WorldWideScience

Sample records for atomic models

  1. AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

    Science.gov (United States)

    Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

    2018-06-01

    The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

  2. Empirical atom model of Vegard's law

    International Nuclear Information System (INIS)

    Zhang, Lei; Li, Shichun

    2014-01-01

    Vegard's law seldom holds true for most binary continuous solid solutions. When two components form a solid solution, the atom radii of component elements will change to satisfy the continuity requirement of electron density at the interface between component atom A and atom B so that the atom with larger electron density will expand and the atom with the smaller one will contract. If the expansion and contraction of the atomic radii of A and B respectively are equal in magnitude, Vegard's law will hold true. However, the expansion and contraction of two component atoms are not equal in most situations. The magnitude of the variation will depend on the cohesive energy of corresponding element crystals. An empirical atom model of Vegard's law has been proposed to account for signs of deviations according to the electron density at Wigner–Seitz cell from Thomas–Fermi–Dirac–Cheng model

  3. The optical model in atomic physics

    International Nuclear Information System (INIS)

    McCarthy, I.E.

    1978-01-01

    The optical model for electron scattering on atoms has quite a short history in comparison with nuclear physics. The main reason for this is that there were insufficient data. Angular distribution for elastic and some inelastic scattering have now been measured for the atoms which exist in gaseous form at reasonable temperatures, inert gases, hydrogen, alkalies and mercury being the main ones out in. The author shows that the optical model makes sense in atomic physics by considering its theory and recent history. (orig./AH) [de

  4. Modeling Atom Probe Tomography: A review

    Energy Technology Data Exchange (ETDEWEB)

    Vurpillot, F., E-mail: francois.vurpillot@univ-rouen.fr [Groupe de Physique des Matériaux, UMR CNRS 6634, Université de Rouen, Saint Etienne du Rouvray 76801 (France); Oberdorfer, C. [Institut für Materialwissenschaft, Lehrstuhl für Materialphysik, Universität Stuttgart, Heisenbergstr. 3, 70569 Stuttgart (Germany)

    2015-12-15

    Improving both the precision and the accuracy of Atom Probe Tomography reconstruction requires a correct understanding of the imaging process. In this aim, numerical modeling approaches have been developed for 15 years. The injected ingredients of these modeling tools are related to the basic physic of the field evaporation mechanism. The interplay between the sample nature and structure of the analyzed sample and the reconstructed image artefacts have pushed to gradually improve and make the model more and more sophisticated. This paper reviews the evolution of the modeling approach in Atom Probe Tomography and presents some future potential directions in order to improve the method. - Highlights: • The basics of field evaporation. • The main aspects of Atom Probe Tomography modeling. • The intrinsic limitations of the current method and future potential directions to improve the understanding of tip to image ion projection.

  5. Big Atoms for Small Children: Building Atomic Models from Common Materials to Better Visualize and Conceptualize Atomic Structure

    Science.gov (United States)

    Cipolla, Laura; Ferrari, Lia A.

    2016-01-01

    A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).

  6. Empirical atom model of Vegard's law

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lei, E-mail: zhleile2002@163.com [Materials Department, College of Electromechanical Engineering, China University of Petroleum, Qingdao 266555 (China); School of Electromechanical Automobile Engineering, Yantai University, Yantai 264005 (China); Li, Shichun [Materials Department, College of Electromechanical Engineering, China University of Petroleum, Qingdao 266555 (China)

    2014-02-01

    Vegard's law seldom holds true for most binary continuous solid solutions. When two components form a solid solution, the atom radii of component elements will change to satisfy the continuity requirement of electron density at the interface between component atom A and atom B so that the atom with larger electron density will expand and the atom with the smaller one will contract. If the expansion and contraction of the atomic radii of A and B respectively are equal in magnitude, Vegard's law will hold true. However, the expansion and contraction of two component atoms are not equal in most situations. The magnitude of the variation will depend on the cohesive energy of corresponding element crystals. An empirical atom model of Vegard's law has been proposed to account for signs of deviations according to the electron density at Wigner–Seitz cell from Thomas–Fermi–Dirac–Cheng model.

  7. Modelling atomic scale manipulation with the non-contact atomic force microscope

    International Nuclear Information System (INIS)

    Trevethan, T; Watkins, M; Kantorovich, L N; Shluger, A L; Polesel-Maris, J; Gauthier, S

    2006-01-01

    We present the results of calculations performed to model the process of lateral manipulation of an oxygen vacancy in the MgO(001) surface using the non-contact atomic force microscope (NC-AFM). The potential energy surfaces for the manipulation as a function of tip position are determined from atomistic modelling of the MgO(001) surface interacting with a Mg terminated MgO tip. These energies are then used to model the dynamical evolution of the system as the tip oscillates and at a finite temperature using a kinetic Monte Carlo method. The manipulation process is strongly dependent on the lateral position of the tip and the system temperature. It is also found that the expectation value of the point at which the vacancy jumps depends on the trajectory of the oscillating cantilever as the surface is approached. The effect of the manipulation on the operation of the NC-AFM is modelled with a virtual dynamic AFM, which explicitly simulates the entire experimental instrumentation and control loops. We show how measurable experimental signals can result from a single controlled atomic scale event and suggest the most favourable conditions for achieving successful atomic scale manipulation experimentally

  8. Mathematical Modeling of Resonant Processes in Confined Geometry of Atomic and Atom-Ion Traps

    Science.gov (United States)

    Melezhik, Vladimir S.

    2018-02-01

    We discuss computational aspects of the developed mathematical models for resonant processes in confined geometry of atomic and atom-ion traps. The main attention is paid to formulation in the nondirect product discrete-variable representation (npDVR) of the multichannel scattering problem with nonseparable angular part in confining traps as the boundary-value problem. Computational efficiency of this approach is demonstrated in application to atomic and atom-ion confinement-induced resonances we predicted recently.

  9. Atom-in-jellium models

    International Nuclear Information System (INIS)

    Liberman, D.A.

    1985-01-01

    The author describes in this paper the atom-in-jellium calculations he has been doing over the last ten years. He tries to emphasize reasons for doing this sort of calculations and why he devised a model which is different in some respects from others

  10. Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

    International Nuclear Information System (INIS)

    Colonna, G.; Pietanza, L.D.; D’Ammando, G.

    2012-01-01

    Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

  11. Physically representative atomistic modeling of atomic-scale friction

    Science.gov (United States)

    Dong, Yalin

    Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the

  12. Comment on atomic independent-particle models

    International Nuclear Information System (INIS)

    Doda, D.D.; Gravey, R.H.; Green, A.E.S.

    1975-01-01

    The Hartree-Fock-Slater (HFS) independent-particle model in the form developed by Hermann and Skillman (HS) and the Green, Sellin, and Zachor (GSZ) analytic independent-particle model are being used for many types of applications of atomic theory to avoid cumbersome, albeit more rigorous, many-body calculations. The single-electron eigenvalues obtained with these models are examined and it is found that the GSZ model is capable of yielding energy eigenvalues for valence electrons which are substantially closer to experimental values than are the results of HS-HFS calculations. With the aid of an analytic representation of the equivalent HS-HFS screening function, the difficulty with this model is identified as a weakness of the potential in the neighborhood of the valence shell. Accurate representations of valence states are important in most atomic applications of the independent-particle model

  13. Four-parameter analytical local model potential for atoms

    International Nuclear Information System (INIS)

    Fei, Yu; Jiu-Xun, Sun; Rong-Gang, Tian; Wei, Yang

    2009-01-01

    Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of X a method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schrödinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function. (atomic and molecular physics)

  14. Hirshfeld atom refinement for modelling strong hydrogen bonds.

    Science.gov (United States)

    Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

    2014-09-01

    High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

  15. An atomic model of the Big Bang

    Science.gov (United States)

    Lasukov, V. V.

    2013-03-01

    An atomic model of the Big Bang has been developed on the basis of quantum geometrodynamics with a nonzero Hamiltonian and on the concept of gravitation developed by Logunov asymptotically combined with the Gliner's idea of a material interpretation of the cosmological constant. The Lemaître primordial atom in superpace-time, whose spatial coordinate is the so-called scaling factor of the Logunov metric of the effective Riemann space, acts as the Big Bang model. The primordial atom in superspace-time corresponds to spatialtime structures(spheres, lines, and surfaces of a level) of the Minkowski spacetime real within the Logunov gravitation theory, the foregoing structures being filled with a scalar field with a negative density of potential energy.

  16. Self-consistent assessment of Englert-Schwinger model on atomic properties

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-01

    Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

  17. A model for the physical adsorption of atomic hydrogen

    NARCIS (Netherlands)

    Bruch, L.W.; Ruijgrok, Th.W.

    1979-01-01

    The formation of the holding potential of physical adsorption is studied with a model in which a hydrogen atom interacts with a perfectly imaging substrate bounded by a sharp planar surface; the exclusion of the atomic electron from the substrate is an important boundary condition in the model. The

  18. Dynamics of atom-field entanglement for Tavis-Cummings models

    Science.gov (United States)

    Bashkirov, Eugene K.

    2018-04-01

    An exact solution of the problem of two-atom one- and two-mode Jaynes-Cummings model with intensity- dependent coupling is presented. Asymptotic solutions for system state vectors are obtained in the approximation of large initial coherent fields. The atom-field entanglement is investigated on the basis of the reduced atomic entropy dynamics. The possibility of the system being initially in a pure disentangled state to revive into this state during the evolution process for both models is shown. Conditions and times of disentanglement are derived.

  19. Collective vs atomic models of the hadrons

    International Nuclear Information System (INIS)

    Stokar, S.

    1983-02-01

    We examine the relationship between heavy and light quark systems. Using a Bogoliubov-Valatin transformation we show how to interpolate continuously between heavy quark atomic models and light quark collective models of the hadrons. (author)

  20. Contemporary models of the atomic nucleus

    CERN Document Server

    Nemirovskii, P E

    2013-01-01

    Contemporary Models of the Atomic Nucleus discusses nuclear structure and properties, expounding contemporary theoretical concepts of the low-energy nuclear processes underlying in nuclear models. This book focuses on subjects such as the optical nuclear model, unified or collective model, and deuteron stripping reaction. Other topics discussed include the basic nuclear properties; shell model; theoretical analysis of the shell model; and radiative transitions and alpha-decay. The deuteron theory and the liquid drop nuclear model with its application to fission theory are also mentioned, but o

  1. Modeling noncontact atomic force microscopy resolution on corrugated surfaces

    Directory of Open Access Journals (Sweden)

    Kristen M. Burson

    2012-03-01

    Full Text Available Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO2 as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid. The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.

  2. Eulerian Multiphase Population Balance Model of Atomizing, Swirling Flows

    Directory of Open Access Journals (Sweden)

    Narayana P. Rayapati

    2011-06-01

    Full Text Available An Eulerian/Eulerian multiphase flow model coupled with a population balance model is used as the basis for numerical simulation of atomization in swirling flows. The objective of this exercise is to develop a methodology capable of predicting the local point-wise drop size distribution in a spray, such as would be measured by the Phase Doppler Particle Analyzer (PDA. Model predictions are compared to experimental measurements of particle size distributions in an air-blast atomizer spray to demonstrate good qualitative and quantitative agreement. It is observed that the dependence of velocity on drop size inherent in a multiphase description of the drop cloud appears necessary to capture some features of the experimental data. Using this model, we demonstrate the relative contributions of secondary atomization and transport to the variation observed in the downstream spray drop size distribution.

  3. Nonlinear Jaynes–Cummings model for two interacting two-level atoms

    International Nuclear Information System (INIS)

    Santos-Sánchez, O de los; González-Gutiérrez, C; Récamier, J

    2016-01-01

    In this work we examine a nonlinear version of the Jaynes–Cummings model for two identical two-level atoms allowing for Ising-like and dipole–dipole interplays between them. The model is said to be nonlinear in the sense that it can incorporate both a general intensity-dependent interaction between the atomic system and the cavity field and/or the presence of a nonlinear medium inside the cavity. As an example, we consider a particular type of atom-field coupling based upon the so-called Buck–Sukumar model and a lossless Kerr-like cavity. We describe the possible effects of such features on the evolution of some quantities of current interest, such as atomic excitation, purity, concurrence, the entropy of the field and the evolution of the latter in phase space. (paper)

  4. A three-level atomicity model for decentralized workflow management systems

    Science.gov (United States)

    Ben-Shaul, Israel Z.; Heineman, George T.

    1996-12-01

    A workflow management system (WFMS) employs a workflow manager (WM) to execute and automate the various activities within a workflow. To protect the consistency of data, the WM encapsulates each activity with a transaction; a transaction manager (TM) then guarantees the atomicity of activities. Since workflows often group several activities together, the TM is responsible for guaranteeing the atomicity of these units. There are scalability issues, however, with centralized WFMSs. Decentralized WFMSs provide an architecture for multiple autonomous WFMSs to interoperate, thus accommodating multiple workflows and geographically-dispersed teams. When atomic units are composed of activities spread across multiple WFMSs, however, there is a conflict between global atomicity and local autonomy of each WFMS. This paper describes a decentralized atomicity model that enables workflow administrators to specify the scope of multi-site atomicity based upon the desired semantics of multi-site tasks in the decentralized WFMS. We describe an architecture that realizes our model and execution paradigm.

  5. A new atomic model

    International Nuclear Information System (INIS)

    Petrescu, Florian Ion

    2012-01-01

    The movement of an electron around the atomic nucleus has today a great importance in many engineering fields. Electronics, aeronautics, micro and nanotechnology, electrical engineering, optics, lasers, nuclear power, computing, equipment and automation, telecommunications, genetic engineering, bioengineering, special processing, modern welding, robotics, energy and electromagnetic wave field is today only a few of the many applications of electronic engineering. This book presents, shortly, a new and original relation (20 and 20') who determines the radius with that, the electron is running around the nucleus of an atom. One utilizes, two times the Lorenz relation, the Niels Bohr generalized equation, and a mass relation, which was deduced from the kinematics energy relation written in two modes: classical and Coulombian. Equalizing the mass relation with Lorenz relation one obtains a form which is a relation between the squared electron speed (v 2 ) and the radius (r). The second relation between v 2 and r was obtained by equalizing the mass of Bohr equation and the mass of Lorenz relation. For a Bohr energetically level (n=a constant value), one determines now two energetically below levels, which form an electronic layer. The author realizes by this a new atomic model, or a new quantum theory, which explains the existence of electron-clouds without spin.Writing the kinematics energy relation in two modes, classical and Coulombian one determines a relation, from which explicitely the mass of the electron is determined.

  6. A new atomic model

    Energy Technology Data Exchange (ETDEWEB)

    Petrescu, Florian Ion

    2012-07-01

    The movement of an electron around the atomic nucleus has today a great importance in many engineering fields. Electronics, aeronautics, micro and nanotechnology, electrical engineering, optics, lasers, nuclear power, computing, equipment and automation, telecommunications, genetic engineering, bioengineering, special processing, modern welding, robotics, energy and electromagnetic wave field is today only a few of the many applications of electronic engineering. This book presents, shortly, a new and original relation (20 and 20') who determines the radius with that, the electron is running around the nucleus of an atom. One utilizes, two times the Lorenz relation, the Niels Bohr generalized equation, and a mass relation, which was deduced from the kinematics energy relation written in two modes: classical and Coulombian. Equalizing the mass relation with Lorenz relation one obtains a form which is a relation between the squared electron speed (v{sup 2}) and the radius (r). The second relation between v{sup 2} and r was obtained by equalizing the mass of Bohr equation and the mass of Lorenz relation. For a Bohr energetically level (n=a constant value), one determines now two energetically below levels, which form an electronic layer. The author realizes by this a new atomic model, or a new quantum theory, which explains the existence of electron-clouds without spin.Writing the kinematics energy relation in two modes, classical and Coulombian one determines a relation, from which explicitely the mass of the electron is determined.

