheric chemistry model developed under the NASA Global Modeling Initiative (GMI) to assess the possible environmental consequences from the emissions of a fleet of proposed high speed civil transport aircraft. This model was developed through a unique collaboration of the members of the GMI team. Team members provided computational modules representing various physical and chemical processes, and analysis of simulation results through extensive comparison to observation. The team members' modules were integrated within a computational framework that allowed transportability and simulations on massively parallel computers. A unique aspect of this model framework is the ability to interchange and intercompare different submodules to assess the sensitivity of numerical algorithms and model assumptions to simulation results. In this paper, we discuss the important attributes of the GMI effort, describe the GMI model computational framework and the numerical modules representing physical and chemical processes. As an application of the concept, we illustrate an analysis of the impact of advection algorithms on the dispersion of a NO{sub y}-like source in the stratosphere which mimics that of a fleet of commercial supersonic transports (High-Speed Civil Transport (HSCT)) flying between 17 and 20 kilometers.

  15. Off-Shell Tachyons

    OpenAIRE

    Tang, Yi-Lei

    2015-01-01

    The idea that the new particles invented in some models beyond the standard model can appear only inside the loops is attractive. In this paper, we fill these loops with off-shell tachyons, leading to a solution of the zero results of the loop diagrams involving the off-shell non-tachyonic particles. We also calculate the Passarino-Veltman $A_0^o$ and $B_0^o$ of the off-shell tachyons.

  16. Ab initio Bogoliubov coupled cluster theory

    Science.gov (United States)

    Signoracci, Angelo; Hagen, Gaute; Duguet, Thomas

    2014-09-01

    Coupled cluster (CC) theory has become a standard method in nuclear theory for realistic ab initio calculations of medium mass nuclei, but remains limited by its requirement of a Slater determinant reference state which reasonably approximates the nuclear system of interest. Extensions of the method, such as equation-of-motion CC, permit the calculation of nuclei with one or two nucleons added or removed from a doubly magic core, yet still only a few dozen nuclei are accessible with modern computational restrictions. In order to extend the applicability of ab initio methods to open-shell systems, the superfluid nature of nuclei must be taken into account. By utilizing Bogoliubov algebra and employing spontaneous symmetry breaking with respect to particle number conservation, superfluid systems can be treated by a single reference state. An ab initio theory to include correlations on top of a Bogoliubov reference state has been developed in the guise of standard CC theory. The formalism and first results of this Bogoliubov coupled cluster theory will be presented to demonstrate the applicability of the method.

  17. Determination of the functional chemical structure of sulphur in asphaltenes using quantum mechanical ab-initio modelling and infra-red techniques

    Energy Technology Data Exchange (ETDEWEB)

    Hovell, Ian; Monte, Marisa de Mello; Coelho, Roberto Rodrigues [Centro de Tecnologia Mineral (CETEM), Rio de Janeiro, RJ (Brazil); Souza, Andre Lopes de [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola de Quimica

    2004-07-01

    In this work a proposed methodology of the characterization of organic sulphur compounds is proposed in agreement with its functionality for the elucidation of asphaltenic structures that contain sulphur. Theoretical Infrared spectra of organic sulphur compounds were modelled using quantum mechanical ab initio Hartree-Fock calculations. Using these spectra it is possible to identify the frequency corresponding to the vibrational transition of the C-S bond of the organic sulphur compounds studied. The experimental IR spectra were studied, of these same compounds, and their respective C-S bond frequencies were obtained. A good comparison was obtained when the theoretical vibrational frequencies when compared with the experimental vibrational frequencies. Finally, this proposed methodology was applied to the experimental deconvoluted DRIFTS, and theoretical spectra of an asphaltene from Brazilian VR's, with the elucidation of the organic sulphur that is present in the average molecule. (author)

  18. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    Directory of Open Access Journals (Sweden)

    Alhassid Y.

    2014-04-01

    Full Text Available The shell model Monte Carlo (SMMC method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes 59−64Ni and of a heavy deformed rare-earth nucleus 162Dy and found them to be in close agreement with various experimental data sets.

  19. Shell-model configuration-interaction description of quadrupole collectivity in Te isotopes

    Science.gov (United States)

    Qi, Chong

    2016-09-01

    Systematic calculations on the spectroscopy and transition properties of even-even Te isotopes are carried out by using the large-scale shell-model configuration-interaction approach with a realistic interaction. These nuclei are of particular interest since their yrast spectra show a vibrational-like equally spaced pattern whereas the few known E 2 transitions show rotational-like behavior. This cannot be explained by available collective models. My calculations reproduce well the equally spaced spectra of those isotopes as well as the constant behavior for the B (E 2 ) values of 114Te. The calculated B (E 2 ) values of neutron-deficient and heavier Te isotopes show contrasting different behaviors along the yrast line. The B (E 2 ) of light isotopes can exhibit a nearly constant behavior up to high spins. It is shown that this is related to the enhanced neutron-proton correlation when approaching N =50 .

  20. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    CERN Document Server

    Alhassid, Y; Liu, S; Mukherjee, A; Nakada, H

    2014-01-01

    The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i) a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii) a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes $^{59-64}$Ni and of a heavy deformed rare-earth nucleus $^{162}$Dy and found them to be in close agreement with various experimental data sets.

  1. Excitation spectra from angular momentum projection of Hartree-Fock states and the configuration-interaction shell-model

    CERN Document Server

    Staker, Joshua T

    2013-01-01

    We make numerical comparison of spectra from angular-momentum projection on Hartree-Fock states with spectra from configuration-interaction nuclear shell-model calculations, all carried out in the same model spaces (in this case the sd, lower pf, and p-sd_5/2 shells) and using the same input Hamiltonians. We find, unsurprisingly, that the low-lying excitation spectra for rotational nuclides are well reproduced, but the spectra for vibrational nuclides, and more generally the complex specta for odd-A and odd-odd nuclides are less well reproduced in detail.

  2. Projected shell model analysis of multi-quasiparticle high-K isomers in sup 1 sup 7 sup 4 Hf

    CERN Document Server

    Zhou Xian Rong; Sun Yang; Long Gui Lu

    2002-01-01

    Multi-quasiparticle high-K states in sup 1 sup 7 sup 4 Hf are studied in the framework of the projected shell model. The calculation reproduces well the observed ground-state band as well as most of the two- and four-quasiparticle rotational bands. Some as yet unobserved high-K isomeric states in sup 1 sup 7 sup 4 Hf are predicted. Possible reasons for the existing discrepancies between calculation and experiment are discussed. It is suggested that the projected shell model may be a useful method for studying multi-quasiparticle high-K isomers and the K-mixing phenomenon in heavy deformed nuclei

  3. Effect of Oh11/2 Level on Shell Model Calculations of 105Sb and 107Sb

    Institute of Scientific and Technical Information of China (English)

    Erdal Dik-men

    2006-01-01

    The full and reduced shell model calculations have been carried out for the light odd-even 105Sb and 10 Sb isotopes. The model space has been chosen as ld5/2, 0g7/2, ld3/2, 2si/2, and Oh11/2 for the full calculations and excluded 0/iii/2 for the reduced calculations. The reduced shell model calculations of 105Sb and 107Sb isotopes are presented for the first time. We obtain the energy spectra for the 105Sb and 107Sb isotopes in the full and reduced model space by using CD-Bonn two-body effective nucleon-nucleon interaction. The resulting energy spectra are compared to the experimental results to understand the effect of the Oh11/2 level on the shell model calculations. We draw conclusions about the right model space in the shell model calculations for the isotopes around the N = Z = 50 region of the periodic table.

  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. Large scale shell model calculations along Z=28 and N=50 closures: towards the doubly-magic 78Ni

    CERN Document Server

    Sieja, K

    2012-01-01

    We present the state-of-the art shell model calculations in a large model space (pf for protons, fpgd for neutrons), which allow to study simultaneously excitations across the Z=28 and N=50 shell gaps. We explore the region in the vicinity of 78Ni, being a subject of intense experimental investigations. Our calculations account correctly for the known low lying excited states in this region, including those which may correspond to cross-shell excitations. We observe the minimum of the N=50 mass gap at Z=32 consistent with experimental data and its further increase towards Z=28, indicating a robustness of the N=50 gap in 78Ni. The evolution of N=50 gap along the nickel chain is shown to bear similarities with what is know in oxygen and calcium chains, providing a new opportunity for the studies of 3-body monopole effects in medium mass nuclei.

  6. Investigation of fine-structure dips in fission-fragment mass distribution: An asymmetric two centre shell model approach

    Science.gov (United States)

    Malik, Sham S.

    2017-04-01

    The fission fragment mass distribution followed by neutron emission is studied for the 208Pb (18O , f) reaction using the asymmetric two centre shell model. The measured mass distribution spectrum reveals new kind of systematics on shell structure and leads to an improved understanding of structure effects in nuclear fission. A detailed investigation of shell effects both in potential and cranking mass parameter has been carried out for explaining the observed fine structure dips (i.e., less probable distributions) corresponding to shell closure (Z = 50 and/or N = 82) of fission fragments and their complementary partners. The available energy states for the decay process are obtained by solving the Schrödinger equation and found that first-five eigenstates are sufficient in reproducing the observed mass distribution spectrum. An outcome of the asymmetric two centre shell model also completely favours the observed claim that ;the total number of emitted neutrons between correlated pairs of fission fragments should not exceed 6;. A complete observed spectrum is obtained by adding the mass distribution yields of all 6-neutron emission channels. This suggests a possible importance of extending these calculations to get new insight into an understanding of the dynamical behaviour of fragment formation in the fission process.

  7. Core-shell Rh-Pt nanocubes: A model for studying compressive strain effects in bimetallic nanocatalysts

    Science.gov (United States)

    Harak, Ethan William

    Shape-controlled bimetallic nanocatalysts often have increased activities and stabilities over their monometallic counterparts due to surface strain effects and electron transfer between the two metals. Here, we demonstrate that the degree of surface strain can be manipulated in shape-controlled nanocrystals through a bimetallic core shell architecture. This ability is achieved in a model core shell Rh Pt nanocube system through control of shell thickness. An increase in the Pt shell thickness leads to more compressive strain, which can increase the Pt 4f7/2 binding energy by as much as 0.13 eV. This change in electronic structure is correlated with a weakening of surface-adsorbate interactions, which we exploit to reduce catalyst poisoning by CO during formic acid electrooxidation. In fact, by precisely controlling the Pt shell thickness, the maximum current density achieved with Rh Pt nanocubes was 3.5 times greater than that achieved with similarly sized Pt nanocubes, with decreased CO generation as well. This system serves as a model for how bimetallic architectures can be used to manipulate the electronic structure of nanoparticle surfaces for efficient catalysis. The strategy employed here should enable the performance of bimetallic nanomaterials comprised of more cost-effective metals to be enhanced as well.

  8. Vibration characteristics of Z-ring-stiffened 60 deg conical shell models of a planetary entry spacecraft

    Science.gov (United States)

    Naumann, E. C.; Mixon, J. S.

    1971-01-01

    An experimental investigation of the vibration characteristics of a 60 deg conical shell model of a planetary entry vehicle is described and the results presented. Model configurations include the shell with or without one or two Z-ring stiffeners and with or without a simulated payload. Tests were conducted with the model clamped at the small diameter and with the model suspended at the simulated payload. Additionally, calculated results obtained from application of several analytical procedures reported in the literature are presented together with comparisons between experimental and calculated frequencies and meridional mode shapes. Generally, very good frequency agreement between experimental and calculated results was obtained for all model configurations. For small values of circumferential mode number, however, the frequency agreement decreased as the number of ring stiffeners increased. Overall agreement between experimental and calculated mode shapes was generally good. The calculated modes usually showed much larger curvatures in the vicinity of the rings than were observed in the experimentally measured mode shapes. Dual resonances associated with modal preference were noted for the shell without Z-ring stiffeners, whereas the addition of stiffeners produced resonances for which the model responded in two or more modes over different sections of the shell length.

  9. Automated protein structure modeling in CASP9 by I-TASSER pipeline combined with QUARK-based ab initio folding and FG-MD-based structure refinement.

    Science.gov (United States)

    Xu, Dong; Zhang, Jian; Roy, Ambrish; Zhang, Yang

    2011-01-01

    I-TASSER is an automated pipeline for protein tertiary structure prediction using multiple threading alignments and iterative structure assembly simulations. In CASP9 experiments, two new algorithms, QUARK and fragment-guided molecular dynamics (FG-MD), were added to the I-TASSER pipeline for improving the structural modeling accuracy. QUARK is a de novo structure prediction algorithm used for structure modeling of proteins that lack detectable template structures. For distantly homologous targets, QUARK models are found useful as a reference structure for selecting good threading alignments and guiding the I-TASSER structure assembly simulations. FG-MD is an atomic-level structural refinement program that uses structural fragments collected from the PDB structures to guide molecular dynamics simulation and improve the local structure of predicted model, including hydrogen-bonding networks, torsion angles, and steric clashes. Despite considerable progress in both the template-based and template-free structure modeling, significant improvements on protein target classification, domain parsing, model selection, and ab initio folding of β-proteins are still needed to further improve the I-TASSER pipeline. Copyright © 2011 Wiley-Liss, Inc.

  10. 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.

  11. Shell Model description of the {beta}{beta} decay of {sup 136}Xe

    Energy Technology Data Exchange (ETDEWEB)

    Caurier, E.; Nowacki, F. [IPHC, IN2P3-CNRS/Universite Louis Pasteur BP 28, F-67037 Strasbourg Cedex 2 (France); Poves, A., E-mail: alfredo.poves@uam.es [Departamento de Fisica Teorica, Universidad Autonoma de Madrid and Instituto de Fisica Teorica, UAM/CSIC, E-28049, Madrid (Spain)

    2012-05-01

    We study in this Letter the double beta decay of {sup 136}Xe with emission of two neutrinos which has been recently measured by the EXO-200 Collaboration. We use the same shell model framework, valence space, and effective interaction that we have already employed in our calculation of the nuclear matrix element (NME) of its neutrinoless double beta decay. Using the quenching factor of the Gamow-Teller operator which is needed to reproduce the very recent high resolution {sup 136}Xe ({sup 3}He, t) {sup 136}Cs data, we obtain a nuclear matrix element M{sup 2{nu}}=0.025 MeV{sup -1} compared with the experimental value M{sup 2{nu}}=0.019(2) MeV{sup -1}.

  12. Variational procedure for nuclear shell-model calculations and energy-variance extrapolation

    CERN Document Server

    Shimizu, Noritaka; Mizusaki, Takahiro; Honma, Michio; Tsunoda, Yusuke; Otsuka, Takaharu

    2012-01-01

    We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational calculation. The wave functions are described as linear combinations of the parity, angular-momentum projected Slater determinants, the energy of which is minimized by the conjugate gradient method obeying the variational principle. The EVE generally works well using the wave functions, but we found some difficult cases where the EVE gives a poor estimation. We discuss the origin of the poor estimation concerning shape coexistence. We found that the appropriate reordering of the Slater determinants allows us to overcome this difficulty and to reduce the uncertainty of the extrapolation.

  13. Testing the spin-cutoff parameterization with shell-model calculations

    CERN Document Server

    Spinella, William M

    2013-01-01

    The nuclear level density, an important input to Hauser-Feshbach calculations, depends not only on excitation energy but also on angular momentum J. The J-dependence of the level density at fixed excitation energy E_x is usually parameterized via the spin-cutoff factor sigma. We carefully test the statistical accuracy of this parameterization for a large number of spectra computed using semi-realistic interactions in the interacting shell model, with a nonlinear least-squares fit of sigma and finding the error bar in sigma. The spin-cutoff parameterization works well as long as there are enough states to be statistical. In turn, the spin-cutoff factor can be related to the average value of J^2 at a fixed excitation energy, and we briefly investigate extracting from a thermal calculation such as one might do via Monte Carlo.

  14. Large-scale shell model study of the newly found isomer in 136La

    Science.gov (United States)

    Teruya, E.; Yoshinaga, N.; Higashiyama, K.; Nishibata, H.; Odahara, A.; Shimoda, T.

    2016-07-01

    The doubly-odd nucleus 136La is theoretically studied in terms of a large-scale shell model. The energy spectrum and transition rates are calculated and compared with the most updated experimental data. The isomerism is investigated for the first 14+ state, which was found to be an isomer in the previous study [Phys. Rev. C 91, 054305 (2015), 10.1103/PhysRevC.91.054305]. It is found that the 14+ state becomes an isomer due to a band crossing of two bands with completely different configurations. The yrast band with the (ν h11/2 -1⊗π h11 /2 ) configuration is investigated, revealing a staggering nature in M 1 transition rates.

  15. Shell-model calculations in 132Sn and 208Pb regions with low-momentum interactions

    CERN Document Server

    Gargano, A; Covello, A; Itaco, N

    2009-01-01

    We discuss shell-model calculations based on the use of low-momentum interactions derived from the free-space nucleon-nucleon potential. A main feature of this approach is the construction of a smooth potential, V-low-k, defined within a given momentum cutoff. As a practical application of the theoretical framework, we present some selected results of our current study of nuclei around doubly magic 132Sn and 208Pb which have been obtained starting from the CD-Bonn potential. Focusing attention on the similarity between the spectroscopy of these two regions, we show that it emerges quite naturally from our effective interactions without use of any adjustable parameter.

  16. Shell model yrast states in the N=79 nuclei [sup 141]Sm and [sup 143]Gd

    Energy Technology Data Exchange (ETDEWEB)

    Lach, M. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Kleinheinz, P. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Blomqvist, J. (Manne Siegbahninstitutet foer Fysik, Stockholm (Sweden)); Ercan, A. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Haehn, H.J. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Wahner, D. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Julin, R. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Zupancic, M. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); Cigoroglu, F. (Institut fuer Kernphysik, Forschungszentrum Juelich (Germany)); De Angelis, G.

    1993-06-01

    In ([alpha],5n) in-beam [gamma]- and electron measurements we have established high-spin states in the 3-neutronhole nuclei [sup 141]Sm and [sup 143]Gd. Observed energy levels below 4 MeV are interpreted in terms of shell model configurations where the odd h[sub 11/2] neutron hole couples to the N=80 core excitations containing one h[sub 11/2] proton particle or one h[sub 11/2] neutron hole. Higher-lying yrast states are built on a 23/2[sup -] level at approx 3.2 MeV probably involving the [pi]h[sup 2][sub 11/2][nu]h[sup -1][sub 11/2] configuration. (orig.)

  17. Natural frequencies and buckling of pressurized nanotubes using shear deformable nonlocal shell model

    Energy Technology Data Exchange (ETDEWEB)

    Firouz-Abadi, R. D.; Fotouhi, M. M.; Permoon, M. R.; Haddadpour, H. [Sharif University of Technology, Tehran (Iran, Islamic Republic of)

    2012-02-15

    The small-scale effect on the natural frequencies and buckling of pressurized nanotubes is investigated in this study. Based on the firstorder shear deformable shell theory, the nonlocal theory of elasticity is used to account for the small-scale effect and the governing equations of motion are obtained. Applying modal analysis technique and based on Galerkin's method a procedure is proposed to obtain natural frequencies of vibrations. For the case of nanotubes with simply supported boundary conditions, explicit expressions are obtained which establish the dependency of the natural frequencies and buckling loads of the nanotube on the small-scale parameter and natural frequencies obtained by local continuum mechanics. The obtained solutions generalize the results of nano-bar and -beam models and are verified by the literature. Based on several numerical studies some conclusions are drawn about the small-scale effect on the natural frequencies and buckling pressure of the nanotubes.

  18. Description of the proton and neutron radiative capture reactions in the Gamow shell model

    CERN Document Server

    Fossez, K; Płoszajczak, M; Jaganathen, Y

    2015-01-01

    We formulate the Gamow shell model (GSM) in coupled-channel (CC) representation for the description of proton/neutron radiative capture reactions and present the first application of this new formalism for the calculation of cross-sections in mirror reactions 7Be(p,gamma)8B and 7Li(n,gamma)8Li. The GSM-CC formalism is applied to a translationally-invariant Hamiltonian with an effective finite-range two-body interaction. Reactions channels are built by GSM wave functions for the ground state 3/2- and the first excited state 1/2- of 7Be/7Li and the proton/neutron wave function expanded in different partial waves.

  19. Study of neutron-rich Mo isotopes by the projected shell model approach

    Indian Academy of Sciences (India)

    Gopal Krishan; Rawan Kumar; Rani Devi; S K Khosa

    2014-09-01

    The projected shell model (PSM) calculations have been performed for the neutron-rich even–even 102−110Mo and odd–even 103−109Mo isotopes. The present calculation reproduces the available experimental data on the yrast bands. In case of even–even nuclei, the structure of yrast bands is analysed and electromagnetic quantities are compared with the available experimental data. The -factors have been predicted for high spin states. For the odd-neutron nuclei, the structures of yrast positive- and negative-parity bands are analysed and found to be in reasonable agreement with the experiments for 103−107Mo. The disagreement of the calculated and observed plots for energy staggering quantity clearly establishes the occurrence of sizable triaxiality in 103,105Mo and also predicts a decrease in the quantum of triaxiality with increasing neutron number and angular momentum for odd mass neutron-rich Mo isotopes.

  20. Shell Model for Elastic and Thermodynamic Properties of Gallium Nitride with Hexagonal Wurtzite Structure

    Institute of Scientific and Technical Information of China (English)

    CHENG Yan; TU Ya-Jing; ZENG Zhao-Yi; GOU Qing-Quan

    2008-01-01

    Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure (w-GaN) at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Cp on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young's modulus E, Poisson's ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.