  7. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

  8. Building a pseudo-atomic model of the anaphase-promoting complex

    International Nuclear Information System (INIS)

    Kulkarni, Kiran; Zhang, Ziguo; Chang, Leifu; Yang, Jing; Fonseca, Paula C. A. da; Barford, David

    2013-01-01

    This article describes an example of molecular replacement in which atomic models are used to interpret electron-density maps determined using single-particle electron-microscopy data. The anaphase-promoting complex (APC/C) is a large E3 ubiquitin ligase that regulates progression through specific stages of the cell cycle by coordinating the ubiquitin-dependent degradation of cell-cycle regulatory proteins. Depending on the species, the active form of the APC/C consists of 14–15 different proteins that assemble into a 20-subunit complex with a mass of approximately 1.3 MDa. A hybrid approach of single-particle electron microscopy and protein crystallography of individual APC/C subunits has been applied to generate pseudo-atomic models of various functional states of the complex. Three approaches for assigning regions of the EM-derived APC/C density map to specific APC/C subunits are described. This information was used to dock atomic models of APC/C subunits, determined either by protein crystallography or homology modelling, to specific regions of the APC/C EM map, allowing the generation of a pseudo-atomic model corresponding to 80% of the entire complex

  9. Improving the Ni I atomic model for solar and stellar atmospheric models

    International Nuclear Information System (INIS)

    Vieytes, M. C.; Fontenla, J. M.

    2013-01-01

    Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 Å. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere only considered a few levels of this species. Here, we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model significantly improves the calculation of the solar spectral irradiance at near-UV wavelengths, which is important for Earth atmospheric studies, and particularly for ozone chemistry.

  10. Improving the Ni I atomic model for solar and stellar atmospheric models

    Energy Technology Data Exchange (ETDEWEB)

    Vieytes, M. C. [Instituto de de Astronomía y Física del Espacio, CONICET and UNTREF, Buenos Aires (Argentina); Fontenla, J. M., E-mail: mariela@iafe.uba.ar, E-mail: johnf@digidyna.com [North West Research Associates, 3380 Mitchell Lane, Boulder, CO 80301 (United States)

    2013-06-01

    Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 Å. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere only considered a few levels of this species. Here, we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model significantly improves the calculation of the solar spectral irradiance at near-UV wavelengths, which is important for Earth atmospheric studies, and particularly for ozone chemistry.

  11. Ion-reversibility studies in amorphous solids using the two-atom scattering model

    International Nuclear Information System (INIS)

    Oen, O.S.

    1981-06-01

    An analytical two-atom scattering model has been developed to treat the recent discovery of the enhancement near 180 0 of Rutherford backscattering yields from disordered solids. In contrast to conventional calculations of Rutherford backscattering that treat scattering from a single atom only (the backscattering atom), the present model includes the interaction of a second atom lying between the target surface and the backscattering plane. The projectile ion makes a glancing collision with this second atom both before and after it is backscattered. The model predicts an enhancement effect whose physical origin arises from the tolerance of path for those ions whose inward and outward trajectories lie in the vicinity of the critical impact parameter. Results using Moliere scattering show how the yield enhancement depends on ion energy, backscattering depth, exit angle, scattering potential, atomic numbers of the projectile and target, and target density. In the model the critical impact parameter and critical angle play important roles. It is shown that these quantities depend on a single dimensionless parameter and analytical expressions for them are given which are accurate to better than 1%

  12. Multimode quantum model of a cw atom laser

    International Nuclear Information System (INIS)

    Hope, J.J.; Haine, S.A.; Savage, C.M.

    2002-01-01

    Full text: Laser cooling allows dilute atomic gases to be cooled to within K of absolute zero. Ultracold gases were first achieved twenty years ago and have since found applications in areas such as spectroscopy, time standards, frequency standards, quantum information processing and atom optics. The atomic analogue of the lasing mode in optical lasers is Bose-Einstein Condensation (BEC), in which a cooled sample of atoms condense into the lowest energy quantum state. This new state of matter was recently achieved in dilute Bose gases in 1995. Atoms coupled out of a BEC exhibit long-range spatial coherence, and provide the coldest atomic source currently available. These atomic sources are called 'atom lasers' because the BEC is analogous to the lasing mode of an optical laser. The high spectral flux from optical lasers is caused by a process called gain-narrowing, which requires continuous wave (cw) operation. Coupling a BEC quickly into an untrapped state forms a coherent atomic beam but it has a spread in momentum as large as the trapped BEC. Coupling the atoms out more slowly reduces the output linewidth at the expense of reducing the overall flux. These atom lasers are equivalent to Q-switched optical lasers. A cw atom laser with gain-narrowing would produce an increasingly monoenergetic output as the flux increased, dramatically improving the spectral flux. A cw atom laser is therefore a major goal of the atom optics community, but there are several theoretical and practical obstacles to understanding the complexities of such a system. The main obstacle to the production of a cw atom laser is the technical difficulties involved in continuously pumping the lasing mode. No complete theory exists which describes a cw atom laser. Complete cw atom laser models require a quantum field description due to their non-Markovian dynamics, significant spatial effects and the dependence of the output on the quantum statistics of the lasing mode. The extreme dimensionality

  13. Hydrogen atom model for nucleon and pion

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

    Discussion on Dion as double charge particle, covering that on semi classical model, proton Dionium model consequence, symmetry group in hydrogen, hydrogen atom dynamic group, and discussion on relativistic dynamic group, covering relativistic equation for hydrogen, operator extension of SO(4, 2), application of SO(4,2)O SO(4,2), and hydrogen complete equation, are given. (author)

  14. Stability of relaxed Lennard-Jones models made of 500 to 6000 atoms

    International Nuclear Information System (INIS)

    Raoult, B.; Farges, J.; Feraudy, M.F. de; Torchet, G.

    1989-01-01

    We present a study of the stability of clusters models made of a number N of atoms in the range 500 to 6000 atoms, freely interacting through the Lennard-Jones potential. The potential energy per atom, calculated for relaxed models, shows that stable models belong to an icosahedral sequence when N<1600 and to a decahedral sequence beyond. A coexistence size range of both structures is discussed in connection with experimental results on argon clusters in free jet expansions. (orig.)

  15. Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding

    Science.gov (United States)

    Konovalenko S., Iv.; Konovalenko, Ig. S.; Psakhie, S. G.

    2017-12-01

    Molecular dynamics model of atomic scale friction stir welding has been developed. Formation of a butt joint between two crystallites was modeled by means of rotating rigid conical tool traveling along the butt joint line. The formed joint had an intermixed atomic structure composed of atoms initially belonged to the opposite mated piece of metal. Heat removal was modeled by adding the extra viscous force to peripheral atomic layers. This technique provides the temperature control in the tool-affected zone during welding. Auxiliary vibration action was added to the rotating tool. The model provides the variation of the tool's angular velocity, amplitude, frequency and direction of the auxiliary vibration action to provide modeling different welding modes.

  16. Three-dimensional time-dependent computer modeling of the electrothermal atomizers for analytical spectrometry

    Science.gov (United States)

    Tsivilskiy, I. V.; Nagulin, K. Yu.; Gilmutdinov, A. Kh.

    2016-02-01

    A full three-dimensional nonstationary numerical model of graphite electrothermal atomizers of various types is developed. The model is based on solution of a heat equation within solid walls of the atomizer with a radiative heat transfer and numerical solution of a full set of Navier-Stokes equations with an energy equation for a gas. Governing equations for the behavior of a discrete phase, i.e., atomic particles suspended in a gas (including gas-phase processes of evaporation and condensation), are derived from the formal equations molecular kinetics by numerical solution of the Hertz-Langmuir equation. The following atomizers test the model: a Varian standard heated electrothermal vaporizer (ETV), a Perkin Elmer standard THGA transversely heated graphite tube with integrated platform (THGA), and the original double-stage tube-helix atomizer (DSTHA). The experimental verification of computer calculations is carried out by a method of shadow spectral visualization of the spatial distributions of atomic and molecular vapors in an analytical space of an atomizer.

  17. Classical trajectory perspective of atomic ionization in strong laser fields. Semiclassical modeling

    International Nuclear Information System (INIS)

    Liu, Jie

    2014-01-01

    Dealing with timely and interesting issues in strong laser physics. Illustrates complex strong field atomic ionization with the simple semiclassical model of classical trajectory perspective for the first time. Provides a theoretical model that can be used to account for recent experiments. The ionization of atoms and molecules in strong laser fields is an active field in modern physics and has versatile applications in such as attosecond physics, X-ray generation, inertial confined fusion (ICF), medical science and so on. Classical Trajectory Perspective of Atomic Ionization in Strong Laser Fields covers the basic concepts in this field and discusses many interesting topics using the semiclassical model of classical trajectory ensemble simulation, which is one of the most successful ionization models and has the advantages of a clear picture, feasible computing and accounting for many exquisite experiments quantitatively. The book also presents many applications of the model in such topics as the single ionization, double ionization, neutral atom acceleration and other timely issues in strong field physics, and delivers useful messages to readers with presenting the classical trajectory perspective on the strong field atomic ionization. The book is intended for graduate students and researchers in the field of laser physics, atom molecule physics and theoretical physics. Dr. Jie Liu is a professor of Institute of Applied Physics and Computational Mathematics, China and Peking University.

  18. Quantum simulation of transverse Ising models with Rydberg atoms

    Science.gov (United States)

    Schauss, Peter

    2018-04-01

    Quantum Ising models are canonical models for the study of quantum phase transitions (Sachdev 1999 Quantum Phase Transitions (Cambridge: Cambridge University Press)) and are the underlying concept for many analogue quantum computing and quantum annealing ideas (Tanaka et al Quantum Spin Glasses, Annealing and Computation (Cambridge: Cambridge University Press)). Here we focus on the implementation of finite-range interacting Ising spin models, which are barely tractable numerically. Recent experiments with cold atoms have reached the interaction-dominated regime in quantum Ising magnets via optical coupling of trapped neutral atoms to Rydberg states. This approach allows for the tunability of all relevant terms in an Ising spin Hamiltonian with 1/{r}6 interactions in transverse and longitudinal fields. This review summarizes the recent progress of these implementations in Rydberg lattices with site-resolved detection. Strong correlations in quantum Ising models have been observed in several experiments, starting from a single excitation in the superatom regime up to the point of crystallization. The rapid progress in this field makes spin systems based on Rydberg atoms a promising platform for quantum simulation because of the unmatched flexibility and strength of interactions combined with high control and good isolation from the environment.

  19. Atomic Data and Modelling for Fusion: the ADAS Project

    International Nuclear Information System (INIS)

    Summers, H. P.; O'Mullane, M. G.

    2011-01-01

    The paper is an update on the Atomic Data and Analysis Structure, ADAS, since ICAM-DATA06 and a forward look to its evolution in the next five years. ADAS is an international project supporting principally magnetic confinement fusion research. It has participant laboratories throughout the world, including ITER and all its partner countries. In parallel with ADAS, the ADAS-EU Project provides enhanced support for fusion research at Associated Laboratories and Universities in Europe and ITER. OPEN-ADAS, sponsored jointly by the ADAS Project and IAEA, is the mechanism for open access to principal ADAS atomic data classes and facilitating software for their use. EXTENDED-ADAS comprises a variety of special, integrated application software, beyond the purely atomic bounds of ADAS, tuned closely to specific diagnostic analyses and plasma models.The current scientific content and scope of these various ADAS and ADAS related activities are briefly reviewed. These span a number of themes including heavy element spectroscopy and models, charge exchange spectroscopy, beam emission spectroscopy and special features which provide a broad baseline of atomic modelling and support. Emphasis will be placed on 'lifting the fundamental data baseline'--a principal ADAS task for the next few years. This will include discussion of ADAS and ADAS-EU coordinated and shared activities and some of the methods being exploited.

  20. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    Science.gov (United States)

    Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.; hide

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

  1. Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.

    Science.gov (United States)

    Orben, Claudia M; Dittrich, Birger

    2014-06-01

    For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.

  2. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  3. Interfacial Thermal Transport via One-Dimensional Atomic Junction Model

    Directory of Open Access Journals (Sweden)

    Guohuan Xiong

    2018-03-01

    Full Text Available In modern information technology, as integration density increases rapidly and the dimension of materials reduces to nanoscale, interfacial thermal transport (ITT has attracted widespread attention of scientists. This review introduces the latest theoretical development in ITT through one-dimensional (1D atomic junction model to address the thermal transport across an interface. With full consideration of the atomic structures in interfaces, people can apply the 1D atomic junction model to investigate many properties of ITT, such as interfacial (Kapitza resistance, nonlinear interface, interfacial rectification, and phonon interference, and so on. For the ballistic ITT, both the scattering boundary method (SBM and the non-equilibrium Green’s function (NEGF method can be applied, which are exact since atomic details of actual interfaces are considered. For interfacial coupling case, explicit analytical expression of transmission coefficient can be obtained and it is found that the thermal conductance maximizes at certain interfacial coupling (harmonic mean of the spring constants of the two leads and the transmission coefficient is not a monotonic decreasing function of phonon frequency. With nonlinear interaction—phonon–phonon interaction or electron–phonon interaction at interface, the NEGF method provides an efficient way to study the ITT. It is found that at weak linear interfacial coupling, the nonlinearity can improve the ITT, but it depresses the ITT in the case of strong-linear coupling. In addition, the nonlinear interfacial coupling can induce thermal rectification effect. For interfacial materials case which can be simulated by a two-junction atomic chain, phonons show interference effect, and an optimized thermal coupler can be obtained by tuning its spring constant and atomic mass.

  4. Atomic process calculations in hot dense plasmas using average atom models

    International Nuclear Information System (INIS)

    Velarde, G.; Aragones, J.M.; Gamez, L.; Honrubia, J.J.; Martinez-Val, J.M.; Minguez, E.; Ocana, J.L.; Perlado, J.M.; Serrano, J.F.

    1987-01-01

    During the past years, an important effort has been devoted in the authors Institute to develop the NORCLA code, which in the first version was characterized by the following features: one-dimensional lagrangian mesh; equilibrium between radiation, ion and electron species; local alpha energy deposition; neutron transport by the discrete ordinates method and analytical equation of state, opacities and conductivities. In the successive versions of NORCLA, EOS and electron conductivities were modified by the pressure ionization and degeneracy corrections; a module was also developed for computing the energy deposition of the incident ion beams coupled to the energy equation, and a code to calculate the alpha particle transport and energy deposition. Recently, a 3T version of the NORCLA code, with tabular EOS, opacities and conductivities, laser ray tracing and suprathermal electrons transport has been produced. In this article, the atomic physic models developed to determine more accurate the atomic data, such as EOS and opacities are explained, giving a brief description and a comparison of them. As a result of this development, a DENIM Atomic Data Library is being generated, taking some data and procedures from the SESAME Library. This library is presented, including a comparison of the opacity data for aluminium and iron at different densities and temperatures. Conclusions about this work are presented, and the ongoing developments summarized

  5. Atomic scale modelling of materials of the nuclear fuel cycle

    International Nuclear Information System (INIS)

    Bertolus, M.