  1. Infrared length scale and extrapolations for the no-core shell model

    CERN Document Server

    Wendt, K A; Papenbrock, T; Sääf, D

    2015-01-01

    We precisely determine the infrared (IR) length scale of the no-core shell model (NCSM). In the NCSM, the $A$-body Hilbert space is truncated by the total energy, and the IR length can be determined by equating the intrinsic kinetic energy of $A$ nucleons in the NCSM space to that of $A$ nucleons in a $3(A-1)$-dimensional hyper-radial well with a Dirichlet boundary condition for the hyper radius. We demonstrate that this procedure indeed yields a very precise IR length by performing large-scale NCSM calculations for $^{6}$Li. We apply our result and perform accurate IR extrapolations for bound states of $^{4}$He, $^{6}$He, $^{6}$Li, $^{7}$Li. We also attempt to extrapolate NCSM results for $^{10}$B and $^{16}$O with bare interactions from chiral effective field theory over tens of MeV.

  2. A finite-temperature Hartree-Fock code for shell-model Hamiltonians

    Science.gov (United States)

    Bertsch, G. F.; Mehlhaff, J. M.

    2016-10-01

    The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.

  3. Application of shell model in molecular dynamics simulation to MgO

    Institute of Scientific and Technical Information of China (English)

    Liu Zi-Jiang; Cheng Xin-Lu; Chen Xiang-Rong; Zhang Hong; Lu Lai-Yu

    2004-01-01

    The P-V-T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P-V-T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.

  4. 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.)

  5. The structure of the spherical tensor forces in the USD and GXPFIA shell model Hamiltonians%The structure of the spherical tensor forces in the USD and GXPFIA shell model Hamiltonians

    Institute of Scientific and Technical Information of China (English)

    王韩奎; 高早春; 陈永寿; 郭建友; 陈永静; 图雅

    2011-01-01

    The realistic shell model Hamiltonians, USD and GXPF1A, have been transformed from the particle-particle (normal) representation to the particle-hole representation (multipole-multipole) by using the known formulation in Ref. [1]. The obtained multipole-m

  6. A statistical model for monitoring shell disease in inshore lobster fisheries: A case study in Long Island Sound.

    Science.gov (United States)

    Tanaka, Kisei R; Belknap, Samuel L; Homola, Jared J; Chen, Yong

    2017-01-01

    The expansion of shell disease is an emerging threat to the inshore lobster fisheries in the northeastern United States. The development of models to improve the efficiency and precision of existing monitoring programs is advocated as an important step in mitigating its harmful effects. The objective of this study is to construct a statistical model that could enhance the existing monitoring effort through (1) identification of potential disease-associated abiotic and biotic factors, and (2) estimation of spatial variation in disease prevalence in the lobster fishery. A delta-generalized additive modeling (GAM) approach was applied using bottom trawl survey data collected from 2001-2013 in Long Island Sound, a tidal estuary between New York and Connecticut states. Spatial distribution of shell disease prevalence was found to be strongly influenced by the interactive effects of latitude and longitude, possibly indicative of a geographic origin of shell disease. Bottom temperature, bottom salinity, and depth were also important factors affecting the spatial variability in shell disease prevalence. The delta-GAM projected high disease prevalence in non-surveyed locations. Additionally, a potential spatial discrepancy was found between modeled disease hotspots and survey-based gravity centers of disease prevalence. This study provides a modeling framework to enhance research, monitoring and management of emerging and continuing marine disease threats.

  7. Network-Forming Nanoclusters in Binary As-S/Se Glasses: From Ab Initio Quantum Chemical Modeling to Experimental Evidences

    Science.gov (United States)

    Hyla, M.

    2017-01-01

    Network-forming As2(S/Se)m nanoclusters are employed to recognize expected variations in a vicinity of some remarkable compositions in binary As-Se/S glassy systems accepted as signatures of optimally constrained intermediate topological phases in earlier temperature-modulated differential scanning calorimetry experiments. The ab initio quantum chemical calculations performed using the cation-interlinking network cluster approach show similar oscillating character in tendency to local chemical decomposition but obvious step-like behavior in preference to global phase separation on boundary chemical compounds (pure chalcogen and stoichiometric arsenic chalcogenides). The onsets of stability are defined for chalcogen-rich glasses, these being connected with As2Se5 ( Z = 2.29) and As2S6 ( Z = 2.25) nanoclusters for As-Se and As-S glasses, respectively. The physical aging effects result preferentially from global phase separation in As-S glass system due to high localization of covalent bonding and local demixing on neighboring As2Sem+1 and As2Sem-1 nanoclusters in As-Se system. These nanoclusters well explain the lower limits of reversibility windows in temperature-modulated differential scanning calorimetry, but they cannot be accepted as signatures of topological phase transitions in respect to the rigidity theory.

  8. Atomistic and Ab initio modeling of CaAl2O4 high-pressure polymorphs under Earth's mantle conditions

    Science.gov (United States)

    Eremin, N. N.; Grechanovsky, A. E.; Marchenko, E. I.

    2016-05-01

    Semi-empirical and ab initio theoretical investigation of crystal structure geometry, interatomic distances, phase densities and elastic properties for some CaAl2O4 phases under pressures up to 200 GPa was performed. Two independent simulation methods predicted the appearance of a still unknown super-dense CaAl2O4 modification. In this structure, the Al coordination polyhedron might be described as distorted one with seven vertices. Ca atoms were situated inside polyhedra with ten vertices and Ca-O distances from 1.96 to 2.49 Å. It became the densest modification under pressures of 170 GPa (density functional theory prediction) or 150 GPa (semi-empirical prediction). Both approaches indicated that this super-dense CaAl2O4 modification with a "stuffed α-PbO2" type structure could be a probable candidate for mutual accumulation of Ca and Al in the lower mantle. The existence of this phase can be verified experimentally using high pressure techniques.

  9. Recombination centers in 4H-SiC investigated by electrically detected magnetic resonance and ab initio modeling

    Science.gov (United States)

    Cottom, J.; Gruber, G.; Hadley, P.; Koch, M.; Pobegen, G.; Aichinger, T.; Shluger, A.

    2016-05-01

    Electrically detected magnetic resonance (EDMR) is a powerful technique for the observation and categorization of paramagnetic defects within semiconductors. The interpretation of the recorded EDMR spectra has long proved to be challenging. Here, defect spectra are identified by comparing EDMR measurements with extensive ab initio calculations. The defect identification is based upon the defect symmetry and the form of the hyperfine (HF) structure. A full description is given of how an accurate spectrum can be generated from the theoretical data by considering some thousand individual HF contributions out of some billion possibilities. This approach is illustrated with a defect observed in nitrogen implanted silicon carbide (SiC). Nitrogen implantation is a high energy process that gives rise to a high defect concentration. The majority of these defects are removed during the dopant activation anneal, shifting the interstitial nitrogen to the desired substitutional lattice sites, where they act as shallow donors. EDMR shows that a deep-level defect persists after the dopant activation anneal. This defect is characterized as having a g c ∥ B = 2.0054 ( 4 ) and g c ⊥ B = 2.0006 ( 4 ) , with pronounced hyperfine shoulder peaks with a 13 G peak to peak separation. The nitrogen at a carbon site next to a silicon vacancy ( N C V Si ) center is identified as the persistent deep-level defect responsible for the observed EDMR signal and the associated dopant deactivation.

  10. Static analysis of reinforced thin-walled plates and shells by means of finite element models

    Science.gov (United States)

    Carrera, E.; Zappino, E.; Cavallo, T.

    2016-03-01

    In this paper, variable kinematic one-dimensional (1D) structural models have been used to analyze thin-walled structures with longitudinal stiffeners and static loads. These theories have hierarchical features and are based on the Carrera Unified Formulation (CUF). CUF describes the displacement field of a slender structure as the product of two function expansions, one over the cross-sectional coordinates, Taylor (TE) or Lagrange (LE) expansions were used here, and one along the beam axis. The results obtained using the refined 1D models have been compared with those from classical finite element analyses that make use of plates/shells and solids elements. The performances of classical and refined structural models have been compared in terms of accuracy and computational costs. The results show that the use of the LE over the cross-section allows the strain/stress fields to be evaluated accurately for all the structural components. The comparisons with the results obtained using the classical models highlight how, the use of 1D refined models, allows the number of degrees of freedom (DOF) to be reduced, meanwhile, the accuracy of the results can be preserved.

  11. An high order Mixed Interpolation Tensorial Components (MITC) shell element approach for modeling the buckling behavior of delaminated composites

    DEFF Research Database (Denmark)

    Gaiotti, Marco; Rizzo, Cesare M.; Branner, Kim

    2014-01-01

    of composite laminates of wind turbine blades, results were found valuable for the marine industry as well, because similar laminates are used for the hull shell and stiffeners. Systematic calculations were carried out to assess the effects of an embedded delamination on the buckling load, varying the size...... and through thickness position of the delamination. Different finite element modeling strategies were considered and validated against the experimental results. The one applying the 9 nodes MITC shell elements was found matching the experimental data despite failure modes were different for the two...

  12. Synthesis and characterization of model silica-gold core-shell nanohybrid systems to demonstrate plasmonic enhancement of fluorescence

    Science.gov (United States)

    Roy, Shibsekhar; Dixit, Chandra K.; Woolley, Robert; O'Kennedy, Richard; McDonagh, Colette

    2012-08-01

    In this work, gold-silica plasmonic nanohybrids have been synthesized as model systems which enable tuning of dye fluorescence enhancement/quenching interactions. For each system, a dye-doped silica core is surrounded by a 15 nm spacer region, which in turn is surrounded by gold nanoparticles (GNPs). The GNPs are either covalently conjugated via mercapto silanization to the spacer or encapsulated in a separate external silica shell. The intermediate spacer region can be either dye doped or left undoped to enable quenching and plasmonic enhancement effects respectively. The study indicates that there is a larger enhancement effect when GNPs are encapsulated in the outer shell compared to the system of external conjugation. This is due to the environmental shielding provided by shell encapsulation compared to the exposure of the GNPs to the solvent environment for the externally conjugated system. The fluorescence signal enhancement of the nanohybrid systems was evaluated using a standard HRP-anti-HRP fluorescence based assay platform.

  13. Shell Model Embedded in the Continuum for Binding Systematics in Neutron-Rich Isotopes of Oxygen and Fluor

    CERN Document Server

    Luo, Y; Ploszajczak, M; Michel, N

    2002-01-01

    Continuum coupling correction to binding energies in the neutron rich oxygen and fluorine isotopes is studied using the Shell Model Embedded in the Continuum. We discuss the importance of different effects, such as the position of one-neutron emission threshold, the effective interaction or the number of valence particles on the magnitude of this correction.

  14. 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.)

  15. Description of collective and quasiparticle excitations in deformed actinide nuclei: The first application of the Heavy Shell Model

    CERN Document Server

    Cui, Ji-Wei; Chen, Fang-Qi; Sun, Yang; Wu, Cheng-Li; Gao, Zao-Chun

    2014-01-01

    The Heavy Shell Model (HSM) (Y. Sun and C.-L. Wu, Phys. Rev. C 68, 024315 (2003)) was proposed to take the advantages of two existing models, the projected shell model (PSM) and the Fermion Dynamical Symmetry Model (FDSM). To construct HSM, one extends the PSM by adding collective D-pairs into the intrinsic basis. The HSM is expected to describe simultaneously low-lying collective and quasi-particle excitations in deformed nuclei, and still keeps the model space tractable even for the heaviest systems. As the first numerical realization of the HSM, we study systematically the band structures for some deformed actinide nuclei, with a model space including up to 4-quasiparticle and 1-D-pair configurations. The calculated energy levels for the ground- state bands, the collective bands such as {\\beta} - and {\\gamma} -bands, and some quasiparticle bands agree well with known experimental data. Some low-lying quasiparticle bands are predicted, awaiting experimental confirmation.

  16. Mathematical Modeling of Dual Layer Shell Type Recuperation System for Biogas Dehumidification

    Science.gov (United States)

    Gendelis, S.; Timuhins, A.; Laizans, A.; Bandeniece, L.

    2015-12-01

    The main aim of the current paper is to create a mathematical model for dual layer shell type recuperation system, which allows reducing the heat losses from the biomass digester and water amount in the biogas without any additional mechanical or chemical components. The idea of this system is to reduce the temperature of the outflowing gas by creating two-layered counter-flow heat exchanger around the walls of biogas digester, thus increasing a thermal resistance and the gas temperature, resulting in a condensation on a colder surface. Complex mathematical model, including surface condensation, is developed for this type of biogas dehumidifier and the parameter study is carried out for a wide range of parameters. The model is reduced to 1D case to make numerical calculations faster. It is shown that latent heat of condensation is very important for the total heat balance and the condensation rate is highly dependent on insulation between layers and outside temperature. Modelling results allow finding optimal geometrical parameters for the known gas flow and predicting the condensation rate for different system setups and seasons.

  17. Panel Stiffener Debonding Analysis using a Shell/3D Modeling Technique

    Science.gov (United States)

    Krueger, Ronald; Ratcliffe, James G.; Minguet, Pierre J.

    2008-01-01

    A shear loaded, stringer reinforced composite panel is analyzed to evaluate the fidelity of computational fracture mechanics analyses of complex structures. Shear loading causes the panel to buckle. The resulting out -of-plane deformations initiate skin/stringer separation at the location of an embedded defect. The panel and surrounding load fixture were modeled with shell elements. A small section of the stringer foot, web and noodle as well as the panel skin near the delamination front were modeled with a local 3D solid model. Across the width of the stringer fo to, the mixed-mode strain energy release rates were calculated using the virtual crack closure technique. A failure index was calculated by correlating the results with a mixed-mode failure criterion of the graphite/epoxy material. The objective was to study the effect of the fidelity of the local 3D finite element model on the computed mixed-mode strain energy release rates and the failure index.

  18. Ab initio modeling of steady-state and time-dependent charge transport in hole-only α-NPD devices

    Science.gov (United States)

    Liu, Feilong; Massé, Andrea; Friederich, Pascal; Symalla, Franz; Nitsche, Robert; Wenzel, Wolfgang; Coehoorn, Reinder; Bobbert, Peter A.

    2016-12-01

    We present an ab initio modeling study of steady-state and time-dependent charge transport in hole-only devices of the amorphous molecular semiconductor α-NPD [N ,N'-Di(1 -naphthyl)-N ,N'-diphenyl-(1 ,1'-biphenyl)-4 ,4'-diamine] . The study is based on the microscopic information obtained from atomistic simulations of the morphology and density functional theory calculations of the molecular hole energies, reorganization energies, and transfer integrals. Using stochastic approaches, the microscopic information obtained in simulation boxes at a length scale of ˜10 nm is expanded and employed in one-dimensional (1D) and three-dimensional (3D) master-equation modeling of the charge transport at the device scale of ˜100 nm. Without any fit parameter, predicted current density-voltage and impedance spectroscopy data obtained with the 3D modeling are in very good agreement with measured data on devices with different α-NPD layer thicknesses in a wide range of temperatures, bias voltages, and frequencies. Similarly good results are obtained with the computationally much more efficient 1D modeling after optimizing a hopping prefactor.

  19. Emergence of rotational bands in ab initio no-core configuration interaction calculations

    CERN Document Server

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

    2015-01-01

    Rotational bands have been observed to emerge in ab initio no-core configuration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. We investigate the ab initio emergence of nuclear rotation in the Be isotopes, focusing on 9Be for illustration, and make use of basis extrapolation methods to obtain ab initio predictions of rotational band parameters for comparison with experiment. We find robust signatures for rotational motion, which reproduce both qualitative and quantitative features of the experimentally observed bands.

  20. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.

    Science.gov (United States)

    Liu, Haiyan; Lu, Zhenyu; Cisneros, G Andres; Yang, Weitao

    2004-07-08

    The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in gas phase, the iterative quantum mechanical/molecular mechanical (QM/MM) optimization method developed earlier in our laboratory and the introduction of a new metric defining the distance between different structures in the configuration space. In this method we represent the reaction path by a discrete set of structures. For each structure we partition the atoms into a core set that usually includes the QM subsystem and an environment set that usually includes the MM subsystem. These two sets are optimized iteratively: the core set is optimized to approximate the reaction path while the environment set is optimized to the corresponding energy minimum. In the optimization of the core set of atoms for the reaction path, we introduce a new metric to define the distances between the points on the reaction path, which excludes the soft degrees of freedom from the environment set and includes extra weights on coordinates describing chemical changes. Because the reaction path is represented by discrete structures and the optimization for each can be performed individually with very limited coupling, our method can be executed in a natural and efficient parallelization, with each processor handling one of the structures. We demonstrate the applicability and efficiency of our method by testing it on two systems previously studied by our group, triosephosphate isomerase and 4-oxalocrotonate tautomerase. In both cases the minimum energy paths for both enzymes agree with the previously reported paths.

  1. Ab initio calculation of the potential bubble nucleus 34Si

    Science.gov (United States)

    Duguet, T.; Somà, V.; Lecluse, S.; Barbieri, C.; Navrátil, P.

    2017-03-01

    Background: The possibility that an unconventional depletion (referred to as a "bubble") occurs in the center of the charge density distribution of certain nuclei due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. Based on a mean-field rationale, a correlation between the occurrence of such a semibubble and an anomalously weak splitting between low angular-momentum spin-orbit partners has been further conjectured. Energy density functional and valence-space shell model calculations have been performed to identify and characterize the best candidates, among which 34Si appears as a particularly interesting case. While the experimental determination of the charge density distribution of the unstable 34Si is currently out of reach, (d ,p ) experiments on this nucleus have been performed recently to test the correlation between the presence of a bubble and an anomalously weak 1 /2--3 /2- splitting in the spectrum of 35Si as compared to 37S. Purpose: We study the potential bubble structure of 34Si on the basis of the state-of-the-art ab initio self-consistent Green's function many-body method. Methods: We perform the first ab initio calculations of 34Si and 36S. In addition to binding energies, the first observables of interest are the charge density distribution and the charge root-mean-square radius for which experimental data exist in 36S. The next observable of interest is the low-lying spectroscopy of 35Si and 37S obtained from (d ,p ) experiments along with the spectroscopy of 33Al and 35P obtained from knock-out experiments. The interpretation in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input internucleon interactions. The convergence of the results with respect to the truncation of the many-body expansion, i.e., with respect to

  2. 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_18^2+ ...

  3. Phase field modeling of brittle fracture for enhanced assumed strain shells at large deformations: formulation and finite element implementation

    Science.gov (United States)

    Reinoso, J.; Paggi, M.; Linder, C.

    2017-02-01

    Fracture of technological thin-walled components can notably limit the performance of their corresponding engineering systems. With the aim of achieving reliable fracture predictions of thin structures, this work presents a new phase field model of brittle fracture for large deformation analysis of shells relying on a mixed enhanced assumed strain (EAS) formulation. The kinematic description of the shell body is constructed according to the solid shell concept. This enables the use of fully three-dimensional constitutive models for the material. The proposed phase field formulation integrates the use of the (EAS) method to alleviate locking pathologies, especially Poisson thickness and volumetric locking. This technique is further combined with the assumed natural strain method to efficiently derive a locking-free solid shell element. On the computational side, a fully coupled monolithic framework is consistently formulated. Specific details regarding the corresponding finite element formulation and the main aspects associated with its implementation in the general purpose packages FEAP and ABAQUS are addressed. Finally, the applicability of the current strategy is demonstrated through several numerical examples involving different loading conditions, and including linear and nonlinear hyperelastic constitutive models.

  4. Phase field modeling of brittle fracture for enhanced assumed strain shells at large deformations: formulation and finite element implementation

    Science.gov (United States)

    Reinoso, J.; Paggi, M.; Linder, C.

    2017-06-01

    Fracture of technological thin-walled components can notably limit the performance of their corresponding engineering systems. With the aim of achieving reliable fracture predictions of thin structures, this work presents a new phase field model of brittle fracture for large deformation analysis of shells relying on a mixed enhanced assumed strain (EAS) formulation. The kinematic description of the shell body is constructed according to the solid shell concept. This enables the use of fully three-dimensional constitutive models for the material. The proposed phase field formulation integrates the use of the (EAS) method to alleviate locking pathologies, especially Poisson thickness and volumetric locking. This technique is further combined with the assumed natural strain method to efficiently derive a locking-free solid shell element. On the computational side, a fully coupled monolithic framework is consistently formulated. Specific details regarding the corresponding finite element formulation and the main aspects associated with its implementation in the general purpose packages FEAP and ABAQUS are addressed. Finally, the applicability of the current strategy is demonstrated through several numerical examples involving different loading conditions, and including linear and nonlinear hyperelastic constitutive models.

  5. Understanding emergent collectivity and clustering in nuclei from a symmetry-based no-core shell-model perspective

    CERN Document Server

    Dreyfuss, A C; Dytrych, T; Draayer, J P; Baker, R B; Deibel, C M; Bahri, C

    2016-01-01

    We present a detailed discussion of the structure of the low-lying positive-parity energy spectrum of $^{12}$C from a no-core shell-model perspective. The approach utilizes a fraction of the usual shell-model space and extends its multi-shell reach via the symmetry-based no-core symplectic shell model (NCSpM) with a simple, physically-informed effective interaction. We focus on the ground-state rotational band, the Hoyle state and its $2^+$ and $4^+$ excitations, as well as the giant monopole $0^+$ resonance, which is a vibrational breathing mode of the ground state. This, in turn, allows us to address the open question about the structure of the Hoyle state and its rotational band. In particular, we find that the Hoyle state is best described through deformed prolate collective modes rather than vibrational modes, while we show that the higher-lying giant monopole $0^+$ resonance resembles the oblate deformation of the $^{12}$C ground state. In addition, we identify the giant monopole $0^+$ and quadrupole $2...