    2011-10-01

    This document written to obtain the French accreditation to supervise research presents the research I conducted at CEA Cadarache since 1999 on the atomic scale modelling of non-metallic materials involved in the nuclear fuel cycle: host materials for radionuclides from nuclear waste (apatites), fuel (in particular uranium dioxide) and ceramic cladding materials (silicon carbide). These are complex materials at the frontier of modelling capabilities since they contain heavy elements (rare earths or actinides), exhibit complex structures or chemical compositions and/or are subjected to irradiation effects: creation of point defects and fission products, amorphization. The objective of my studies is to bring further insight into the physics and chemistry of the elementary processes involved using atomic scale modelling and its coupling with higher scale models and experimental studies. This work is organised in two parts: on the one hand the development, adaptation and implementation of atomic scale modelling methods and validation of the approximations used; on the other hand the application of these methods to the investigation of nuclear materials under irradiation. This document contains a synthesis of the studies performed, orientations for future research, a detailed resume and a list of publications and communications. (author)

  6. A collisional-radiative average atom model for hot plasmas

    International Nuclear Information System (INIS)

    Rozsnyai, B.F.

    1996-01-01

    A collisional-radiative 'average atom' (AA) model is presented for the calculation of opacities of hot plasmas not in the condition of local thermodynamic equilibrium (LTE). The electron impact and radiative rate constants are calculated using the dipole oscillator strengths of the average atom. A key element of the model is the photon escape probability which at present is calculated for a semi infinite slab. The Fermi statistics renders the rate equation for the AA level occupancies nonlinear, which requires iterations until the steady state. AA level occupancies are found. Detailed electronic configurations are built into the model after the self-consistent non-LTE AA state is found. The model shows a continuous transition from the non-LTE to the LTE state depending on the optical thickness of the plasma. 22 refs., 13 figs., 1 tab

  7. Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley

    2014-07-01

    Coarse-grained models of atomic systems, created by aggregating groups of atoms into molecules to reduce the number of degrees of freedom, have been used for decades in important scientific and technological applications. In recent years, interest in developing a more rigorous theory for coarse graining and in assessing the predictivity of coarse-grained models has arisen. In this work, Bayesian methods for the calibration and validation of coarse-grained models of atomistic systems in thermodynamic equilibrium are developed. For specificity, only configurational models of systems in canonical ensembles are considered. Among major challenges in validating coarse-grained models are (1) the development of validation processes that lead to information essential in establishing confidence in the model's ability predict key quantities of interest and (2), above all, the determination of the coarse-grained model itself; that is, the characterization of the molecular architecture, the choice of interaction potentials and thus parameters, which best fit available data. The all-atom model is treated as the "ground truth," and it provides the basis with respect to which properties of the coarse-grained model are compared. This base all-atom model is characterized by an appropriate statistical mechanics framework in this work by canonical ensembles involving only configurational energies. The all-atom model thus supplies data for Bayesian calibration and validation methods for the molecular model. To address the first challenge, we develop priors based on the maximum entropy principle and likelihood functions based on Gaussian approximations of the uncertainties in the parameter-to-observation error. To address challenge (2), we introduce the notion of model plausibilities as a means for model selection. This methodology provides a powerful approach toward constructing coarse-grained models which are most plausible for given all-atom data. We demonstrate the theory and

  8. Macromolecular refinement by model morphing using non-atomic parameterizations.

    Science.gov (United States)

    Cowtan, Kevin; Agirre, Jon

    2018-02-01

    Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.

  9. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.

    Science.gov (United States)

    Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  10. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  11. Gas Atomization of Aluminium Melts: Comparison of Analytical Models

    Directory of Open Access Journals (Sweden)

    Georgios Antipas

    2012-06-01

    Full Text Available A number of analytical models predicting the size distribution of particles during atomization of Al-based alloys by N2, He and Ar gases were compared. Simulations of liquid break up in a close coupled atomizer revealed that the finer particles are located near the center of the spray cone. Increasing gas injection pressures led to an overall reduction of particle diameters and caused a migration of the larger powder particles towards the outer boundary of the flow. At sufficiently high gas pressures the spray became monodisperse. The models also indicated that there is a minimum achievable mean diameter for any melt/gas system.

  12. The Chocolate Shop and Atomic Orbitals: A New Atomic Model Created by High School Students to Teach Elementary Students

    Science.gov (United States)

    Liguori, Lucia

    2014-01-01

    Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…

  13. Multi-atom Jaynes-Cummings model with nonlinear effects

    International Nuclear Information System (INIS)

    Aleixo, Armando Nazareno Faria; Balantekin, Akif Baha; Ribeiro, Marco Antonio Candido

    2001-01-01

    The standard Jaynes-Cummings (JC) model and its extensions, normally used in quantum optics, idealizes the interaction of matter with electromagnetic radiation by a simple Hamiltonian of a two-level atom coupled to a single bosonic mode. This Hamiltonian has a fundamental importance to the field of quantum optics and it is a central ingredient in the quantized description of any optical system involving the interaction between light and atoms. The JC Hamiltonian defines a molecule, a composite system formed from the coupling of a two-state system and a quantized harmonic oscillator. For this Hamiltonian, mostly the single-particle situation has been studied. This model can also be extended for the situation where one has N two-level systems, which interact only with the electromagnetic radiation. In this case the effects of the spatial distribution of the particles it is not taken into account and the spin angular momentum S-circumflex i of each particle contributes to form a total angular momentum J-circumflex of the system. When one considers the effects due to the spatial variation in the field intensity in a nonlinear medium it is necessary to further add a Kerr term to the standard JC Hamiltonian. This kind of nonlinear JC Hamiltonian is used in the study of micro masers. Another nonlinear variant of the JC model takes the coupling between matter and the radiation to depend on the intensity of the electromagnetic field. This model is interesting since this kind of interaction means that effectively the coupling is proportional to the amplitude of the field representing a very simple case of a nonlinear interaction corresponding to a more realistic physical situation. In this work we solve exactly the problem of the interaction of a N two-level atoms with an electromagnetic radiation when nonlinear effects due to the spatial variation in the field intensity in a nonlinear Kerr medium and the dependence on the intensity of the electromagnetic field on the matter

  14. Model for pairing phase transition in atomic nuclei

    International Nuclear Information System (INIS)

    Schiller, A.; Guttormsen, M.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.

    2002-01-01

    A model is developed which allows the investigation and classification of the pairing phase transition in atomic nuclei. The regions of the parameter space are discussed for which a pairing phase transition can be observed. The model parameters include number of particles, attenuation of pairing correlations with increasing seniority, single-particle level spacing, and pairing gap parameter

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

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Fernandez Martinez, A.

    1985-01-01

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

  16. Nonclassical Effects of a Four-Level Excited-Doublet Atom Model

    International Nuclear Information System (INIS)

    Zhang Jiansong; Xu Jingbo

    2006-01-01

    We adopt a dynamical algebraic method to study a four-level excited-doublet atom model and obtain the explicit expressions of the time-evolution operator and the density operator for the system. The nonclassical effects of the system, such as collapses and revivals of the atomic inversion and squeezing of the radiation field, are also discussed.

  17. Student perception and conceptual development as represented by student mental models of atomic structure

    Science.gov (United States)

    Park, Eun Jung

    The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced

  18. Atomic data for integrated tokamak modelling

    International Nuclear Information System (INIS)

    Toekesi, K.

    2013-01-01

    The Integrated Tokamak Modeling Task Force (ITM-TF) was set up in 2004. The main target is to coordinate the European fusion modeling effort and providing a complete European modeling structure for International Thermonuclear Experimental Reactor (ITER), with the highest degree of flexibility. For the accurate simulation of the processes in the active fusion reactor in the ITM-TF, numerous atomic, molecular, nuclear and surface related data are required. In this work we present total-, single- and multiple-ionization and charge exchange cross sections in close connection to the ITM-TF. Interpretation of these cross sections in multi-electron ion-atom collisions is a challenging task for theories. The main difficulty is caused by the many-body feature of the collision, involving the projectile, projectile electron(s), target nucleus, and target electron(s). The classical trajectory Monte Carlo (CTMC) method has been quite successful in dealing with the atomic processes in ion-atom collisions. One of the advantages of the CTMC method is that many-body interactions are exactly taken into account related CTMC simulations for a various collision systems are presented. To highlight the efficiency of the method we present electron emission cross sections in collision between dressed Al q+ ions with He target. The theory delivers separate spectra for electrons emitted from the target and the projectile. By summing these two components in the rest frame of the target we may make a comparison with available experimental data. For the collision system in question, a significant contribution from Fermi-shuttle ionization has to be expected in the spectra at energies higher than E=0.5 m e (nV) 2 , where m e is the mass of the electron, V the projectile velocity and n an integer greater than 1. We found enhanced electron yields compared to first order theory in this region of CTMC spectra, which can be directly attributed to the contribution of Fermi-shuttle type multiple

  19. First-Order Quantum Phase Transition for Dicke Model Induced by Atom-Atom Interaction

    International Nuclear Information System (INIS)

    Zhao Xiu-Qin; Liu Ni; Liang Jiu-Qing

    2017-01-01

    In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model’s ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength. (paper)

  20. Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

    Science.gov (United States)

    Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

    2015-02-02

    Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Optical model theory of elastic electron- and positron-atom scattering at intermediate energies

    International Nuclear Information System (INIS)

    Joachain, C.J.

    1977-01-01

    It is stated that the basic idea of the optical model theory is to enable analysis of the elastic scattering of a particle from a complex target by replacing the complicated interactions between the beam and the target by an optical potential, or pseudopotential, in which the incident particle moves. Once the optical potential is determined the original many-body elastic scattering problem reduces to a one-body situation. The resulting optical potential is, however, a very complicated operator, and the formal expressions obtained from first principles for the optical potential can only be evaluated approximately in a few simple cases, such as high energy elastic hadron-nucleus scattering, for the the optical potential can be expressed in terms of two-body hadron-nucleon amplitudes, and the non-relativistic elastic scattering of fast charged particles by atoms. The elastic scattering of an electron or positron by a neutral atom at intermediate energies is here considered. Exchange effects between the projectile and the atomic electrons are considered; also absorption and polarisation effects. Applications of the full-wave optical model have so far only been made to the elastic scattering of fast electrons and positrons by atomic H, He, Ne, and Ar. Agreements of the optical model results with absolute measurements of differential cross sections for electron scattering are very good, an agreement that improves as the energy increases, but deteriorates quickly as the incident energy becomes lower than 50 eV for atomic H or 100 eV for He. For more complex atoms the optical model calculations also appear very encouraging. With regard to positron-atom elastic scattering the optical model results for positron-He scattering differ markedly at small angles from the corresponding electron-He values. It would be interesting to have experimental angular distributions of positron-atom elastic scattering in order to check predictions of the optical model theory. (U.K.)

  2. Electron structure of atoms in laser plasma: The Debye shielding model

    International Nuclear Information System (INIS)

    Sako, Tokuei; Okutsu, Hiroshi; Yamanouchi, Kaoru

    2005-01-01

    The electronic structure and the energy spectra of multielectron atoms in laser plasmas are examined by the Debye shielding model. The effect of the plasma environment on the electrons bound in an atom is taken into account by introducing the screened Coulomb-type potentials into the electronic Hamiltonian of an atom in place of the standard nuclear attraction and electron repulsion potentials. The capabilities of this new Hamiltonian are demonstrated for He and Li in laser plasmas. (author)

  3. Energy exchange in thermal energy atom-surface scattering: impulsive models

    International Nuclear Information System (INIS)

    Barker, J.A.; Auerbach, D.J.

    1979-01-01

    Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

  4. Hidden Markov Model of atomic quantum jump dynamics in an optically probed cavity

    DEFF Research Database (Denmark)

    Gammelmark, S.; Molmer, K.; Alt, W.

    2014-01-01

    We analyze the quantum jumps of an atom interacting with a cavity field. The strong atom- field interaction makes the cavity transmission depend on the time dependent atomic state, and we present a Hidden Markov Model description of the atomic state dynamics which is conditioned in a Bayesian...... manner on the detected signal. We suggest that small variations in the observed signal may be due to spatial motion of the atom within the cavity, and we represent the atomic system by a number of hidden states to account for both the small variations and the internal state jump dynamics. In our theory...

  5. Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates

    NARCIS (Netherlands)

    Baron, R; de Vries, AH; Hunenberger, PH; van Gunsteren, WF

    2006-01-01

    Molecular liquids can be modeled at different levels of spatial resolution. In atomic-level (AL) models, all (heavy) atoms can be explicitly simulated. In coarse-grained (CG) models, particles (beads) that represent groups of covalently bound atoms are used as elementary units. Ideally, a CG model

  6. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  7. Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope

    Energy Technology Data Exchange (ETDEWEB)

    Quan, Wei; Lv, Lin, E-mail: lvlinlch1990@163.com; Liu, Baiqi [School of Instrument Science and Opto-Electronics Engineering, Beihang University, Beijing 100191 (China)

    2014-11-15

    In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.

  8. ADAS: Atomic data, modelling and analysis for fusion

    International Nuclear Information System (INIS)

    Summers, H. P.; O'Mullane, M. G.; Whiteford, A. D.; Badnell, N. R.; Loch, S. D.

    2007-01-01

    The Atomic Data and Analysis Structure, ADAS, comprises extensive fundamental and derived atomic data collections, interactive codes for the manipulation and generation of collisional-radiative data and models, off-line codes for large scale fundamental atomic data production and codes for diagnostic analysis in the fusion and astrophysical environments. ADAS data are organized according to precise specifications, tuned to application and are assigned to numbered ADAS data formats. Some of these formats contain very large quantities of data and some have achieved wide-scale adoption in the fusion community.The paper focuses on recent extensions of ADAS designed to orient ADAS to the needs of ITER. The issue of heavy atomic species, expected to be present as ITER wall and divertor materials, dopants or control species, will be addressed with a view to the economized handling of the emission and ionisation state data needed for diagnostic spectral analysis. Charge exchange and beam emission spectroscopic capabilities and developments in ADAS will be reviewed from an ITER perspective and in the context of a shared analysis between fusion laboratories. Finally an overview and summary of current large scale fundamental data production in the framework of the ADAS project will be given and its intended availability in both fusion and astrophysics noted

  9. Classroom: inexpensive models for teaching atomic structure and ...

    African Journals Online (AJOL)

    Classroom: inexpensive models for teaching atomic structure and compounds at junior secondary school level of education. WHK Hordzi, BA Mensah. Abstract. No Abstract. Global Journal of Educational Research Vol. 2(1&2) 2003: 33-40. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL ...

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

    International Nuclear Information System (INIS)

    Gruber, B.; Thomas, M.S.

    1980-01-01

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

  11. Optical-model analysis of exotic atom data. Pt. 1

    International Nuclear Information System (INIS)

    Batty, C.J.

    1981-01-01

    Data for kaonic atoms are fitted using a simple optical model with a potential proportional to the nuclear density. Very satisfactory fits to strong interaction shift and width values are obtained but difficulties in fitting yield values indicate that the model is not completely satisfactory. The potential strength can be related to the free kaon-nucleon scattering lengths using a model due to Deloff. A good overall representation of the data is obtained with a black-sphere model. (orig.)

  12. Extended Hubbard models for ultracold atoms in optical lattices

    International Nuclear Information System (INIS)

    Juergensen, Ole

    2015-01-01

    In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

  13. Extended Hubbard models for ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Juergensen, Ole

    2015-06-05

    In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.