  6. 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

  7. General N=2 supersymmetric quantum mechanical model: Supervariable approach to its off-shell nilpotent symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Krishna, S., E-mail: skrishna.bhu@gmail.com [Physics Department, Centre of Advanced Studies, Banaras Hindu University (BHU), Varanasi-221 005 (India); Shukla, A., E-mail: ashukla038@gmail.com [Physics Department, Centre of Advanced Studies, Banaras Hindu University (BHU), Varanasi-221 005 (India); Malik, R.P., E-mail: rpmalik1995@gmail.com [Physics Department, Centre of Advanced Studies, Banaras Hindu University (BHU), Varanasi-221 005 (India); DST-CIMS, Faculty of Science, BHU-Varanasi-221 005 (India)

    2014-12-15

    Using the supersymmetric (SUSY) invariant restrictions on the (anti-)chiral supervariables, we derive the off-shell nilpotent symmetries of the general one (0+1)-dimensional N=2 SUSY quantum mechanical (QM) model which is considered on a (1, 2)-dimensional supermanifold (parametrized by a bosonic variable t and a pair of Grassmannian variables θ and θ-bar with θ{sup 2}=(θ-bar){sup 2}=0,θ(θ-bar)+(θ-bar)θ=0). We provide the geometrical meanings to the two SUSY transformations of our present theory which are valid for any arbitrary type of superpotential. We express the conserved charges and Lagrangian of the theory in terms of the supervariables (that are obtained after the application of SUSY invariant restrictions) and provide the geometrical interpretation for the nilpotency property and SUSY invariance of the Lagrangian for the general N=2 SUSY quantum theory. We also comment on the mathematical interpretation of the above symmetry transformations. - Highlights: • A novel method has been proposed for the derivation of N=2 SUSY transformations. • General N=2 SUSY quantum mechanical (QM) model with a general superpotential, is considered. • The above SUSY QM model is generalized onto a (1, 2)-dimensional supermanifold. • SUSY invariant restrictions are imposed on the (anti-)chiral supervariables. • Geometrical meaning of the nilpotency property is provided.

  8. Kinetics modelling of Cu(II) biosorption on to coconut shell and Moringa oleifera seeds from tropical regions.

    Science.gov (United States)

    Acheampong, Mike A; Pereira, Joana P C; Meulepas, Roel J W; Lens, Piet N L

    2012-01-01

    Adsorption kinetic studies are of great significance in evaluating the performance of a given adsorbent and gaining insight into the underlying mechanism. This work investigated the sorption kinetics of Cu(II) on to coconut shell and Moringa oleifera seeds using batch techniques. To understand the mechanisms of the biosorption process and the potential rate-controlling steps, kinetic models were used to fit the experimental data. The results indicate that kinetic data were best described by the pseudo-second-order model with correlation coefficients (R2) of 0.9974 and 0.9958 for the coconut shell and Moringa oleifera seeds, respectively. The initial sorption rates obtained for coconut shell and Moringa oleifera seeds were 9.6395 x 10(-3) and 8.3292 x 10(-2) mg g(-1) min(-1), respectively. The values of the mass transfer coefficients obtained for coconut shell (1.2106 x 10(-3) cm s(-1)) and Moringa oleifera seeds (8.965 x 10(-4) cm s(-1)) indicate that the transport of Cu(II) from the bulk liquid to the solid phase was quite fast for both materials investigated. The results indicate that intraparticle diffusion controls the rate of sorption in this study; however, film diffusion cannot be neglected, especially at the initial stage of sorption.

  9. Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Kemege, Kyle E.; Hickey, John M.; Lovell, Scott; Battaile, Kevin P.; Zhang, Yang; Hefty, P. Scott (Michigan); (Kansas); (HWMRI)

    2012-02-13

    Chlamydia trachomatis is a medically important pathogen that encodes a relatively high percentage of proteins with unknown function. The three-dimensional structure of a protein can be very informative regarding the protein's functional characteristics; however, determining protein structures experimentally can be very challenging. Computational methods that model protein structures with sufficient accuracy to facilitate functional studies have had notable successes. To evaluate the accuracy and potential impact of computational protein structure modeling of hypothetical proteins encoded by Chlamydia, a successful computational method termed I-TASSER was utilized to model the three-dimensional structure of a hypothetical protein encoded by open reading frame (ORF) CT296. CT296 has been reported to exhibit functional properties of a divalent cation transcription repressor (DcrA), with similarity to the Escherichia coli iron-responsive transcriptional repressor, Fur. Unexpectedly, the I-TASSER model of CT296 exhibited no structural similarity to any DNA-interacting proteins or motifs. To validate the I-TASSER-generated model, the structure of CT296 was solved experimentally using X-ray crystallography. Impressively, the ab initio I-TASSER-generated model closely matched (2.72-{angstrom} C{alpha} root mean square deviation [RMSD]) the high-resolution (1.8-{angstrom}) crystal structure of CT296. Modeled and experimentally determined structures of CT296 share structural characteristics of non-heme Fe(II) 2-oxoglutarate-dependent enzymes, although key enzymatic residues are not conserved, suggesting a unique biochemical process is likely associated with CT296 function. Additionally, functional analyses did not support prior reports that CT296 has properties shared with divalent cation repressors such as Fur.

  10. Investigation of acoustic scale effects and boundary effects for the similitude model of underwater complex shell-structure

    Institute of Scientific and Technical Information of China (English)

    WANG San-de; YANG De-sen; LIU Ning

    2007-01-01

    In this paper, the acoustic scale effects and boundary effects for the similitude model of underwater complex shell-structure are investigated. The similitude conditions and relations between the similitude model and its prototype were studied in the references This paper investigates the acoustic scale effects for the similitude model, which are influenced by loss factor, shear and rotatory inertia. At the same time, the boundary effects which are influenced by surface sound reflection are investigated in the experiment of similitude model. The results show that the acoustic scale effects may be controlled with model designing, the boundary effects can be controlled with experimental designing between the similitude model and its prototype.

  11. Collapse of the random phase approximation: examples and counter-examples from the shell model

    CERN Document Server

    Johnson, Calvin W

    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 wavefunction: 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 non-trivial examples of both first- and second-order transitions in a uniform model, the interacting shell-model, where we can compare to exact numerical results.

  12. The relativistic consistent angular-momentum projected shell model study of the N=Z nucleus 52Fe

    Institute of Scientific and Technical Information of China (English)

    LI YanSong; LONG GuiLu

    2009-01-01

    The relativistic consistent angular-momentum projected shell model (RECAPS) is used in the study of the structure and electromagnetic transitions of the low-lying states in the N=Z nucleus 52Fe.The model calculations show a reasonably good agreement with the data.The backbending at 12+ is reproduced and the energy level structure suggests that neutron-proton interactions play important roles.

  13. The relativistic consistent angular-momentum projected shell model study of the N=Z nucleus 52Fe

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The relativistic consistent angular-momentum projected shell model(ReCAPS) is used in the study of the structure and electromagnetic transitions of the low-lying states in the N=Z nucleus 52Fe.The model calculations show a reasonably good agreement with the data.The backbending at 12+ is reproduced and the energy level structure suggests that neutron-proton interactions play important roles.

  14. Modeling the Shell of Cassiopeia A to find the TeV Gamma-ray Emission Region

    CERN Document Server

    Ergin, T; Majumdar, P; Bozkurt, M; Ercan, E N

    2013-01-01

    We will present the multi-wavelength modeling of the supernova remnant Cassiopeia A's shell based on radio, X-rays, and GeV-TeV gamma rays. Our aim is to estimate the location of TeV gamma rays with the help of spectral analysis of X-rays from different regions of the shell, because Chandra X-ray observations have a far better angular resolution than the gamma-ray measurements. Our analysis shows X-ray flux levels from various regions of the remnant to be different. We find that leptonic model is unable to explain the GeV and TeV data, simultaneously. So, we invoke a hadronic model as an additional component to explain the GeV and TeV data.

  15. Numerical modelling of the stability of loaded shells of revolution containing fluid flows

    Science.gov (United States)

    Bochkarev, S. A.; Matveenko, V. P.

    2008-03-01

    A mixed finite-element algorithm is proposed to study the dynamic behavior of loaded shells of revolution containing a stationary or moving compressible fluid. The behavior of the fluid is described by potential theory, whose equations are reduced to integral form using the Galerkin method. The dynamics of the shell is analyzed with the use of the variational principle of possible displacements, which includes the linearized Bernoulli equation for calculating the hydrodynamic pressure exerted on the shell by the fluid. The solution of the problem reduces to the calculation and analysis of the eigenvalues of the coupled system of equations. As an example, the effect of hydrostatic pressure on the dynamic behavior of shells of revolution containing a moving fluid is studied under various boundary conditions.

  16. Magnetic properties of a ferrimagnetic core/shell nanocube Ising model: A Monte Carlo simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Zaim, A. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco); LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco); Kerouad, M. [LPMMS, Faculte des Sciences, B.P. 11201, Zitoune, Meknes (Morocco)], E-mail: kerouad@fs-umi.ac.ma; EL Amraoui, Y. [LPSMS, FST Errachidia, B.P. 509, Boutalamine, Errachidia (Morocco)

    2009-04-15

    Monte Carlo simulation has been used to study the magnetic properties and hysteresis loops of a single nanocube, consisting of a ferromagnetic core of spin-1/2 surrounded by a ferromagnetic shell of spin-1 with antiferromagnetic interface coupling. We find a number of characteristic phenomena. In particular, the effects of the shell coupling and the interface coupling on both the compensation temperature and the magnetization profiles are investigated. The effects of the interface coupling on the hysteresis loops are also examined.

  17. Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40-Ca; A shell model challenge

    CERN Document Server

    Caurier, E; Nowacki, F; 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-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 tran...

  18. In-medium similarity renormalization group for closed and open-shell nuclei

    Science.gov (United States)

    Hergert, H.

    2017-02-01

    We present a pedagogical introduction to the in-medium similarity renormalization group (IMSRG) framework for ab initio calculations of nuclei. The IMSRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in second-quantized form, which can be implemented with polynomial computational effort. Through suitably chosen generators, it is possible to extract eigenvalues of the Hamiltonian in a given nucleus, or drive the Hamiltonian matrix in configuration space to specific structures, e.g., band- or block-diagonal form. Exploiting this flexibility, we describe two complementary approaches for the description of closed- and open-shell nuclei: the first is the multireference IMSRG (MR-IMSRG), which is designed for the efficient calculation of nuclear ground-state properties. The second is the derivation of non-empirical valence-space interactions that can be used as input for nuclear shell model (i.e., configuration interaction (CI)) calculations. This IMSRG+shell model approach provides immediate access to excitation spectra, transitions, etc, but is limited in applicability by the factorial cost of the CI calculations. We review applications of the MR-IMSRG and IMSRG+shell model approaches to the calculation of ground-state properties for the oxygen, calcium, and nickel isotopic chains or the spectroscopy of nuclei in the lower sd shell, respectively, and present selected new results, e.g., for the ground- and excited state properties of neon isotopes.

  19. A non-LTE kinetic model for quick analysis of K-shell spectra from Z-pinch plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Li, J., E-mail: s.duan@163.com; Huang, X. B., E-mail: s.duan@163.com; Cai, H. C., E-mail: s.duan@163.com; Yang, L. B., E-mail: s.duan@163.com; Xie, W. P., E-mail: s.duan@163.com; Duan, S. C., E-mail: s.duan@163.com [Key Lab of Pulsed Power, Institute of Fluid Physics, CAEP, P.O. Box 919-108, Mianyang, Sichuan 621999 (China)

    2014-12-15

    Analyzing and modeling K-shell spectra emitted by low-to moderate-atomic number plasma is a useful and effective way to retrieve temperature density of z-pinch plasmas. In this paper, a non-LTE population kinetic model for quick analysis of K-shell spectra was proposed. The model contains ionization stages from bare nucleus to neutral atoms and includes all the important atomic processes. In the present form of the model, the plasma is assumed to be both optically thin and homogeneous with constant temperature and density, and only steady-state situation is considered. According to the detailed calculations for aluminum plasmas, contours of ratios of certain K-shell lines in electron temperature and density plane as well as typical synthesized spectra were presented and discussed. The usefulness of the model is demonstrated by analyzing the spectrum from a neon gas-puff Z-pinch experiment performed on a 1 MA pulsed-power accelerator.

  20. Shear-lag model of diffusion-induced buckling of core-shell nanowires

    Science.gov (United States)

    Li, Yong; Zhang, Kai; Zheng, Bailin; Yang, Fuqian

    2016-07-01

    The lithiation and de-lithiation during the electrochemical cycling of lithium-ion batteries (LIBs) can introduce local deformation in the active materials of electrodes, resulting in the evolution of local stress and strain in the active materials. Understanding the structural degradation associated with lithiation-induced deformation in the active materials is one of the important steps towards structural optimization of the active materials used in LIBs. There are various degradation modes, including swelling, cracking, and buckling especially for the nanowires and nanorods used in LIBs. In this work, a shear-lag model and the theory of diffusion-induced stress are used to investigate diffusion-induced buckling of core-shell nanowires during lithiation. The critical load for the onset of the buckling of a nanowire decreases with the increase of the nanowire length. The larger the surface current density, the less the time is to reach the critical load for the onset of the buckling of the nanowire.

  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. Relativistic pseudospin symmetry and shell model Hamiltonians that conserve pseudospin symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Ginocchio, Joseph N [Los Alamos National Laboratory

    2010-09-21

    Professor Akito Arima and his colleagues discovered 'pseudospin' doublets forty-one years ago in spherical nuclei. These doublets were subsequently discovered in deformed nuclei. We show that pseudospin symmetry is an SU(2) symmetry of the Dirac Hamiltonian which occurs when the scalar and vector potentials are opposite in sign but equal in magnitude. This symmetry occurs independent of the shape of the nucleus: spherical, axial deformed, triaxial, and gamma unstable. We survey some of the evidence that pseudospin symmetry is approximately conserved for a Dirac Hamiltonian with realistic scalar and vector potentials by examining the energy spectra, the lower components of the Dirac eigenfunctions, the magnetic dipole and Gamow-Teller transitions in nuclei, the upper components of the Dirac eigenfunctions, and nucleon-nucleus scattering. We shall also suggest that pseudospin symmetry may have a fundamental origin in chiral symmetry breaking by examining QCD sum rules. Finally we derive the shell model Hamiltonians which conserve pseudospin and show that they involve tensor interactions.

  3. Nonmesonic weak decay of Lambda-hypernuclei within independent-particle shell-model

    CERN Document Server

    Krmpotić, Franjo; Hussein, Mahir S

    2012-01-01

    After a short introduction to the nonmesonic weak decay (NMWD) $\\Lambda N\\go nN$ of $\\Lambda$-hypernuclei we discuss the long-standing puzzle on the ratio $\\Gamma_n/\\Gamma_p$, and some recent experimental evidences that signalized towards its final solution. Two versions of the Independent-Particle-Shell-Model (IPSM) are employed to account for the nuclear structure of the final residual nuclei. They are: (a) IPSM-a, where no correlation, except for the Pauli principle, is taken into account, and (b) IPSM-b, where the highly excited hole states are considered to be quasi-stationary and are described by Breit-Wigner distributions, whose widths are estimated from the experimental data. We evaluate the coincidence spectra in $^{4}_\\Lambda$He, $^{5}_\\Lambda$He, $^{12}_\\Lambda$C, $^{16}_\\Lambda$O, and $^{28}_\\Lambda$Si, as a function of the sum of kinetic energies $E_{nN}=E_n+E_N$ for $N=n,p$. The recent Brookhaven National Laboratory experiment E788 on $^4_\\Lambda$He, is interpreted within the IPSM . We found tha...

  4. Role of the tensor interaction in He isotopes with a tensor-optimized shell model

    CERN Document Server

    Myo, Takayuki; Toki, Hiroshi; Ikeda, Kiyomi

    2011-01-01

    We study the role of the tensor interaction in He isotopes systematically on the basis of the tensor-optimized shell model (TOSM). We use a bare nucleon-nucleon interaction AV8 obtained from nucleon-nucleon scattering data. The short-range correlation is treated in the unitary correlation operator method (UCOM). Using the TOSM+UCOM approach, we investigate the role of tensor interaction on each spectrum in He isotopes. It is found that the tensor interaction enhances the LS splitting energy observed in 5He, in which the p1/2 and p3/2 orbits play different roles on the tensor correlation. In {6,7,8}He, the low-lying states containing extra neutrons in the p3/2 orbit gain the tensor contribution. On the other hand, the excited states containing extra neutrons in the p1/2 orbit lose the tensor contribution due to the Pauli-blocking effect with the 2p2h states in the 4He core configuration.

  5. Dielectric analysis based on spherical-shell model for cationic and anionic spherical polyelectrolyte brushes

    Science.gov (United States)

    Guo, Xiaoxia; Zhao, Kongshuang

    2017-07-01

    We report here a dielectric study on cationic and anionic spherical polyelectrolyte brush (SPB) (consisting of a polystyrene (PS) core and poly (2-aminoethylmethacrylate hydrochloride (PAEMH) chains or poly (acrylic acid) (PAA) chains grafted onto the core) suspensions over a frequency range of 40 Hz-110 MHz. The relaxation behavior of the suspensions shows significant changes in the brush layer properties when changing the particle mass fraction or pH of the system. After eliminating the electrode polarization effect at a low frequency, two definite relaxations related to interfacial polarization, around 100 kHz and 10 MHz respectively, are observed. Based on a single layer spherical-shell model, we developed a curve-fitting procedure to analyze such dielectric spectra for soft particles, and then calculated the dielectric properties of the components of the SPBs (such as the permittivities and conductivities of the layer and solution phase), especially the layer thickness d s of the polyelectrolyte chain (PE) layer. We also found a larger confinement degree of counterions in the PAEMH brush due to the protonation of the amino group. Moreover, the repulsive force between the SPB particles is evaluated by using the d s combined with the relative theoretical formulas. We conclude that by raising (reducing) the acidity of the system, the stability of the PAEMH-SPB (PAA-SPB) suspension was improved. An increase in particle concentration can also improve the stability of these two dispersions.

  6. Thin-shell modeling of neotectonics in the Azores-Gibraltar Region

    Science.gov (United States)

    Jiménez-Munt, Ivone; Bird, Peter; Fernàndez, Manel

    We applied the thin-shell neotectonic modeling method to study the neotectonics of the Africa/Eurasia plate boundary in the Azores-Gibraltar region. The plate boundary consists of a simple fault system running from Azores to the Gorringe Bank where it branches along the Betics and Rift-Tell thrust fronts. Major faults in west Iberia and NW Africa have also been incorporated. Results are compared with seismic strain rates, fault slip rates and stress orientations. The best estimate for the fault friction coefficient is 0.1-0.15 meaning that the plate-boundary is only about 1/4 as strong as the adjacent lithosphere. The largest fault slip rates (>1.5 mm/yr) are obtained along the Gloria fault (strike-slip), and the Betic (transpressive) and Rif-Tell (compressive) thrust systems. Whereas tectonic activity in the Atlas region is comparable to that obtained along the plate boundary, the fault slip rates in the west Iberia fault systems are one order of magnitude less.

  7. Structure of the Particle-Hole Amplitudes in No-core Shell Model Wave Functions

    CERN Document Server

    Hayes, A C

    2009-01-01

    We study the structure of the no-core shell model wave functions for $^6$Li and $^{12}$C by investigating the ground state and first excited state electron scattering charge form factors. In both nuclei, large particle-hole ($ph$) amplitudes in the wave functions appear with the opposite sign to that needed to reproduce the shape of the $(e,e')$ form factors, the charge radii, and the B(E2) values for the lowest two states. The difference in sign appears to arise mainly from the monopole $\\Delta\\hbar\\omega=2$ matrix elements of the kinetic and potential energy (T+V) that transform under the harmonic oscillator SU(3) symmetries as $(\\lambda,\\mu)=(2,0)$. These are difficult to determine self-consistently, but they have a strong effect on the structure of the low-lying states and on the giant monopole and quadrupole resonances. The Lee-Suzuki transformation, used to account for the restricted nature of the space in terms of an effective interaction, introduces large higher-order $\\Delta\\hbar\\omega=n, n>$2, $ph$ ...

  8. Variational Principles for Buckling of Microtubules Modeled as Nonlocal Orthotropic Shells

    Directory of Open Access Journals (Sweden)

    Sarp Adali

    2014-01-01

    Full Text Available A variational principle for microtubules subject to a buckling load is derived by semi-inverse method. The microtubule is modeled as an orthotropic shell with the constitutive equations based on nonlocal elastic theory and the effect of filament network taken into account as an elastic surrounding. Microtubules can carry large compressive forces by virtue of the mechanical coupling between the microtubules and the surrounding elastic filament network. The equations governing the buckling of the microtubule are given by a system of three partial differential equations. The problem studied in the present work involves the derivation of the variational formulation for microtubule buckling. The Rayleigh quotient for the buckling load as well as the natural and geometric boundary conditions of the problem is obtained from this variational formulation. It is observed that the boundary conditions are coupled as a result of nonlocal formulation. It is noted that the analytic solution of the buckling problem for microtubules is usually a difficult task. The variational formulation of the problem provides the basis for a number of approximate and numerical methods of solutions and furthermore variational principles can provide physical insight into the problem.

  9. 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.