  14. A simple analytical model for electronic conductance in a one dimensional atomic chain across a defect

    International Nuclear Information System (INIS)

    Khater, Antoine; Szczesniak, Dominik

    2011-01-01

    An analytical model is presented for the electronic conductance in a one dimensional atomic chain across an isolated defect. The model system consists of two semi infinite lead atomic chains with the defect atom making the junction between the two leads. The calculation is based on a linear combination of atomic orbitals in the tight-binding approximation, with a single atomic one s-like orbital chosen in the present case. The matching method is used to derive analytical expressions for the scattering cross sections for the reflection and transmission processes across the defect, in the Landauer-Buttiker representation. These analytical results verify the known limits for an infinite atomic chain with no defects. The model can be applied numerically for one dimensional atomic systems supported by appropriate templates. It is also of interest since it would help establish efficient procedures for ensemble averages over a field of impurity configurations in real physical systems.

  15. An atomic model of brome mosaic virus using direct electron detection and real-space optimization

    Science.gov (United States)

    Wang, Zhao; Hryc, Corey F.; Bammes, Benjamin; Afonine, Pavel V.; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L.; Kao, Cheng; Ludtke, Steven J.; Schmid, Michael F.; Adams, Paul D.; Chiu, Wah

    2014-09-01

    Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.

  16. Double ionization of atoms by ion impact: two-step models

    Energy Technology Data Exchange (ETDEWEB)

    Fiori, Marcelo [Departamento de Fisica, Universidad Nacional de Salta, Salta (Argentina); Rocha, A B [Instituto de Quimica, Departamento de FIsico-Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, 21949-900, RJ (Brazil); Bielschowsky, C E [Instituto de Quimica, Departamento de FIsico-Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, 21949-900, RJ (Brazil); Jalbert, Ginette [Instituto de Fisica, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, Rio de Janeiro, 21941-972, RJ (Brazil); Garibotti, C R [CONICET and Centro Atomico Bariloche, 8400 S. C. Bariloche, RIo Negro (Argentina)

    2006-04-14

    Total cross sections for the double ionization of He and Li atoms by the impact of H{sup +}, He{sup 2+} and Li{sup 3+} are calculated at intermediate and high energies within two-step models. The double ionization of He by the impact of other bare projectiles at a fixed energy is obtained as well. Single ionization probabilities are calculated within the continuum distorted wave -eikonal-initial-state (CDW-EIS) approximation. The required atomic bound and continuum wave functions are evaluated by numerically solving the atomic wave equation with an optimized potential model (OPM). Correlation between events is introduced by considering ion relaxation. The final state electronic correlation is considered by means of the so-called Gamow factor. We compare the transition probabilities resulting from our approach with those resulting from the use of a Rootham-Hartree-Fock initial state and a Coulomb continuum state with an effective charge. We find that the use of OPM waves gives a better agreement with the experimental results than with Coulomb waves.

  17. UROX 2.0: an interactive tool for fitting atomic models into electron-microscopy reconstructions

    International Nuclear Information System (INIS)

    Siebert, Xavier; Navaza, Jorge

    2009-01-01

    UROX is software designed for the interactive fitting of atomic models into electron-microscopy reconstructions. The main features of the software are presented, along with a few examples. Electron microscopy of a macromolecular structure can lead to three-dimensional reconstructions with resolutions that are typically in the 30–10 Å range and sometimes even beyond 10 Å. Fitting atomic models of the individual components of the macromolecular structure (e.g. those obtained by X-ray crystallography or nuclear magnetic resonance) into an electron-microscopy map allows the interpretation of the latter at near-atomic resolution, providing insight into the interactions between the components. Graphical software is presented that was designed for the interactive fitting and refinement of atomic models into electron-microscopy reconstructions. Several characteristics enable it to be applied over a wide range of cases and resolutions. Firstly, calculations are performed in reciprocal space, which results in fast algorithms. This allows the entire reconstruction (or at least a sizeable portion of it) to be used by taking into account the symmetry of the reconstruction both in the calculations and in the graphical display. Secondly, atomic models can be placed graphically in the map while the correlation between the model-based electron density and the electron-microscopy reconstruction is computed and displayed in real time. The positions and orientations of the models are refined by a least-squares minimization. Thirdly, normal-mode calculations can be used to simulate conformational changes between the atomic model of an individual component and its corresponding density within a macromolecular complex determined by electron microscopy. These features are illustrated using three practical cases with different symmetries and resolutions. The software, together with examples and user instructions, is available free of charge at http://mem.ibs.fr/UROX/

  18. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

    The new method is presented for the inventing an embedded atom potential (EAM potential) for liquid metals. This method uses directly the pair correlation function (PCF) of the liquid metal near the melting temperature. Because of the specific analytic form of this EAM potential, the pair term of potential can be calculated using the pair correlation function and, for example, Schommers algorithm. Other parameters of EAM potential may be found using the potential energy, module of compression and pressure at some conditions, mainly near the melting temperature, at very high temperature or in strongly compressed state. We used the simple exponential formula for effective EAM electronic density and a polynomial series for embedding energy. Molecular dynamics method was applied with L. Verlet algorithm. A series of models with 1968 atoms in the basic cube was constructed in temperature interval 323-1923 K. The thermodynamic properties of liquid cesium, structure data and self-diffusion coefficients are calculated. In general, agreement between the model data and known experimental ones is reasonable. The evaluation is given for the critical temperature of cesium models with EAM potential

  19. Reduction of collisional-radiative models for transient, atomic plasmas

    Science.gov (United States)

    Abrantes, Richard June; Karagozian, Ann; Bilyeu, David; Le, Hai

    2017-10-01

    Interactions between plasmas and any radiation field, whether by lasers or plasma emissions, introduce many computational challenges. One of these computational challenges involves resolving the atomic physics, which can influence other physical phenomena in the radiated system. In this work, a collisional-radiative (CR) model with reduction capabilities is developed to capture the atomic physics at a reduced computational cost. Although the model is made with any element in mind, the model is currently supplemented by LANL's argon database, which includes the relevant collisional and radiative processes for all of the ionic stages. Using the detailed data set as the true solution, reduction mechanisms in the form of Boltzmann grouping, uniform grouping, and quasi-steady-state (QSS), are implemented to compare against the true solution. Effects on the transient plasma stemming from the grouping methods are compared. Distribution A: Approved for public release; unlimited distribution, PA (Public Affairs) Clearance Number 17449. This work was supported by the Air Force Office of Scientific Research (AFOSR), Grant Number 17RQCOR463 (Dr. Jason Marshall).

  20. Atom-atom collision cascades localization

    International Nuclear Information System (INIS)

    Kirsanov, V.V.

    1980-01-01

    The presence of an impurity and thermal vibration influence on the atom-atom collision cascade development is analysed by the computer simulation method (the modificated dynamic model). It is discovered that the relatively low energetic cascades are localized with the temperature increase of an irradiated crystal. On the basis of the given effect the mechanism of splitting of the high energetic cascades into subcascades is proposed. It accounts for two factors: the primary knocked atom energy and the irradiated crystal temperature. Introduction of an impurity also localizes the cascades independently from the impurity atom mass. The cascades localization leads to intensification of the process of annealing in the cascades and reduction of the post-cascade vacancy cluster sizes. (author)

  1. Model study in chemisorption: atomic hydrogen on beryllium clusters

    International Nuclear Information System (INIS)

    Bauschlicher, C.W. Jr.

    1976-08-01

    The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be 22 cluster are discussed

  2. DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions.

    Science.gov (United States)

    Blaško, Martin; Mach, Pavel; Antušek, Andrej; Urban, Miroslav

    2018-02-08

    Using DFT modeling, we analyze the concerted action of gold atoms and dispersion interactions in cross-linked polyethylene. Our model consists of two oligomer chains (PEn) with 7, 11, 15, 19, or 23 carbon atoms in each oligomer cross-linked with one to three Au atoms through C-Au-C bonds. In structures with a single gold atom the C-Au-C bond is located in the central position of the oligomer. Binding energies (BEs) with respect to two oligomer radical fragments and Au are as high as 362-489 kJ/mol depending on the length of the oligomer chain. When the dispersion contribution in PEn-Au-PEn oligomers is omitted, BE is almost independent of the number of carbon atoms, lying between 293 and 296 kJ/mol. The dispersion energy contributions to BEs in PEn-Au-PEn rise nearly linearly with the number of carbon atoms in the PEn chain. The carbon-carbon distance in the C-Au-C moiety is around 4.1 Å, similar to the bond distance between saturated closed shell chains in the polyethylene crystal. BEs of pure saturated closed shell PEn-PEn oligomers are 51-187 kJ/mol. Both Au atoms and dispersion interactions contribute considerably to the creation of nearly parallel chains of oligomers with reasonably high binding energies.

  3. A model for the stabilization of atomic hydrogen centers in borate glasses

    International Nuclear Information System (INIS)

    Pontuschka, W.M.; Isotani, S.; Furtado, W.W.; Piccini, A.; Rabbani, S.R.

    1989-04-01

    A model describing the trapping site of the interstitial atomic hydrogen (H sup(0) sub(i) in borate glasses x-irradiated at 77 K is proposed. The hydrogen atom is stabilized at the centers of oxygen polygons belonging to B-O ring structures in the glass network by van der Waals forces. The previously reported H sup(0) sub(i) isothermal decay experimental data are discussed in the light of this microscopic model. A coupled differential equation system describing the possible reactions was numerically solved by means of Runge-Kutta's method. The parameter best fit was found by trial and error. The untrapping parameter provided an activation energy of 0.7 x 10 sup(-19) J, in good agreement with the calculated results for dispersion interactions between the stabilized atomic hydrogen and the neighbouring oxygen atoms at the vertices of hexagonal and heptagonal structures. The retrapping and recombination parameters were found to be correlated to (T sup1/2) - T sup(1/2) sub(0)) where t sub(0)=179 K is a cutoff temperature for the kinetics process. (author)

  4. Models of the Dynamics of Spatially Separated Broadband Electromagnetic Fields Interacting with Resonant Atoms

    Science.gov (United States)

    Basharov, A. M.

    2018-03-01

    The Markov model of spontaneous emission of an atom localized in a spatial region with a broadband electromagnetic field with zero photon density is considered in the conditions of coupling of the electromagnetic field with the broadband field of a neighboring space. The evolution operator of the system and the kinetic equation for the atom are obtained. It is shown that the field coupling constant affects the rate of spontaneous emission of the atom, but is not manifested in the atomic frequency shift. The analytic expression for the radiative decay constant for the atom is found to be analogous in a certain sense to the expression for the decay constant for a singly excited localized ensemble of identical atoms in the conditions when the effect of stabilization of its excited state by the Stark interaction with the vacuum broadband electromagnetic field is manifested. The model is formulated based on quantum stochastic differential equations of the non- Wiener type and the generalized algebra of the Ito differential of quantum random processes.

  5. Berry phase in a two-atom Jaynes-Cummings model with Kerr medium

    International Nuclear Information System (INIS)

    Bu Shenping; Zhang Guofeng; Liu Jia; Chen Ziyu

    2008-01-01

    The Jaynes-Cummings model (JCM) is an very important model for describing interaction between quantized electromagnetic fields and atoms in cavity quantum electrodynamics (QED). This model is generalized in many different directions since it predicts many novel quantum effects that can be verified by modern physics experimental technologies. In this paper, the Berry phase and entropy of the ground state for arbitrary photon number n of a two-atom Jaynes-Cummings model with Kerr-like medium are investigated. It is found that there is some correspondence between their images, especially the existence of a curve in the Δ-ε plane along which the energy, Berry phase and entropy all reach their special values. So it is available for detecting entanglement by applying Berry phase.

  6. Berry phase in a two-atom Jaynes-Cummings model with Kerr medium

    Energy Technology Data Exchange (ETDEWEB)

    Bu Shenping; Zhang Guofeng; Liu Jia; Chen Ziyu [Department of Physics, School of Science, BeiHang University, Xueyuan Road, Beijing 100083 (China)], E-mail: chenzy@buaa.edu.cn

    2008-12-15

    The Jaynes-Cummings model (JCM) is an very important model for describing interaction between quantized electromagnetic fields and atoms in cavity quantum electrodynamics (QED). This model is generalized in many different directions since it predicts many novel quantum effects that can be verified by modern physics experimental technologies. In this paper, the Berry phase and entropy of the ground state for arbitrary photon number n of a two-atom Jaynes-Cummings model with Kerr-like medium are investigated. It is found that there is some correspondence between their images, especially the existence of a curve in the {delta}-{epsilon} plane along which the energy, Berry phase and entropy all reach their special values. So it is available for detecting entanglement by applying Berry phase.

  7. AtomPy: an open atomic-data curation environment

    Science.gov (United States)

    Bautista, Manuel; Mendoza, Claudio; Boswell, Josiah S; Ajoku, Chukwuemeka

    2014-06-01

    We present a cloud-computing environment for atomic data curation, networking among atomic data providers and users, teaching-and-learning, and interfacing with spectral modeling software. The system is based on Google-Drive Sheets, Pandas (Python Data Analysis Library) DataFrames, and IPython Notebooks for open community-driven curation of atomic data for scientific and technological applications. The atomic model for each ionic species is contained in a multi-sheet Google-Drive workbook, where the atomic parameters from all known public sources are progressively stored. Metadata (provenance, community discussion, etc.) accompanying every entry in the database are stored through Notebooks. Education tools on the physics of atomic processes as well as their relevance to plasma and spectral modeling are based on IPython Notebooks that integrate written material, images, videos, and active computer-tool workflows. Data processing workflows and collaborative software developments are encouraged and managed through the GitHub social network. Relevant issues this platform intends to address are: (i) data quality by allowing open access to both data producers and users in order to attain completeness, accuracy, consistency, provenance and currentness; (ii) comparisons of different datasets to facilitate accuracy assessment; (iii) downloading to local data structures (i.e. Pandas DataFrames) for further manipulation and analysis by prospective users; and (iv) data preservation by avoiding the discard of outdated sets.

  8. The contribution of atom accessibility to site of metabolism models for cytochromes P450

    DEFF Research Database (Denmark)

    Rydberg, Patrik; Rostkowski, M.; Gloriam, D.E.

    2013-01-01

    Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D...... coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.......Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D...

  9. Engineering the Dynamics of Effective Spin-Chain Models for Strongly Interacting Atomic Gases

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Petrosyan, D.; Valiente, M.

    2015-01-01

    We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape of the external confining potential of the atomic gas. We...

  10. Atomic Fisher information versus atomic number

    International Nuclear Information System (INIS)

    Nagy, A.; Sen, K.D.

    2006-01-01

    It is shown that the Thomas-Fermi Fisher information is negative. A slightly more sophisticated model proposed by Gaspar provides a qualitatively correct expression for the Fisher information: Gaspar's Fisher information is proportional to the two-third power of the atomic number. Accurate numerical calculations show an almost linear dependence on the atomic number

  11. Atom counting in HAADF STEM using a statistical model-based approach: methodology, possibilities, and inherent limitations.

    Science.gov (United States)

    De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S

    2013-11-01

    In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration. © 2013 Elsevier B.V. All rights reserved.