  10. Simulation and model design of pipe-shell reactor for the direct synthesis of dimethyl ether from syngas

    Institute of Scientific and Technical Information of China (English)

    Yanfang Hu; Zhaoguang Nie; Dingye Fang

    2008-01-01

    The simulation was made based on the model of pipe-shell reactor that was established by the model of global kinetics of synthesis of dimethyl ether from syngas over a bifunctional catalyst. The results of simulation showed that the selectivity for dimethyl ether (DME) and the conversion of CO were higher but the hot spot was kept below the temperature limit of the pipe-shell reactor. The suitable diameter of the pipe was φ38e pipe was 5.8 m. The optimal process conditions of the reactor were that the pressure was 5 MPa, the temperature of the cooling water was 240 ℃, and the temperature of the raw gas at inlet of the reactor was 220 ℃. The production of this reactor was 102800 t/y (ton per year) under these conditions.

  11. Analyses of β-Bands of 230,232Th and 232,234U by the Projected Shell Model

    Institute of Scientific and Technical Information of China (English)

    CUI Ji-Wei; ZHOU Xian-Rong; CHEN Fang-Qi; SUN Yang; WU Cheng-Li

    2012-01-01

    The ground bands and β-bands of four nuclei 230,232Th and 232,234U in the actinide region are investigated by introducing a collective Do pair into the projected shell model.We discuss the collectivity of the Do pair.The calculated energy schemes agree well with experimental data,and so do the E2 transition rates.%The ground bands and β-bands of four nuclei 230,232 Th and 232,234 U in the actinide region are investigated by-introducing a collective Do pair into the projected shell model. We discuss the collectivity of the D0 pair. The calculated energy schemes agree well with experimental data, and so do the E2 transition rates.

  12. Multi-shell effective interactions

    CERN Document Server

    Tsunoda, Naofumi; Hjorth-Jensen, Morten; Otsuka, Takaharu

    2013-01-01

    Background: Effective interactions, either derived from microscopic theories or based on fitting selected properties of nuclei in specific mass regions, are widely used inputs to shell-model studies of nuclei. Until recently, most shell-model calculations have been confined to a single oscillator shell. Recent interest in nuclei away from the stability line, requires however larger shell-model spaces. Since the derivation of microscopic effective interactions has been limited to degenerate model spaces, there are both conceptual and practical limits to present shell-model calculations that utilize such interactions. Purpose: The aim of this work is to present a novel microscopic method to calculate effective interactions for the nuclear shell model. Its main difference from existing theories is that it can be applied not only to degenerate model spaces but also to non-degenerate model spaces. Methods: The formalism is presented in the form of many-body perturbation theory based on the recently developed Exten...

  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. EXAFS, ab Initio Molecular Dynamics, and NICIS Spectroscopy Studies on an Organic Dye Model at the Dye-Sensitized Solar Cell Photoelectrode Interface.

    Science.gov (United States)

    Liu, Peng; Johansson, Viktor; Trilaksana, Herri; Rosdahl, Jan; Andersson, Gunther G; Kloo, Lars

    2017-06-14

    The organization of dye molecules in the dye layer adsorbed on the semiconductor substrate in dye-sensitized solar cells has been studied using a combination of theoretical methods and experimental techniques. The model system is based on the simple D-π-A dye L0, which has been chemically modified by substituting the acceptor group CN with Br (L0Br) to offer better X-ray contrast. Experimental EXAFS data based on the Br K-edge backscattering show no obvious difference between dye-sensitized titania powder and titania film samples, thus allowing model systems to be based on powder slurries. Ab initio molecular dynamic (aiMD) calculations have been performed to extract less biased information from the experimental EXASF data. Using the aiMD calculation as input, the EXAFS structural models can be generated a priori that match the experimental data. Our study shows that the L0Br dye adsorbs in the trans-L0Br configuration and that adsorption involves both a proximity to other L0Br dye molecules and the titanium atoms in the TiO2 substrate. These results indicate direct coordination of the dye molecules to the TiO2 surface in contrast to previous results on metal-organic dyes. The molecular coverage of L0Br on mesoporous TiO2 was also estimated using NICIS spectroscopy. The NICISS results emphasized that the L0Br dye on nanoporous titania mainly forms monolayers with a small contribution of multilayer coverage.

  15. 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

    2014-01-01

    $\\textbf{Background:}$ 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...

  16. Radio polarization maps of shell-type SNRs I. Effects of a random magnetic field component, and thin-shell models

    CERN Document Server

    Bandiera, Rino

    2016-01-01

    The maps of intensity and polarization of the radio synchrotron emission from shell-type supernova remnants (SNRs) contain a considerable amount of information, although of not easy interpretation. With the aim of deriving constraints on the 3-D spatial distribution of the emissivity, as well as on the structure of both ordered and random magnetic fields (MFs), we present here a scheme to model maps of the emission and polarization in SNRs. We first generalize the classical treatment of the synchrotron emission to the case in which the MF is composed by an ordered MF plus an isotropic random component, with arbitrary relative strengths. In the case of a power-law particle energy distribution, we derive analytic formulae that formally resemble those for the classical case. We also treat the case of a shock compression of a fully random upstream field and we predict that the polarization fraction in this case should be higher than typically measured in SNRs. We implement the above treatment into a code, which s...

  17. THIRD ORDER SHEAR DEFORMATION MODEL FOR LAMINATED SHELLS WITH FINITE ROTATIONS:FORMULATION AND CONSISTENT LINEARIZATION

    Institute of Scientific and Technical Information of China (English)

    Mohamed BALAH; Hamdan Naser AL-GHAMEDY

    2004-01-01

    The paper presents an approach for the formulation of general laminated shells based on a third order shear deformation theory. These shells undergo finite (unlimited in size) rotations and large overall motions but with small strains. A singularity-free parametrization of the rotation field is adopted. The constitutive equations, derived with respect to laminate curvilinear coordinates,are applicable to shell elements with an arbitrary number of orthotropic layers and where the material principal axes can vary from layer to layer. A careful consideration of the consistent linearization procedure pertinent to the proposed parametrization of finite rotations leads to symmetric tangent stiffness matrices. The matrix formulation adopted here makes it possible to implement the present formulation within the framework of the finite element method as a straightforward task.

  18. 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

    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...... is in general good and it is believed that the presented results and experimental-numerical calibration procedure can be of use in practical finite-element simulations of collision and grounding events with the use of shell elements. As discussed, the paper provides a clean framework for further development...

  19. Sound shell model for acoustic gravitational wave production at a first-order phase transition in the early Universe

    CERN Document Server

    Hindmarsh, Mark

    2016-01-01

    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 wavenumbers set by the sound shell width. For higher wavenumber $k$, the power spectrum decreases as $k^{-3}$. At wavenumbers below the inverse bubble separation, the power spectrum goes as $k^5$. 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 rais...

  20. Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution.

    Science.gov (United States)

    Ashcraft, Robert W; Raman, Sumathy; Green, William H

    2007-10-18

    Ab initio molecular orbital calculations were performed and thermochemical parameters estimated for 46 species involved in the oxidation of hydroxylamine in aqueous nitric acid solution. Solution-phase properties were estimated using the several levels of theory in Gaussian03 and using COSMOtherm. The use of computational chemistry calculations for the estimation of physical properties and constants in solution is addressed. The connection between the pseudochemical potential of Ben-Naim and the traditional standard state-based thermochemistry is shown, and the connection of these ideas to computational chemistry results is established. This theoretical framework provides a basis for the practical use of the solution-phase computational chemistry estimates for real systems, without the implicit assumptions that often hide the nuances of solution-phase thermochemistry. The effect of nonidealities and a method to account for them is also discussed. A method is presented for estimating the solvation enthalpy and entropy for dilute aqueous solutions based on the solvation free energy from the ab initio calculations. The accuracy of the estimated thermochemical parameters was determined through comparison with (i) enthalpies of formation in the gas phase and in solution, (ii) Henry's law data for aqueous solutions, and (iii) various reaction equilibria in aqueous solution. Typical mean absolute deviations (MAD) for the solvation free energy in room-temperature water appear to be ~1.5 kcal/mol for most methods investigated. The MAD for computed enthalpies of formation in solution was 1.5-3 kcal/mol, depending on the methodology employed and the type of species (ion, radical, closed-shell) being computed. This work provides a relatively simple and unambiguous approach that can be used to estimate the thermochemical parameters needed to build detailed ab initio kinetic models of systems in aqueous solution. Technical challenges that limit the accuracy of the estimates are

  1. Turbulent convection in rapidly rotating spherical shells: A model for equatorial and high latitude jets on Jupiter and Saturn

    Science.gov (United States)

    Heimpel, Moritz; Aurnou, Jonathan

    2007-04-01

    The origin of zonal jets on the jovian planets has long been a topic of scientific debate. In this paper we show that deep convection in a spherical shell can generate zonal flow comparable to that observed on Jupiter and Saturn, including a broad prograde equatorial jet and multiple alternating jets at higher latitudes. We present fully turbulent, 3D spherical numerical simulations of rapidly rotating convection with different spherical shell geometries. The resulting global flow fields tend to be segregated into three regions (north, equatorial, and south), bounded by the tangent cylinder that circumscribes the inner boundary equator. In all of our simulations a strong prograde equatorial jet forms outside the tangent cylinder, whereas multiple jets form in the northern and southern hemispheres, inside the tangent cylinder. The jet scaling of our numerical models and of Jupiter and Saturn is consistent with the theory of geostrophic turbulence, which we extend to include the effect of spherical shell geometry. Zonal flow in a spherical shell is distinguished from that in a full sphere or a shallow layer by the effect of the tangent cylinder, which marks a reversal in the sign of the planetary β-parameter and a jump in the Rhines length. This jump is manifest in the numerical simulations as a sharp equatorward increase in jet widths—a transition that is also observed on Jupiter and Saturn. The location of this transition gives an estimate of the depth of zonal flow, which seems to be consistent with current models of the jovian and saturnian interiors.

  2. 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…

  3. 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

  4. Ab-initio optimization of the crystal structure ksi and ksi* in Al- Mn-Pd

    Energy Technology Data Exchange (ETDEWEB)

    Sanatana Bonilla, Alejandro [Universitaet Stuttgart (Germany). Institut fuer Theoretische und Angewandte Physik; Grupo de Sistemas Complejos, Universidad Antonio, Bogota (Colombia); Engel, Michael [Univ. of Michigan, Ann Arbor (United States); Trebin, Hans-Rainer [Universitaet Stuttgart (Germany). Institut fuer Theoretische und Angewandte Physik; Mihalkovic, Marek [Inst. of Physics, Slovak Academy of Sciences Bratslava (Slovakia)

    2010-07-01

    A structural model is given for two approximants, {xi} and {xi}{sup *}, of the decagonal Al-Mn-Pd phase. Both structures were shown to be completely described by two sorts of interpenetrating clusters, namely ''Distorted Bergman Cluster'' (DBC) and by ''Pseudo Mackay Cluster'' (PMC). On the basis of these two atomic clusters the two phases can be characterized as some simple periodic tiling of assembly of the column clusters projected onto the plane perpendicular to the 1.6 nm stacking axis. From crystallographic studies the skeleton of heavy atoms was fully described, whereas the inner shell from PMC was poorly detailed. The structural models have been investigated using ab initio and molecular dynamics numerical methods. For this study, suitable improved pair potentials were used in order to determine the ideal cluster structure and the interactions between adjacent clusters. Plausibility of the suggested structures was tested using competing crystalline phases obtained through convex hull calculations and allowing us to suggest a reliable atomic model for the inner shell of the PMC. 3.

  5. A numerical ab initio study of harmonic generation from a ring-shaped model molecule in laser fields

    CERN Document Server

    Bauer, D

    2001-01-01

    When a laser pulse impinges on a molecule which is invariant under certain symmetry operations selection rules for harmonic generation (HG) arise. In other words: symmetry controls which channels are open for the deposition and emission of laser energy---with the possible application of filtering or amplification. We review the derivation of HG selection rules and study numerically the interaction of laser pulses with an effectively one-dimensional ring-shaped model molecule. The harmonic yields obtained from that model and their dependence on laser frequency and intensity are discussed. In a real experiment obvious candidates for such molecules are benzene, other aromatic compounds, or even nanotubes.

  6. Shell-model study on event rates of lightest supersymmetric particles scattering off 83Kr and 125Te

    Science.gov (United States)

    Pirinen, P.; Srivastava, P. C.; Suhonen, J.; Kortelainen, M.

    2016-05-01

    We investigate the elastic and inelastic scattering of lightest supersymmetric particle (LSP) dark matter off two possible target nuclei, 83Kr and 125Te. For the nuclear-structure calculations, we employ the nuclear shell model using recently generated realistic interactions. We have condensed the nuclear-physics contribution to a set of nuclear-structure factors that are independent of the adopted supersymmetric (SUSY) model. Total event rates are then easily calculated by combining the nuclear-structure factors with SUSY parameters of choice. In particular, 125Te shows promise as a detector material with both the elastic and inelastic channels yielding an appreciable nuclear response.

  7. COMPUTATIONAL FLUID DYNAMICS MODELING OF SCALED HANFORD DOUBLE SHELL TANK MIXING - CFD MODELING SENSITIVITY STUDY RESULTS

    Energy Technology Data Exchange (ETDEWEB)

    JACKSON VL

    2011-08-31

    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.

  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. Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H 2 Production Electrocatalysts

    Energy Technology Data Exchange (ETDEWEB)

    Ho, Ming-Hsun; Rousseau, Roger; Roberts, John A. S.; Wiedner, Eric S.; Dupuis, Michel; DuBois, Daniel L.; Bullock, R. Morris; Raugei, Simone

    2015-09-04

    Design of fast, efficient electrocatalysts for energy production and energy utilization requires a systematic approach to predict and tune the energetics of reaction intermediates and the kinetic barriers between them as well as to tune reaction conditions (e.g., concentration of reactants, acidity of the reaction medium, and applied electric potential). Thermodynamics schemes based on the knowledge of pKa values, hydride donor ability, redox potentials, and other relevant thermodynamic properties have been demonstrated to be very effective for exploring possible reaction pathways. We seek to identify high-energy intermediates, which may represent a catalytic bottleneck, and low-energy intermediates, which may represent a thermodynamic sink. In this study, working on a well-established Ni-based bioinspired electrocatalyst for H2 production, we performed a detailed kinetic analysis of the catalytic pathways to assess the limitations of our current (standard state) thermodynamic analysis with respect to prediction of optimal catalyst performance. To this end, we developed a microkinetic model based on extensive ab initio simulations. The model was validated against available experimental data, and it reproduces remarkably well the observed turnover rate as a function of the acid concentration and catalytic conditions, providing valuable information on the main factors limiting catalysis. Using this kinetic analysis as a reference, we show that indeed a purely thermodynamic analysis of the possible reaction pathways provides us with valuable information, such as a qualitative picture of the species involved during catalysis, identification of the possible branching points, and the origin of the observed overpotential, which are critical insights for electrocatalyst design. However, a significant limitation of this approach is understanding how these insights relate to rate, which is an equally critical piece of information. Taking our analysis a step further, we show

  10. Unsteady interaction of a viscous fluid with an elastic shell modeled by full von Karman equations

    Science.gov (United States)

    Chueshov, Igor; Ryzhkova, Iryna

    We study well-posedness and asymptotic dynamics of a coupled system consisting of linearized 3D Navier-Stokes equations in a bounded domain and a classical (nonlinear) full von Karman shallow shell equation that accounts for both transversal and lateral displacements on a flexible part of the boundary. We also take into account rotational inertia of filaments of the shell. Our main result shows that the problem generates a semiflow in an appropriate phase space. The regularity provided by viscous dissipation in the fluid allows us to consider simultaneously both cases of presence inertia in the lateral displacements and its absence. Our second result states the existence of a compact global attractor for this semiflow in the case of presence of (rotational) damping in the transversal component and a particular structure of external forces.

  11. Unsteady interaction of a viscous fluid with an elastic shell modeled by full von Karman equations

    CERN Document Server

    Chueshov, Igor

    2011-01-01

    We study well-posedness and asymptotic dynamics of a coupled system consisting of linearized 3D Navier--Stokes equations in a bounded domain and a classical (nonlinear) full von Karman shallow shell equations that accounts for both transversal and lateral displacements on a flexible part of the boundary. We also take into account rotational inertia of filaments of the shell. Out main result shows that the problem generates a semiflow in an appropriate phase space. The regularity provided by viscous dissipation in the fluid allows us to consider simultaneously both cases of presence inertia in the lateral displacements and its absence. Our second result states the existence of a compact global attractor for this semiflow in the case of presence of (rotational) damping in the transversal component and a particular structure of external forces.

  12. Laminated Composite Shell Element Using Absolute Nodal Coordinate Formulation and Its Application to ANCF Tire Model

    Science.gov (United States)

    2015-04-24

    section and data points are interpolated by a cubic smoothing spline to extract the nodal position and slope coordinates. As shown in Fig. 12, the tire...SAR) 18. NUMBER OF PAGES 45 19a. NAME OF RESPONSIBLE PERSON a. REPORT unclassified b . ABSTRACT unclassified c. THIS PAGE unclassified...associated with the interpolating polynomials of the enhanced strain field. The generalized elastic forces of the shell element are obtained as a continuum

  13. A dynamic model of a shell-and-tube condenser operating in a vapour compression refrigeration plant

    Energy Technology Data Exchange (ETDEWEB)

    Llopis, R.; Cabello, R. [Dept. of Mechanical Engineering and Construction, Campus de Riu Sec, Jaume I Univ., E-12071 Castellon (Spain); Torrella, E. [Dept. of Applied Thermodynamics, Camino de Vera 14, Polytechnic Univ. of Valencia, E-46022 Valencia (Spain)

    2008-07-15

    This work presents a mathematical model of a shell-and-tube condenser based on mass continuity, energy conservation and heat transfer physical fundamentals, whose methodology can be easily adapted for modelling any type of condenser. The model is formulated as a combination of control volumes that represents all the refrigerant states in the condenser and the liquid receiver function, which is carried out by the condenser of the experimental plant. Model validation is performed by using steady-state data and transient tests from an experimental vapour compression plant; the prediction error of the model is lower than 5% and a good representation of the dynamic performance of the condenser is achieved. A theoretical comparison involving the importance of the dynamic responses of the evaporator and the condenser at the plant is also presented. (author)

  14. 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.

  15. gA-driven shapes of electron spectra of forbidden β decays in the nuclear shell model

    Science.gov (United States)

    Kostensalo, Joel; Suhonen, Jouni

    2017-08-01

    The evolution of the shape of the electron spectra of 16 forbidden β- decays as a function of gA was studied using the nuclear shell model in appropriate single-particle model spaces with established, well-tested nuclear Hamiltonians. The β spectra of 94Nb(6+) →94Mo(4+) and 98Tc(6+) →98Ru(4+) were found to depend strongly on gA, which makes them excellent candidates for the determination of the effective value of gA with the spectrum-shape method (SSM). A strong gA dependence is also seen in the spectrum of 96Zr(0+) →96Nb(6+) . This decay could be used for determining the quenching of gA in sixth-forbidden decays in the future, when the measurement of the spectrum becomes experimentally feasible. The calculated shell-model electron spectra of the ground-state-to-ground-state decays of 87Rb, 99Tc, and 137Cs and the decay of 137Cs to the isomeric 11 /2- state in 137Ba were found to be in excellent agreement with the spectra previously calculated using the microscopic quasiparticle-phonon model. This is further evidence of the robust nature of the SSM observed in the previous studies.

  16. Equilibration within a semiclassical off-shell transport approach 24.10.Cn; 24.10.-i; 25.70.-z; Many-body theory; Nuclear-reaction models and methods; Low and intermediate energy heavy-ion reactions

    CERN Document Server

    Cassing, W

    2000-01-01

    Equilibration times for nuclear matter configurations -- modelling intermediate and high energy nucleus-nucleus collisions -- are evaluated within the semiclassical off-shell transport approach developed recently. The transport equations are solved for a finite box in coordinate space employing periodic boundary conditions. The off-shell transport model is shown to give proper off-shell equilibrium distributions in the limit t-> infinity for the nucleon and DELTA-resonance spectral functions. We find that equilibration times within the off-shell approach are only slightly enhanced as compared to the on-shell limit for the momentum configurations considered.

  17. Shell Model Predictions for Very Neutron-Rich Nuclei in 132SN Region Interesting Features of Effective- Charge Revealed

    CERN Document Server

    Sarkar, S; Sarkar, Sukhendusekhar

    2005-01-01

    Shell model studies have been done for very neutron - rich nuclei in the range Z=50-55 and N=82-87. Good agreement of the theoretical level spectra with the experimental one for N=82, 83 I and Te nuclei is shown. Then the results for three very neutron-rich nuclei 137Sn and 136-137Sb have been presented. The present calculation favour a 2- ground state for 136Sb instead of 1- identified through beta decay.Interesting observation about the E2 effective charges for this region has been discussed.

  18. Technological use of green banana flour with shell (Musa AAB) as a fat susbtitute for meat models

    OpenAIRE

    Yorleny Araya-Quesada; Alejandra Morales-Torres; Lea Wexler; Pedro Vargas-Aguilar

    2014-01-01

    Green banana flour with shell was evaluated as fat substitute for meat products. Unripe plantains were dried in a hot air dryer (70 °C) and milled by a hammer mill to obtain two flours with different mesh sizes (HF, HG). Proximal composition, water holding capacity (WHC), solubility (S), swelling (SW), and fat absorption capacity (FAC) were determined. 2%, 4% and 6% of HG and HF were added to a meat model emulsion as fat replacement. The effect of adding green banana flour was evaluated on co...

  19. Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar.

    Science.gov (United States)

    Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

    2014-01-01

    This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm(3) at a gasification temperature of 1500 K and equivalence ratio of 0.15.

  20. Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar

    Science.gov (United States)

    Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

    2014-01-01

    This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487