  12. Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model

    International Nuclear Information System (INIS)

    Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En

    2012-01-01

    We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

  13. Atomic structure of graphene supported heterogeneous model catalysts

    International Nuclear Information System (INIS)

    Franz, Dirk

    2017-04-01

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp"2 → sp"3) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure, whereupon

  14. Atomic structure of graphene supported heterogeneous model catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Franz, Dirk

    2017-04-15

    Graphene on Ir(111) forms a moire structure with well defined nucleation centres. Therefore it can be utilized to create hexagonal metal cluster lattices with outstanding structural quality. At diffraction experiments these 2D surface lattices cause a coherent superposition of the moire cell structure factor, so that the measured signal intensity scales with the square of coherently scattering unit cells. This artificial signal enhancement enables the opportunity for X-ray diffraction to determine the atomic structure of small nano-objects, which are hardly accessible with any experimental technique. The uniform environment of every metal cluster makes the described metal cluster lattices on graphene/Ir(111) an attractive model system for the investigation of catalytic, magnetic and quantum size properties of ultra-small nano-objects. In this context the use of x-rays provides a maximum of flexibility concerning the possible sample environments (vacuum, selected gases, liquids, sample temperature) and allows in-situ/operando measurements. In the framework of the present thesis the structure of different metal clusters grown by physical vapor deposition in an UHV environment and after gas exposure have been investigated. On the one hand the obtained results will explore many aspects of the atomic structure of these small metal clusters and on the other hand the presented results will proof the capabilities of the described technique (SXRD on cluster lattices). For iridium, platinum, iridium/palladium and platinum/rhodium the growth on graphene/Ir(111) of epitaxial, crystalline clusters with an ordered hexagonal lattice arrangement has been confirmed using SXRD. The clusters nucleate at the hcp sites of the moire cell and bind via rehybridization of the carbon atoms (sp{sup 2} → sp{sup 3}) to the Ir(111) substrate. This causes small displacements of the substrate atoms, which is revealed by the diffraction experiments. All metal clusters exhibit a fcc structure

  15. Influence of the plasma environment on atomic structure using an ion-sphere model

    Science.gov (United States)

    Belkhiri, Madeny; Fontes, Christopher J.; Poirier, Michel

    2015-09-01

    Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22 +, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the multiconfiguration Dirac-Fock value of B. Saha and S. Fritzsche [J. Phys. B 40, 259 (2007), 10.1088/0953-4075/40/2/002]. Last, the present model is compared to experimental data in titanium measured on the terawatt Astra facility and provides values for electron temperature and density in agreement with the maria code.

  16. Modeling and understanding of effects of randomness in arrays of resonant meta-atoms

    DEFF Research Database (Denmark)

    Tretyakov, Sergei A.; Albooyeh, Mohammad; Alitalo, Pekka

    2013-01-01

    In this review presentation we will discuss approaches to modeling and understanding electromagnetic properties of 2D and 3D lattices of small resonant particles (meta-atoms) in transition from regular (periodic) to random (amorphous) states. Nanostructured metasurfaces (2D) and metamaterials (3D......) are arrangements of optically small but resonant particles (meta-atoms). We will present our results on analytical modeling of metasurfaces with periodical and random arrangements of electrically and magnetically resonant meta-atoms with identical or random sizes, both for the normal and oblique-angle excitations....... We show how the electromagnetic response of metasurfaces is related to the statistical parameters of the structure. Furthermore, we will discuss the phenomenon of anti-resonance in extracted effective parameters of metamaterials and clarify its relation to the periodicity (or amorphous nature...

  17. Terrestrial magnetospheric imaging: Numerical modeling of low energy neutral atoms

    International Nuclear Information System (INIS)

    Moore, K.R.; Funsten, H.O.; McComas, D.J.; Scime, E.E.; Thomsen, M.F.

    1993-01-01

    Imaging of the terrestrial magnetosphere can be performed by detection of low energy neutral atoms (LENAs) that are produced by charge exchange between magnetospheric plasma ions and cold neutral atoms of the Earth's geocorona. As a result of recent instrumentation advances it is now feasible to make energy-resolved measurements of LENAs from less than I key to greater than 30 key. To model expected LENA fluxes at a spacecraft, we initially used a simplistic, spherically symmetric magnetospheric plasma model. 6 We now present improved calculations of both hydrogen and oxygen line-of-sight LENA fluxes expected on orbit for various plasma regimes as predicted by the Rice University Magnetospheric Specification Model. We also estimate expected image count rates based on realistic instrument geometric factors, energy passbands, and image accumulation intervals. The results indicate that presently proposed LENA instruments are capable of imaging of storm time ring current and potentially even quiet time ring current fluxes, and that phenomena such as ion injections from the tail and subsequent drifts toward the dayside magnetopause may also be deduced

  18. Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms

    International Nuclear Information System (INIS)

    Romero, Rodolfo H.; Gomez, Sergio S.

    2006-01-01

    We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown

  19. Analytical model for relativistic corrections to the nuclear magnetic shielding constant in atoms

    Energy Technology Data Exchange (ETDEWEB)

    Romero, Rodolfo H. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)]. E-mail: rhromero@exa.unne.edu.ar; Gomez, Sergio S. [Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes (Argentina)

    2006-04-24

    We present a simple analytical model for calculating and rationalizing the main relativistic corrections to the nuclear magnetic shielding constant in atoms. It provides good estimates for those corrections and their trends, in reasonable agreement with accurate four-component calculations and perturbation methods. The origin of the effects in deep core atomic orbitals is manifestly shown.

  20. Semi-analytical wave functions in relativistic average atom model for high-temperature plasmas

    International Nuclear Information System (INIS)

    Guo Yonghui; Duan Yaoyong; Kuai Bin

    2007-01-01

    The semi-analytical method is utilized for solving a relativistic average atom model for high-temperature plasmas. Semi-analytical wave function and the corresponding energy eigenvalue, containing only a numerical factor, are obtained by fitting the potential function in the average atom into hydrogen-like one. The full equations for the model are enumerated, and more attentions are paid upon the detailed procedures including the numerical techniques and computer code design. When the temperature of plasmas is comparatively high, the semi-analytical results agree quite well with those obtained by using a full numerical method for the same model and with those calculated by just a little different physical models, and the result's accuracy and computation efficiency are worthy of note. The drawbacks for this model are also analyzed. (authors)

  1. Free-free opacity in dense plasmas with an average atom model

    International Nuclear Information System (INIS)

    Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick; Kilcrease, David Parker; Starrett, Charles Edward

    2017-01-01

    A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.

  2. An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

    Directory of Open Access Journals (Sweden)

    Yan-Zi Yu

    2015-01-01

    Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

  3. Semiclassical model of atomic collisions: stopping and capture of the heavy charged particles and exotic atom formation

    International Nuclear Information System (INIS)

    Beck, W.A.

    2000-01-01

    The semiclassical model of atomic collisions, especially in different areas of the maximum stopping, when proton collides at the velocity of the boron order velocity, providing as the result for interactions of many bodies with an electron target, enabling application of the model with high degree of confidence to a clearly expressed experimental problem, such the antiproton capture on helium, is presented. The semiclassical collision model and stopping energy are considered. The stopping and capture of negatively-charged particles are investigated. The capture and angular moments of antiprotons, captures at the end of the collision cascade, are presented [ru

  4. An enlarged superfluid model of atomic nucleus

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Horoi, M.

    1989-01-01

    The well known superfluid model (or quasiparticle phonon nuclear model (QPNM)) of atomic nucleus is enlarged by including an adequate four-nucleon effective interaction in addition to the pairing and long-range effective residual interactions. New experimental data can be explained without affecting those observables already described by the QPNM and in addition new features can be enumerated: 1) superfluidities of the neutron and proton systems may be generated by one another; 2) the phase structure is enriched by a new superfluid phase dominated by alpha-type correlations (ATC) and 3) superfluid isomers and their bands of elementary excitations are predicted. Unusual large two-nucleon and alpha transfer reactions cross sections as well as some unusual large alpha decay widths can be explained. (author). 46 refs, 3 figs, 2 tabs

  5. Interaction of attosecond electromagnetic pulses with atoms: The exactly solvable model

    International Nuclear Information System (INIS)

    Popov, Yu. V.; Kouzakov, K. A.; Vinitsky, S. I.; Gusev, A. A.

    2007-01-01

    We consider the exactly solvable model of interaction of zero-duration electromagnetic pulses with an atom. The model has a number of peculiar properties which are outlined in the cases of a single pulse and two opposite pulses. In perspective, it can be useful in different fields of physics involving interaction of attosecond laser pulses with quantum systems

  6. Quantitative composition determination at the atomic level using model-based high-angle annular dark field scanning transmission electron microscopy

    International Nuclear Information System (INIS)

    Martinez, G.T.; Rosenauer, A.; De Backer, A.; Verbeeck, J.; Van Aert, S.

    2014-01-01

    High angle annular dark field scanning transmission electron microscopy (HAADF STEM) images provide sample information which is sensitive to the chemical composition. The image intensities indeed scale with the mean atomic number Z. To some extent, chemically different atomic column types can therefore be visually distinguished. However, in order to quantify the atomic column composition with high accuracy and precision, model-based methods are necessary. Therefore, an empirical incoherent parametric imaging model can be used of which the unknown parameters are determined using statistical parameter estimation theory (Van Aert et al., 2009, [1]). In this paper, it will be shown how this method can be combined with frozen lattice multislice simulations in order to evolve from a relative toward an absolute quantification of the composition of single atomic columns with mixed atom types. Furthermore, the validity of the model assumptions are explored and discussed. - Highlights: • A model-based method is extended from a relative toward an absolute quantification of chemical composition of single atomic columns from HAADF HRSTEM images. • The methodology combines statistical parameter estimation theory with frozen lattice multislice simulations to quantify chemical composition atomic column by atomic column. • Validity and limitations of this model-based method are explored and discussed. • Quantification results obtained for a complex structure show agreement with EDX refinement

  7. The entanglement between two isolated atoms in the double mode–mode competition model

    International Nuclear Information System (INIS)

    Qin, Wu; Mao-Fa, Fang; Yao-Hua, Hu; Jian-Wu, Cai

    2009-01-01

    Extending the double Jaynes–Cummings model to a more complicated case where the mode–mode competition is considered, we investigate the entanglement character of two isolated atoms by means of concurrence, and discuss the dependence of atom–atom entanglement on the different initial state and the relative coupling strength between the atom and the corresponding cavity field. The results show that the amplitude and the period of the atom–atom entanglement evolution can be controlled by the choice of initial state and relative coupling strength, respectively. We find that the phenomenon of entanglement sudden death (ESD) is sensitive to the initial conditions. The length of the time interval for zero entanglement depends not only on the initial degree of entanglement between two atoms but also on the relative coupling strength of atom–field interaction. The ESD effect can be weakened by enhancing the mode–mode competition between the three- and single-photon processes. (classical areas of phenomenology)

  8. COUPLED ATOMIZATION AND SPRAY MODELLING IN THE SPRAY FORMING PROCESS USING OPENFOAM

    DEFF Research Database (Denmark)

    Gjesing, Rasmus; Hattel, Jesper Henri; Fritsching, Udo

    2009-01-01

    The paper presents a numerical model capable of simulating the atomization, break-up and in-flight spray phenomena in the spray forming process. The model is developed and implemented in the freeware code openFOAM. The focus is on studying the coupling effect of the melt break-up phenomena...

  9. Atomic transport properties

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    As presented in the first chapter of this book, atomic transport properties govern a large panel of nuclear fuel properties, from its microstructure after fabrication to its behaviour under irradiation: grain growth, oxidation, fission product release, gas bubble nucleation. The modelling of the atomic transport properties is therefore the key to understanding and predicting the material behaviour under irradiation or in storage conditions. In particular, it is noteworthy that many modelling techniques within the so-called multi-scale modelling scheme of materials make use of atomic transport data as input parameters: activation energies of diffusion, diffusion coefficients, diffusion mechanisms, all of which are then required to be known accurately. Modelling approaches that are readily used or which could be used to determine atomic transport properties of nuclear materials are reviewed here. They comprise, on the one hand, static atomistic calculations, in which the migration mechanism is fixed and the corresponding migration energy barrier is calculated, and, on the other hand, molecular dynamics calculations and kinetic Monte-Carlo simulations, for which the time evolution of the system is explicitly calculated. (author)

  10. A distributed atomic physics database and modeling system for plasma spectroscopy

    International Nuclear Information System (INIS)

    Nash, J.K.; Liedahl, D.; Chen, M.H.; Iglesias, C.A.; Lee, R.W.; Salter, J.M.

    1995-08-01

    We are undertaking to develop a set of computational capabilities which will facilitate the access, manipulation, and understanding of atomic data in calculations of x-ray spectral modeling. In this present limited description we will emphasize the objectives for this work, the design philosophy, and aspects of the atomic database, as a more complete description of this work is available. The project is referred to as the Plasma Spectroscopy Initiative; the computing environment is called PSI, or the ''PSI shell'' since the primary interface resembles a UNIX shell window. The working group consists of researchers in the fields of x-ray plasma spectroscopy, atomic physics, plasma diagnostics, line shape theory, astrophysics, and computer science. To date, our focus has been to develop the software foundations, including the atomic physics database, and to apply the existing capabilities to a range of working problems. These problems have been chosen in part to exercise the overall design and implementation of the shell. For successful implementation the final design must have great flexibility since our goal is not simply to satisfy our interests but to vide a tool of general use to the community

  11. Lattice location of dopant atoms: An N-body model calculation

    Indian Academy of Sciences (India)

    Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above ...

  12. Modelization of nanospace interaction involving a ferromagnetic atom: a spin polarization effect study by thermogravimetric analysis.

    Science.gov (United States)

    Santhanam, K S V; Chen, Xu; Gupta, S

    2014-04-01

    Ab initio studies of ferromagnetic atom interacting with carbon nanotubes have been reported in the literature that predict when the interaction is strong, a higher hybridization with confinement effect will result in spin polarization in the ferromagnetic atom. The spin polarization effect on the thermal oxidation to form its oxide is modeled here for the ferromagnetic atom and its alloy, as the above studies predict the 4s electrons are polarized in the atom. The four models developed here provide a pathway for distinguishing the type of interaction that exists in the real system. The extent of spin polarization in the ferromagnetic atom has been examined by varying the amount of carbon nanotubes in the composites in the thermogravimetric experiments. In this study we report the experimental results on the CoNi alloy which appears to show selective spin polarization. The products of the thermal oxidation has been analyzed by Fourier Transform Infrared Spectroscopy.

  13. Comparative study of dense plasma state equations obtained from different models of average-atom

    International Nuclear Information System (INIS)

    Fromy, Patrice

    1991-01-01

    This research thesis addresses the influence of temperature and density effects on magnitudes such as pressure, energy, ionisation, and on energy levels of a body described according to the approximation of an electrically neutral isolated atomic sphere. Starting from the general formalism of the functional density, with some approximations, the author deduces the Thomas-Fermi, Thomas-Fermi-Dirac, and Thomas-Fermi-Dirac-Weizsaecker models, and an average-atom approximated quantum model. For each of these models, the author presents an explicit method of resolution, as well as the determination of different magnitudes taken into account in this study. For the different studied magnitudes, the author highlights effects due to the influence of temperature and of density, as well as variations due to the different models [fr

  14. Models of the atomic nucleus. With interactive software

    International Nuclear Information System (INIS)

    Cook, N.D.

    2006-01-01

    This book-and-CD-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus, a largely non-technical introduction to nuclear theory, explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously ''non-visual'' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on the accompanying CD. (orig.)

  15. Finite-temperature stress calculations in atomic models using moments of position

    Science.gov (United States)

    Parthasarathy, Ranganathan; Misra, Anil; Ouyang, Lizhi

    2018-07-01

    Continuum modeling of finite temperature mechanical behavior of atomic systems requires refined description of atomic motions. In this paper, we identify additional kinematical quantities that are relevant for a more accurate continuum description as the system is subjected to step-wise loading. The presented formalism avoids the necessity for atomic trajectory mapping with deformation, provides the definitions of the kinematic variables and their conjugates in real space, and simplifies local work conjugacy. The total work done on an atom under deformation is decomposed into the work corresponding to changing its equilibrium position and work corresponding to changing its second moment about equilibrium position. Correspondingly, we define two kinematic variables: a deformation gradient tensor and a vibration tensor, and derive their stress conjugates, termed here as static and vibration stresses, respectively. The proposed approach is validated using MD simulation in NVT ensembles for fcc aluminum subjected to uniaxial extension. The observed evolution of second moments in the MD simulation with macroscopic deformation is not directly related to the transformation of atomic trajectories through the deformation gradient using generator functions. However, it is noteworthy that deformation leads to a change in the second moment of the trajectories. Correspondingly, the vibration part of the Piola stress becomes particularly significant at high temperature and high tensile strain as the crystal approaches the softening limit. In contrast to the eigenvectors of the deformation gradient, the eigenvectors of the vibration tensor show strong spatial heterogeneity in the vicinity of softening. More importantly, the elliptic distribution of local atomic density transitions to a dumbbell shape, before significant non-affinity in equilibrium positions has occurred.

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

    Science.gov (United States)

    Bakowies, Dirk

    2009-04-01

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

  17. Protein Nano-Object Integrator (ProNOI for generating atomic style objects for molecular modeling

    Directory of Open Access Journals (Sweden)

    Smith Nicholas

    2012-12-01

    Full Text Available Abstract Background With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system. Results Here we report the Protein Nano-Object Integrator (ProNOI which allows for generating atomic-style geometrical objects with user desired shape and dimensions. Unlimited number of objects can be created and combined with biological macromolecules in Protein Data Bank (PDB format file. Once the objects are generated, the users can use sliders to manipulate their shape, dimension and absolute position. In addition, the software offers the option to charge the objects with either specified surface or volumetric charge density and to model them with user-desired dielectric constants. According to the user preference, the biological macromolecule atoms can be assigned charges and radii according to four different force fields: Amber, Charmm, OPLS and PARSE. The biological macromolecules and the atomic-style objects are exported as a position, charge and radius (PQR file, or if a default dielectric constant distribution is not selected, it is exported as a position, charge, radius and epsilon (PQRE file. As illustration of the capabilities of the ProNOI, we created a composite object in a shape of a robot, aptly named the Clemson Robot, whose parts are charged with various volumetric charge densities and holds the barnase-barstar protein complex in its hand. Conclusions The Protein Nano-Object Integrator (ProNOI is a convenient tool for

  18. Laser-excited atomic fluorescence spectrometry in a pressure-controlled electrothermal atomizer.

    Science.gov (United States)

    Lonardo, R F; Yuzefovsky, A I; Irwin, R L; Michel, R G

    1996-02-01

    A theoretical model was developed to describe the loss of analyte atoms in graphite furnaces during atomization. The model was based on two functions, one that described the supply of analyte by vaporization, and another that described the removal of the analyte by diffusion. Variation in working pressure was shown to affect the competition between these two processes. Optimal atomization efficiency was predicted to occur at a pressure where the supply of the analyte was maximized, and gas phase interactions between the analyte and matrix were minimized. Experiments to test the model included the direct determination of phosphorus and tellurium in nickel alloys and of cobalt in glass. In all cases, reduction in working pressure from atmospheric pressure to 7 Pa decreased sensitivity by 2 orders of magnitude, but improved temporal peak shape. For the atomization of tellurium directly from a solid nickel alloy, and the atomization of cobalt from an aqueous solution, no change in sensitivity was observed as the working pressure was reduced from atmospheric pressure to approximately 70 kPa. If a reduction in working pressure affected only the diffusion of the analyte, poorer sensitivity should have been obtained. Only a commensurate increase in analyte vaporization could account for maintained sensitivity at lower working pressures. Overall, analyte vaporization was not dramatically improved at reduced working pressures, and maximum atomization efficiency was found to occur near atmospheric pressure.

  19. Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

    Science.gov (United States)

    Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei

    2015-12-28

    Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.

  20. Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

    Science.gov (United States)

    Filinov, A.; Bonitz, M.; Loffhagen, D.

    2018-06-01

    A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

  1. Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

    Science.gov (United States)

    Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

    2004-01-01

    Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

  2. Analytical local electron-electron interaction model potentials for atoms

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

    Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter

  3. Effect of atomic spontaneous decay on entanglement in the generalized Jaynes-Cummings model

    International Nuclear Information System (INIS)

    Hessian, H.A.; Obada, A.-S.F.; Mohamed, A.-B.A.

    2010-01-01

    Some aspects of the irreversible dynamics of a generalized Jaynes-Cummings model are addressed. By working in the dressed-state representation, it is possible to split the dynamics of the entanglement and coherence. The exact solution of the master equation in the case of a high-Q cavity with atomic decay is found. Effects of the atomic spontaneous decay on the temporal evolution of partial entropies of the atom or the field and the total entropy as a quantitative measure entanglement are elucidated. The degree of entanglement, through the sum of the negative eigenvalues of the partially transposed density matrix and the negative mutual information has been studied and compared with other measures.

  4. Electromagnetically induced transparency in thermal Rydberg atoms: superatom model with finite Doppler broadening

    Science.gov (United States)

    Bai, Si-Yin; Bao, Qian-Qian; Tian, Xue-Dong; Liu, Yi-Mou; Wu, Jin-Hui

    2018-04-01

    We study the steady optical responses of a cold atomic ensemble driven into the three-level ladder configuration involving a Rydberg state at finite temperatures. By improving the superatom model with thermal movement included, we calculate relevant atomic coherence effects and find that the residual Doppler broadening at the mK-K temperatures will weaken the nonclassical properties of transmitted probe photons. Furthermore, propagation directions of the probe and coupling fields have a great influence on various properties related to electromagnetically induced transparency. That is, the residual Doppler effect is more destructive to relevant atomic coherence effects in the co-propagation case but can be partially eliminated in the counter-propagation case.

  5. Monte Carlo simulation of atomic short range order and cluster formation in two dimensional model alloys

    International Nuclear Information System (INIS)

    Rojas T, J.; Instituto Peruano de Energia Nuclear, Lima; Manrique C, E.; Torres T, E.

    2002-01-01

    Using monte Carlo simulation have been carried out an atomistic description of the structure and ordering processes in the system Cu-Au in a two-dimensional model. The ABV model of the alloy is a system of N atoms A and B, located in rigid lattice with some vacant sites. In the model we assume pair wise interactions between nearest neighbors with constant ordering energy J = 0,03 eV. The dynamics was introduced by means of a vacancy that exchanges of place with any atom of its neighbors. The simulations were carried out in a square lattice with 1024 and 4096 particles, using periodic boundary conditions to avoid border effects. We calculate the first two parameters of short range order of Warren-Cowley as function of the concentration and temperature. It was also studied the probabilities of formation of different atomic clusters that consist of 9 atoms as function of the concentration of the alloy and temperatures in a wide range of values. In some regions of temperature and concentration it was observed compositional and thermal polymorphism

  6. Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

    International Nuclear Information System (INIS)

    Swaczyna, Paweł; Bzowski, Maciej

    2017-01-01

    Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10 6 times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

  7. Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere

    Energy Technology Data Exchange (ETDEWEB)

    Swaczyna, Paweł; Bzowski, Maciej, E-mail: pswaczyna@cbk.waw.pl [Space Research Centre of the Polish Academy of Sciences (CBK PAN), Bartycka 18A, 00-716 Warsaw (Poland)

    2017-09-10

    Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10{sup 6} times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.

  8. A comprehensive Two-Fluid Model for Cavitation and Primary Atomization Modelling of liquid jets - Application to a large marine Diesel injector

    Science.gov (United States)

    Habchi, Chawki; Bohbot, Julien; Schmid, Andreas; Herrmann, Kai

    2015-12-01

    In this paper, a comprehensive two-fluid model is suggested in order to compute the in-nozzle cavitating flow and the primary atomization of liquid jets, simultaneously. This model has been applied to the computation of a typical large marine Diesel injector. The numerical results have shown a strong correlation between the in-nozzle cavitating flow and the ensuing spray orientation and atomization. Indeed, the results have confirmed the existence of an off-axis liquid core. This asymmetry is likely to be at the origin of the spray deviation observed experimentally. In addition, the primary atomization begins very close to the orifice exit as in the experiments, and the smallest droplets are generated due to cavitation pocket shape oscillations located at the same side, inside the orifice.

  9. A Comparison between Elementary School Students' Mental Models and Visualizations in Textbooks for the Concept of Atom

    Science.gov (United States)

    Polat-Yaseen, Zeynep

    2012-01-01

    This study was designed for two major goals, which are to describe students' mental models about atom concept from 6th to 8th grade and to compare students' mental models with visual representations of atom in textbooks. Qualitative and quantitative data were collected with 4 open-ended questions including drawings which were quantified using the…

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  11. Squeezing effects of an atom laser: Beyond the linear model

    International Nuclear Information System (INIS)

    Jing Hui; Ge Molin; Chen Jingling

    2002-01-01

    We investigate the quantum dynamics and statistics of an atom laser by taking into account binary atom-atom collisions. The rotating wave approximation Hamiltonian of the system is solved analytically . We show that the nonlinear atom-atom interactions could yield periodic quadrature squeezing effects in the atom laser output beam, although the input radio frequency field is in a Glauber coherent state

  12. Bell-Nonlocality Dynamics of Three Remote Atoms in Tavis—Cummings and Jaynes—Cummings Models

    International Nuclear Information System (INIS)

    Zhen Xiu-Lan; Yang Qing; Yang Ming; Cao Zhuo-Liang

    2014-01-01

    We study the Bell-nonlocality dynamics of three remote atoms, two of which are trapped in one single-mode cavity and the third atom is trapped in another remote single-mode cavity. The interactions between the atoms and the cavity modes are studied via Tavis Cummings and Jaynes Cummings models. Here, the two single-mode cavities are introduced to simulate two different enviroments of the three atoms. The tripartite nonlocal correlations are studied in terms of the Svetlichny inequality and the WWZB inequality, respectively. The results show that the tripartite Bell-nonlocality sudden death will occur for the W state and GHZ state initial conditions. The detailed results demonstrate that the tripartite nonlocality of GHZ state is more robust than that of W state when suffering from the effect of environments. (general)

  13. Near-atomic model of microtubule-tau interactions.

    Science.gov (United States)

    Kellogg, Elizabeth H; Hejab, Nisreen M A; Poepsel, Simon; Downing, Kenneth H; DiMaio, Frank; Nogales, Eva

    2018-06-15

    Tau is a developmentally regulated axonal protein that stabilizes and bundles microtubules (MTs). Its hyperphosphorylation is thought to cause detachment from MTs and subsequent aggregation into fibrils implicated in Alzheimer's disease. It is unclear which tau residues are crucial for tau-MT interactions, where tau binds on MTs, and how it stabilizes them. We used cryo-electron microscopy to visualize different tau constructs on MTs and computational approaches to generate atomic models of tau-tubulin interactions. The conserved tubulin-binding repeats within tau adopt similar extended structures along the crest of the protofilament, stabilizing the interface between tubulin dimers. Our structures explain the effect of phosphorylation on MT affinity and lead to a model of tau repeats binding in tandem along protofilaments, tethering together tubulin dimers and stabilizing polymerization interfaces. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  14. Low energy atom-atom collisions

    International Nuclear Information System (INIS)

    Child, M.S.

    1980-01-01

    The semiclassical theory of atom-atom potential scattering and of low energy inelastic atom-atom scattering is reviewed. Particular attention is given to the origin and interpretation of rainbow structure, diffraction oscillations and exchange oscillations in the potential scattering differential cross-section, and to the glory structure and symmetry oscillations in the integral cross-section. Available methods for direct inversion of the cross-section data to recover the potential are reviewed in some detail. The theory of non-adiabatic transitions is introduced by a short discussion of interaction mechanisms and of diabetic and adiabatic representations. Analytical S matrix elements are presented for two state curve-crossing (Landau-Zener-Stuckelberg), Demkov and Nikitin models. The relation between Stuckelberg oscillations in the S matrix and in the differential cross-section is discussed in terms of interference between trajectories belonging to two different classical deflection functions. The energy dependences of the inelastic integral cross-section for curve-crossing and Demkov type transitions are also discussed. Finally the theory is reviewed in relation to a recent close-coupled study of fine structure transitions in F( 2 P) + Xe( 2 S) scattering

  15. Stochastic analysis/synthesis using sinusoidal atoms

    DEFF Research Database (Denmark)

    Jensen, Kristoffer

    2008-01-01

    This work proposes a method for re-synthesizing music for use in perceptual experiments regarding structural changes and in music creation. Atoms are estimated from music audio, modelled in a stochastic model, and re-synthesized from the model pa- rameters. The atoms are found by splitting...... sinusoids into short segments, and modelled into amplitude and envelope shape, frequency, time and duration. A simple model for creating envelopes with percussive, sustained or crescendo shape is presented. Single variable and joint probability density functions are created from the atom parameters and used...... to re-create sounds with the same distribution of the atoms parameters. A novel method for visualization music, the musigram, permits a better understanding of the re- synthesized sounds....

  16. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  17. Fusion Plasma Modelling Using Atomic and Molecular Data. Summary report of a Joint ICTP-IAEA Workshop

    International Nuclear Information System (INIS)

    Braams, B.J.

    2012-03-01

    The Joint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data was held from 23-27 January 2012 at Abdus Salam International Centre for Theoretical Physics in Trieste, Italy. Ten lecturers presented tutorials and reviews on topics in fusion plasma modelling and atomic, molecular and plasma-material interaction processes. There were 20 participants, generally early-career researchers in the area of A+M+PMI processes and also plasma modellers. The participants presented their work in short talks and a poster session. The proceedings of the workshop are summarized here. (author)

  18. A comprehensive Two-Fluid Model for Cavitation and Primary Atomization Modelling of liquid jets - Application to a large marine Diesel injector

    International Nuclear Information System (INIS)

    Habchi, Chawki; Bohbot, Julien; Schmid, Andreas; Herrmann, Kai

    2015-01-01

    In this paper, a comprehensive two-fluid model is suggested in order to compute the in-nozzle cavitating flow and the primary atomization of liquid jets, simultaneously. This model has been applied to the computation of a typical large marine Diesel injector. The numerical results have shown a strong correlation between the in-nozzle cavitating flow and the ensuing spray orientation and atomization. Indeed, the results have confirmed the existence of an off-axis liquid core. This asymmetry is likely to be at the origin of the spray deviation observed experimentally. In addition, the primary atomization begins very close to the orifice exit as in the experiments, and the smallest droplets are generated due to cavitation pocket shape oscillations located at the same side, inside the orifice. (paper)

  19. Atomic Models for Motional Stark Effects Diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Gu, M F; Holcomb, C; Jayakuma, J; Allen, S; Pablant, N A; Burrell, K

    2007-07-26

    We present detailed atomic physics models for motional Stark effects (MSE) diagnostic on magnetic fusion devices. Excitation and ionization cross sections of the hydrogen or deuterium beam traveling in a magnetic field in collisions with electrons, ions, and neutral gas are calculated in the first Born approximation. The density matrices and polarization states of individual Stark-Zeeman components of the Balmer {alpha} line are obtained for both beam into plasma and beam into gas models. A detailed comparison of the model calculations and the MSE polarimetry and spectral intensity measurements obtained at the DIII-D tokamak is carried out. Although our beam into gas models provide a qualitative explanation for the larger {pi}/{sigma} intensity ratios and represent significant improvements over the statistical population models, empirical adjustment factors ranging from 1.0-2.0 must still be applied to individual line intensities to bring the calculations into full agreement with the observations. Nevertheless, we demonstrate that beam into gas measurements can be used successfully as calibration procedures for measuring the magnetic pitch angle through {pi}/{sigma} intensity ratios. The analyses of the filter-scan polarization spectra from the DIII-D MSE polarimetry system indicate unknown channel and time dependent light contaminations in the beam into gas measurements. Such contaminations may be the main reason for the failure of beam into gas calibration on MSE polarimetry systems.

  20. Studying the Consistency between and within the Student Mental Models for Atomic Structure

    Science.gov (United States)

    Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios

    2017-01-01

    Science education research has revealed a number of student mental models for atomic structure, among which, the one based on Bohr's model seems to be the most dominant. The aim of the current study is to investigate the coherence of these models when students apply them for the explanation of a variety of situations. For this purpose, a set of…

  1. Microstructural characterization of atom clusters in irradiated pressure vessel steels and model alloys

    International Nuclear Information System (INIS)

    Auger, P.; Pareige, P.; Akamatsu, M.; Van Duysen, J.C.

    1993-01-01

    In order to characterize the microstructural evolution of iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions, and, for comparison, low copper model alloys irradiated with neutrons and electrons, have been studied through small angle neutron scattering and atom probe experiments. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex; solute atoms such as Ni, Mn and Si, sometimes associated with Cu, segregate as ''clouds'' more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs

  2. Microstructural characterization of atom clusters in irradiated pressure vessel steels and model alloys

    Energy Technology Data Exchange (ETDEWEB)

    Auger, P; Pareige, P [Rouen Univ., 76 - Mont-Saint-Aignan (France); Akamatsu, M; Van Duysen, J C [Electricite de France (EDF), 77 - Ecuelles (France)

    1994-12-31

    In order to characterize the microstructural evolution of iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions, and, for comparison, low copper model alloys irradiated with neutrons and electrons, have been studied through small angle neutron scattering and atom probe experiments. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex; solute atoms such as Ni, Mn and Si, sometimes associated with Cu, segregate as ``clouds`` more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs.

  3. Knowledge Extraction from Atomically Resolved Images.

    Science.gov (United States)

    Vlcek, Lukas; Maksov, Artem; Pan, Minghu; Vasudevan, Rama K; Kalinin, Sergei V

    2017-10-24

    Tremendous strides in experimental capabilities of scanning transmission electron microscopy and scanning tunneling microscopy (STM) over the past 30 years made atomically resolved imaging routine. However, consistent integration and use of atomically resolved data with generative models is unavailable, so information on local thermodynamics and other microscopic driving forces encoded in the observed atomic configurations remains hidden. Here, we present a framework based on statistical distance minimization to consistently utilize the information available from atomic configurations obtained from an atomically resolved image and extract meaningful physical interaction parameters. We illustrate the applicability of the framework on an STM image of a FeSe x Te 1-x superconductor, with the segregation of the chalcogen atoms investigated using a nonideal interacting solid solution model. This universal method makes full use of the microscopic degrees of freedom sampled in an atomically resolved image and can be extended via Bayesian inference toward unbiased model selection with uncertainty quantification.

  4. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  5. Comparison of void strengthening in fcc and bcc metals: Large-scale atomic-level modelling

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Bacon, D.J.

    2005-01-01

    Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects

  6. Effect of temperature on atom-atom collision chain length in metals

    International Nuclear Information System (INIS)

    Makarov, A.A.; Demkin, N.A.; Lyashchenko, B.G.

    1981-01-01

    Focused atom-atom collision chain lengths are calculated for fcc-crystals with account of thermal oscillations. The model of solid spheres with the Born-Merier potential has been used in the calculations. The dependence of chain lengths on the temperature, energy and movement direction of the first chain atom for Cu, Au, Ag, Pb, Ni is considered. The plot presented shows that the chain lengths strongly decrease with temperature growth, for example, for the gold at T=100 K the chain length equals up to 37 interatomic spacings, whereas at T=1000 K their length decreases down to 5 interatomic distances. The dependence of the energy loss by the chain atoms on the atom number in the chain is obtained in a wide range of crystal temperature and the primary chain atom energy [ru

  7. Atomic structure in black hole

    International Nuclear Information System (INIS)

    Nagatani, Yukinori

    2006-01-01

    We propose that any black hole has atomic structure in its inside and has no horizon as a model of black holes. Our proposal is founded on a mean field approximation of gravity. The structure of our model consists of a (charged) singularity at the center and quantum fluctuations of fields around the singularity, namely, it is quite similar to that of atoms. Any properties of black holes, e.g. entropy, can be explained by the model. The model naturally quantizes black holes. In particular, we find the minimum black hole, whose structure is similar to that of the hydrogen atom and whose Schwarzschild radius is approximately 1.1287 times the Planck length. Our approach is conceptually similar to Bohr's model of the atomic structure, and the concept of the minimum Schwarzschild radius is similar to that of the Bohr radius. The model predicts that black holes carry baryon number, and the baryon number is rapidly violated. This baryon number violation can be used as verification of the model. (author)

  8. Small-polaron model of light atom diffusion

    International Nuclear Information System (INIS)

    Emin, D.

    1977-01-01

    A number of researchers have treated the diffusion of light interstitials in metals in strict analogy with the theory for the hopping diffusion of electrons in low-mobility insulators. In other words, these authors view the diffusion of light atoms as simply being an example of small-polaron hopping motion. In this paper the motion of a small polaron is introduced, and the mechanism of its motion is described. The experimental results are then succinctly presented. Next the physical assumptions implicit in the theory are compared with the situation which is believed to characterize the existence and motion of light interstitial atoms in metals. Concomitantly, the modifications of the small-polaron theory required in applying it to light atom diffusion are ennumerated

  9. Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

    Science.gov (United States)

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

    Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.

  10. Rutherford-Bohr atom

    Science.gov (United States)

    Heilbron, J. L.

    1981-03-01

    Bohr used to introduce his attempts to explain clearly the principles of the quantum theory of the atom with an historical sketch, beginning invariably with the nuclear model proposed by Rutherford. That was sound pedagogy but bad history. The Rutherford-Bohr atom stands in the middle of a line of work initiated by J.J. Thomson and concluded by the invention of quantum mechanics. Thompson's program derived its inspiration from the peculiar emphasis on models characteristic of British physics of the 19th century. Rutherford's atom was a late product of the goals and conceptions of Victorian science. Bohr's modifications, although ultimately fatal to Thomson's program, initially gave further impetus to it. In the early 1920s the most promising approach to an adequate theory of the atom appeared to be the literal and detailed elaboration of the classical mechanics of multiply periodic orbits. The approach succeeded, demonstrating in an unexpected way the force of an argument often advanced by Thomson: because a mechanical model is richer in implications than the considerations for which it was advanced, it can suggest new directions of research that may lead to important discoveries.

  11. Characterization of atom clusters in irradiated pressure vessel steels and model alloys

    International Nuclear Information System (INIS)

    Auger, P.; Pareige, P.; Akamatsu, M.; Van Duysen, J.C.

    1993-12-01

    In order to characterize the microstructural evolution of the iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions and, for comparison, low copper model alloys irradiated with neutrons and electrons have been studied. The characterization has been carried out mainly thanks to small angle neutron scattering and atom probe experiments. Both techniques lead to the conclusion that clusters develop with irradiations. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex. Solute atoms like Ni, Mn and Si, sometimes associated with Cu, segregate as ''clouds'' more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs

  12. Theoretical treatment of electron capture and excitation in two-electron system ion-atom, atom-atom collisions at low to intermediate energy

    International Nuclear Information System (INIS)

    Kimura, M.

    1986-01-01

    A review of various theoretical treatments which have been used to study electron-capture and excitation processes in two-electron-system ion-atom, atom-atom collisions at low to intermediate energy is presented. Advantages as well as limitations associated with these theoretical models in application to practical many-electron ion-atom, atom-atom collisions are specifically pointed out. Although a rigorous theoretical study of many-electron systems has just begun so that reports of theoretical calculations are scarce to date in comparison to flourishing experimental activities, some theoretical results are of great interest and provide important information for understanding collision dynamics of the system which contains many electrons. Selected examples are given for electron capture in a multiply charged ion-He collision, ion-pair formation in an atom-atom collision and alignment and orientation in a Li + + He collision. (Auth.)

  13. Development of quantitative atomic modeling for tungsten transport study using LHD plasma with tungsten pellet injection

    Science.gov (United States)

    Murakami, I.; Sakaue, H. A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.

    2015-09-01

    Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from plasmas of the large helical device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) emission of W24+ to W33+ ions at 1.5-3.5 nm are sensitive to electron temperature and useful to examine the tungsten behavior in edge plasmas. We can reproduce measured EUV spectra at 1.5-3.5 nm by calculated spectra with the tungsten atomic model and obtain charge state distributions of tungsten ions in LHD plasmas at different temperatures around 1 keV. Our model is applied to calculate the unresolved transition array (UTA) seen at 4.5-7 nm tungsten spectra. We analyze the effect of configuration interaction on population kinetics related to the UTA structure in detail and find the importance of two-electron-one-photon transitions between 4p54dn+1- 4p64dn-14f. Radiation power rate of tungsten due to line emissions is also estimated with the model and is consistent with other models within factor 2.

  14. Entropy squeezing for a two-level atom in the Jaynes-Cummings model with an intensity-depend coupling

    Institute of Scientific and Technical Information of China (English)

    李春先; 方卯发

    2003-01-01

    We study the squeezing for a two-level atom in the Jaynes-Cummings model with intensity-dependent coupling using quantum information entropy, and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing. Our results show that, the squeezed component number depends on the atomic initial distribution angle, while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing. Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.

  15. Entropy squeezing for a two—level atom in the Jaynes—Cummings model with an intensity—depend coupling

    Institute of Scientific and Technical Information of China (English)

    李春先; 方卯发; 等

    2003-01-01

    We study the squeezing for a two-level atom in the Jaynes-Cumings model with intensity-dependent coupling using quantum information entropy,and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing.Our results show that,the squeezed component number depends on the atomic initial distribution angle,while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing.Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.

  16. Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

    International Nuclear Information System (INIS)

    March, Norman H.; Akbari, Ali; Rubio, Angel

    2007-01-01

    For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

  17. Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling

    International Nuclear Information System (INIS)

    Yang Tianxing; Ye Xiang; Huang Lei; Xie Yiqun; Ke Sanhuang

    2012-01-01

    Highlights: ► We simulate the reversible vertical single-atom manipulations on several metal surfaces. ► We propose a method to predict whether a reversible vertical single-atom manipulation can be successful on several metal surfaces. ► A 3-dimensional Ni nanocluster is assembled on the Ni(1 1 1) surface using a Ni trimer-apex tip. - Abstract: We propose a theoretical model to show that pulling up an adatom from an atomic step requires a weaker force than from the flat surfaces of Al(0 0 1), Ni(1 1 1), Pt(1 1 0) and Au(1 1 0). Single adatom in the atomic step can be extracted vertically by a trimer-apex tip while can be released to the flat surface. This reversible vertical manipulation can then be used to fabricate a supported three-dimensional (3D) nanostructure on the Ni(1 1 1) surface. The present modeling can be used to predict whether the reversible vertical single-atom manipulation and thus the assembling of 3D nanostructures can be achieved on a metal surface.

  18. Hydrogen atom as test field of theoretical models

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

    Semi classical theory, covering Bohr atom theory, Bohr Sommerfeld theory, Sommerfeld relativistic theory, and quantum theory such as particle and complementarity dualism, wave mechanics, approximation method, relativistic quantum mechanics, and hydrogen atom fine structure, are discussed. (SMN)

  19. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  20. Dynamics for a two-atom two-mode intensity-dependent Raman coupled model

    Energy Technology Data Exchange (ETDEWEB)

    Singh, S., E-mail: vasudha-rnc1@rediffmail.com, E-mail: sudhhasingh@gmail.com; Gilhare, K. [Ranchi University, Department of Physics (India)

    2016-06-15

    We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.

  1. Do atoms and anti-atoms obey the same laws of physics?

    CERN Multimedia

    Jeffrey Hangst

    2010-01-01

    ALPHA physicists have recently succeeded in trapping anti-atoms for the first time. Being able to hold on to the simplest atoms of antimatter is an important step towards the collaboration’s ultimate goal: precision spectroscopic comparison of hydrogen and antihydrogen. The question they are seeking to answer: do atoms and anti-atoms obey the same laws of physics? The Standard Model says that they must.   The ALPHA Collaboration celebrates the successful results. The ALPHA collaboration has taken it up a gear and trapped 38 atoms of antihydrogen for the first time. Antihydrogen atoms have been mass-produced at the Antiproton Decelerator (AD) since 2002, when ATHENA (ALPHA’s predecessor) and ATRAP learned how to mix clouds of antiprotons and positrons at cryogenic temperatures. However, these anti-atoms were not confined, and flew off in a few microseconds to meet their fate: annihilation with matter in the walls of the experiment. ALPHA uses antiprotons produced at...

  2. Design and Construction of an Atomic Clock on an Atom Chip

    International Nuclear Information System (INIS)

    Reinhard, Friedemann

    2009-01-01

    We describe the design and construction of an atomic clock on an atom chip, intended as a secondary standard, with a stability in the range of few 10 -13 at 1 s. This clock is based on a two-photon transition between the hyperfine states |F = 1; m F = -1> and |2; 1> of the electronic ground state of the 87 Rb atom. This transition is interrogated using a Ramsey scheme, operating on either a cloud of thermal atoms or a Bose-Einstein condensate. In contrast to atomic fountain clocks, this clock is magnetically trapped on an atom chip. We describe a theoretical model of the clock stability and the design and construction of a dedicated apparatus. It is able to control the magnetic field at the relative 10 -5 level and features a hybrid atom chip, containing DC conductors as well as a microwave transmission line for the clock interrogation. (author)

  3. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques

    2015-01-01

    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  4. The A Theory Of Magnitude (ATOM) model in temporal perception and reproduction tasks.

    Science.gov (United States)

    Fabbri, Marco; Cancellieri, Jennifer; Natale, Vincenzo

    2012-01-01

    According to the A Theory of Magnitude (ATOM) model, time, numbers and space are processed by a common analog magnitude system. The model proposes that time, numbers and space are influenced by each other. Indeed, spatial-temporal (STEARC effect), spatial-numerical (SNARC effect) and temporal-numerical (TiNARC effect) interactions have been observed. However, the processing of time, numbers and space has not yet been studied within the same experimental procedure. The goal of this study is to test the ATOM model using a procedure in which time, numbers and space are all present. The participants were asked to perform temporal estimation (Experiment 1) and reproduction (Experiment 2) tasks in two different conditions, with either numbers or letters as stimuli. In Experiment 1, significant STEARC, SNARC and TiNARC effects were found in general and when numbers were presented. Moreover, a significant triple interaction between space, time and magnitude was observed, indicating associations between the left key, short duration and small magnitudes, as well as between the right key, long duration and large magnitudes. These results were similar in reaction times and accuracy. In Experiment 2, the results of reproduction times mirrored the previous data but the triple interaction was not found on reproduction times. Considering the temporal accuracy, the STEARC, SNARC and TiNARC effects as well as triple interaction were found. The results seem to partially confirm the ATOM model, even if differences between temporal tasks should be posited. Copyright © 2011 Elsevier B.V. All rights reserved.

  5. Near relativistic study of binded levels in atoms. Application to alkaline atoms

    International Nuclear Information System (INIS)

    Varade, A.; Delgado-Barrio, G.; Villarreal, P.

    1985-01-01

    A model is described for the calculation of the atomic binding energies. The Pauli equation has been solved with a local potential. The results for alkaline atoms are reported here and compared with the perturbative calculation and experimental data. (author)

  6. Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel

    Science.gov (United States)

    Li, Xianfeng; Murthy, N. Sanjeeva; Becker, Matthew L.; Latour, Robert A.

    2016-01-01

    A multiscale modeling approach is presented for the efficient construction of an equilibrated all-atom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEG-chain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications. PMID:27013229

  7. Final Report on Atomic Database Project

    International Nuclear Information System (INIS)

    Yuan, J.; Gui, Z.; Moses, G.A.

    2006-01-01

    Atomic physics in hot dense plasmas is essential for understanding the radiative properties of plasmas either produced terrestrially such as in fusion energy research or in space such as the study of the core of the sun. Various kinds of atomic data are needed for spectrum analysis or for radiation hydrodynamics simulations. There are many atomic databases accessible publicly through the web, such as CHIANTI (an atomic database for spectroscopic diagnostics for astrophysical plasmas) from Naval Research Laboratory [1], collaborative development of TOPbase (The Opacity Project for astrophysically abundant elements) [2], NIST atomic spectra database from NIST [3], TOPS Opacities from Los Alamos National Laboratory [4], etc. Most of these databases are specific to astrophysics, which provide energy levels, oscillator strength f and photoionization cross sections for astrophysical elements ( Z=1-26). There are abundant spectrum data sources for spectral analysis of low Z elements. For opacities used for radiation transport, TOPS Opacities from LANL is the most valuable source. The database provides mixed opacities from element for H (Z=1) to Zn (Z=30) The data in TOPS Opacities is calculated by the code LEDCOP. In the Fusion Technology Institute, we also have developed several different models to calculate atomic data and opacities, such as the detailed term accounting model (DTA) and the unresolved transition array (UTA) model. We use the DTA model for low-Z materials since an enormous number of transitions need to be computed for medium or high-Z materials. For medium and high Z materials, we use the UTA model which simulates the enormous number of transitions by using a single line profile to represent a collection of transition arrays. These models have been implemented in our computing code JATBASE and RSSUTA. For plasma populations, two models are used in JATBASE, one is the local thermodynamic equilibrium (LTE) model and the second is the non-LTE model. For the

  8. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  9. Collisional particle-in-cell modeling for energy transport accompanied by atomic processes in dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, R.; Beg, F. N. [Center for Energy Research, University of California, San Diego, California 92093 (United States); Leblanc, P.; Sentoku, Y. [Department of Physics, University of Nevada, Reno, Nevada 89557 (United States); Wei, M. S. [General Atomics, San Diego, California 92121 (United States)

    2013-07-15

    Fully relativistic collisional Particle-in-Cell (PIC) code, PICLS, has been developed to study extreme energy density conditions produced in intense laser-solid interaction. Recent extensions to PICLS, such as the implementation of dynamic ionization, binary collisions in a partially ionized plasma, and radiative losses, enhance the efficacy of simulating intense laser plasma interaction and subsequent energy transport in resistive media. Different ionization models are introduced and benchmarked against each other to check the suitability of the model. The atomic physics models are critical to determine the energy deposition and transport in dense plasmas, especially when they consist of high Z (atomic number) materials. Finally we demonstrate the electron transport simulations to show the importance of target material on fast electron dynamics.

  10. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

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

    Science.gov (United States)

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

    2018-02-01

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

  12. Application of a distorted wave model to electron capture in atomic collisions

    International Nuclear Information System (INIS)

    Deco, G.R.; Martinez, A.E.; Rivarola, R.D.

    1988-01-01

    In this work, it is presented the CDW-EIS approximation applied to the description of processes of electron capture in ion-atom collisions. Differential and total cross sections are compared to results obtained by other theoretical models, as well as, to experimental data. (A.C.A.S.) [pt

  13. Atomic-level computer simulation

    International Nuclear Information System (INIS)

    Adams, J.B.; Rockett, Angus; Kieffer, John; Xu Wei; Nomura, Miki; Kilian, K.A.; Richards, D.F.; Ramprasad, R.

    1994-01-01

    This paper provides a broad overview of the methods of atomic-level computer simulation. It discusses methods of modelling atomic bonding, and computer simulation methods such as energy minimization, molecular dynamics, Monte Carlo, and lattice Monte Carlo. ((orig.))

  14. CP violation in atoms

    International Nuclear Information System (INIS)

    Barr, S.M.

    1992-01-01

    Electric dipole moments of large atoms are an excellent tool to search for CP violation beyond the Standard Model. These tell us about the electron EDM but also about CP-violating electron-nucleon dimension-6 operators that arise from Higgs-exchange. Rapid strides are being made in searches for atomic EDMs. Limits on the electron EDM approaching the values which would be expected from Higgs-exchange mediated CP violation have been achieved. It is pointed out that in this same kind of model if tan β is large the effects in atoms of the dimension-6 e - n operators may outweigh the effect of the electron EDM. (author) 21 refs

  15. Core-electron binding energies from self-consistent field molecular orbital theory using a mixture of all-electron real atoms and valence-electron model atoms

    International Nuclear Information System (INIS)

    Quinn, C.M.; Schwartz, M.E.

    1981-01-01

    The chemistry of large systems such as clusters may be readily investigated by valence-electron theories based on model potentials, but such an approach does not allow for the examination of core-electron binding energies which are commonly measured experimentally for such systems. Here we merge our previously developed Gaussian based valence-electron model potential theory with all-electron ab initio theory to allow for the calculation of core orbital binding energies when desired. For the atoms whose cores are to be examined, we use the real nuclear changes, all of the electrons, and the appropriate many-electron basis sets. For the rest of the system we use reduced nuclear charges, the Gaussian based model potentials, only the valence electrons, and appropriate valence-electron basis sets. Detailed results for neutral Al 2 are presented for the cases of all-electron, mixed real--model, and model--model SCF--MO calculations. Several different all-electron and valence electron calculations have been done to test the use of the model potential per se, as well as the effect of basis set choice. The results are in all cases in excellent agreement with one another. Based on these studies, a set of ''double-zeta'' valence and all-electron basis functions have been used for further SCF--MO studies on Al 3 , Al 4 , AlNO, and OAl 3 . For a variety of difference combinations of real and model atoms we find excellent agreement for relative total energies, orbital energies (both core and valence), and Mulliken atomic populations. Finally, direct core-hole-state ionic calculations are reported in detail for Al 2 and AlNO, and noted for Al 3 and Al 4 . Results for corresponding frozen-orbital energy differences, relaxed SCF--MO energy differences, and relaxation energies are in all cases in excellent agreement (never differing by more than 0.07 eV, usually by somewhat less). The study clearly demonstrates the accuracy of the mixed real--model theory

  16. Deflection-voltage curve modelling in atomic force microscopy and its use in DC electrostatic manipulation of gold nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Toset, J; Casuso, I; Samitier, J; Gomila, G [Departament d' Electronica, Universitat de Barcelona and Laboratori de Nanobioenginyeria-CREBEC, Parc CientIfic de Barcelona, C/Josep Samitier 1-5, 08028 Barcelona (Spain)

    2007-01-10

    A model of deflection-voltage curves in atomic force microscopy and its use in DC electrostatic nanomanipulation experiments are presented. The proposed model predicts the deflection of the atomic force microscope probe as a function of the applied probe-substrate voltage, as well as the distance and voltage at which the tip collapses irreversibly onto the substrate due to electrostatic forces. The model is verified experimentally and its use in DC electrostatic manipulation of 25 nm radius gold nanoparticles is demonstrated.

  17. Vibration spectra of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Bourahla, B; Khater, A; Rafil, O; Tigrine, R

    2006-01-01

    This paper introduces a simple model for an atomic nanocontact, where its mechanical properties are analysed by calculating numerically the local spectral properties at the contact atom and the nearby atoms. The standard methodology for calculating phonon spectral densities is extended to enable the calculation of localized contact modes and local density of states (DOS). The model system considered for the nanocontact consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. The matching method is used, in the harmonic approximation, to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous nanocontact domain. The Green's functions yield the vibration spectra and the DOS for the atomic sites. These are numerically calculated for different cases of elastic hardening and softening of the nanocontact domain. The purpose is to investigate how the local dynamics respond to local changes in the elastic environment. The analysis of the spectra and of the DOS identifies characteristic features and demonstrates the central role of a core subset of these sites for the dynamics of the nanocontact. The system models a situation which may be appropriate for contact atomic force microscopy

  18. Coexistence of photonic and atomic Bose-Einstein condensates in ideal atomic gases

    Directory of Open Access Journals (Sweden)

    N. Boichenko

    2015-12-01

    Full Text Available We have studied conditions of photon Bose-Einstein condensate formation that is in thermodynamic equilibrium with ideal gas of two-level Bose atoms below the degeneracy temperature. Equations describing thermodynamic equilibrium in the system were formulated; critical temperatures and densities of photonic and atomic gas subsystems were obtained analytically. Coexistence conditions of these photonic and atomic Bose-Einstein condensates were found. There was predicted the possibility of an abrupt type of photon condensation in the presence of Bose condensate of ground-state atoms: it was shown that the slightest decrease of the temperature could cause a significant gathering of photons in the condensate. This case could be treated as a simple model of the situation known as "stopped light" in cold atomic gas. We also showed how population inversion of atomic levels can be created by lowering the temperature. The latter situation looks promising for light accumulation in atomic vapor at very low temperatures.

  19. Comparative studies of atomic independent-particle potentials

    International Nuclear Information System (INIS)

    Talman, J.D.; Ganas, P.S.; Green, A.E.S.

    1979-01-01

    A number of atomic properties are compared in various independent-particle models for atoms. The models studied are the Hartree-Fock method, a variationally optimized potential model, a parametrized analytic form of the same model, parametrized analytic models constructed to fit atomic energy levels, the so-called Hartree-Fock-Slater model, and the Xα model. The physical properties compared are single-particle energy levels, total energies, and dipole polarizabilities. The extent to which the virial theorem is satisfied in the different models is also considered. The atoms Be, Ne, Ar, Kr, and Xe and ions O v and Al iv hav been compared. The results show that the experimental properties can be well represented by several of the independent-particle models. Since it has been shown that the optimized potential models yield wavefunctions that are almost the same as Hartree-Fock wavefunctions, they provide a natural solution to the problem of extending the Hartree-Fock method to excited states

  20. Measurements and kinetic modeling of atomic species in fuel-oxidizer mixtures excited by a repetitive nanosecond pulse discharge

    Science.gov (United States)

    Winters, C.; Eckert, Z.; Yin, Z.; Frederickson, K.; Adamovich, I. V.

    2018-01-01

    This work presents the results of number density measurements of metastable Ar atoms and ground state H atoms in diluted mixtures of H2 and O2 with Ar, as well as ground state O atoms in diluted H2-O2-Ar, CH4-O2-Ar, C3H8-O2-Ar, and C2H4-O2-Ar mixtures excited by a repetitive nanosecond pulse discharge. The measurements have been made in a nanosecond pulse, double dielectric barrier discharge plasma sustained in a flow reactor between two plane electrodes encapsulated within dielectric material, at an initial temperature of 500 K and pressures ranging from 300 Torr to 700 Torr. Metastable Ar atom number density distribution in the afterglow is measured by tunable diode laser absorption spectroscopy, and used to characterize plasma uniformity. Temperature rise in the reacting flow is measured by Rayleigh scattering. H atom and O atom number densities are measured by two-photon absorption laser induced fluorescence. The results are compared with kinetic model predictions, showing good agreement, with the exception of extremely lean mixtures. O atoms and H atoms in the plasma are produced mainly during quenching of electronically excited Ar atoms generated by electron impact. In H2-Ar and O2-Ar mixtures, the atoms decay by three-body recombination. In H2-O2-Ar, CH4-O2-Ar, and C3H8-O2-Ar mixtures, O atoms decay in a reaction with OH, generated during H atom reaction with HO2, with the latter produced by three-body H atom recombination with O2. The net process of O atom decay is O  +  H  →  OH, such that the decay rate is controlled by the amount of H atoms produced in the discharge. In extra lean mixtures of propane and ethylene with O2-Ar the model underpredicts the O atom decay rate. At these conditions, when fuel is completely oxidized by the end of the discharge burst, the net process of O atom decay, O  +  O  →  O2, becomes nearly independent of H atom number density. Lack of agreement with the data at these conditions is

  1. Atomic-orbital expansion model for describing ion-atom collisions at intermediate and low energies

    International Nuclear Information System (INIS)

    Lin, C.D.; Fritsch, W.

    1983-01-01

    In the description of inelastic processes in ion-atom collisions at moderate energies, the semiclassical close-coupling method is well established as the standard method. Ever since the pioneering work on H + + H in the early 60's, the standard procedure is to expand the electronic wavefunction in terms of molecular orbitals (MO) or atomic orbitals (AO) for describing collisions at, respectively, low or intermediate velocities. It has been recognized since early days that traveling orbitals are needed in the expansions in order to represent the asymptotic states in the collisions correctly. While the adoption of such traveling orbitals presents no conceptual difficulties for expansions using atomic orbitals, the situation for molecular orbitals is less clear. In recent years, various forms of traveling MO's have been proposed, but conflicting results for several well-studied systems have been reported

  2. How Sommerfeld extended Bohr's model of the atom (1913-1916)

    Science.gov (United States)

    Eckert, Michael

    2014-04-01

    Sommerfeld's extension of Bohr's atomic model was motivated by the quest for a theory of the Zeeman and Stark effects. The crucial idea was that a spectral line is made up of coinciding frequencies which are decomposed in an applied field. In October 1914 Johannes Stark had published the results of his experimental investigation on the splitting of spectral lines in hydrogen (Balmer lines) in electric fields, which showed that the frequency of each Balmer line becomes decomposed into a multiplet of frequencies. The number of lines in such a decomposition grows with the index of the line in the Balmer series. Sommerfeld concluded from this observation that the quantization in Bohr's model had to be altered in order to allow for such decompositions. He outlined this idea in a lecture in winter 1914/15, but did not publish it. The First World War further delayed its elaboration. When Bohr published new results in autumn 1915, Sommerfeld finally developed his theory in a provisional form in two memoirs which he presented in December 1915 and January 1916 to the Bavarian Academy of Science. In July 1916 he published the refined version in the Annalen der Physik. The focus here is on the preliminary Academy memoirs whose rudimentary form is better suited for a historical approach to Sommerfeld's atomic theory than the finished Annalen-paper. This introductory essay reconstructs the historical context (mainly based on Sommerfeld's correspondence). It will become clear that the extension of Bohr's model did not emerge in a singular stroke of genius but resulted from an evolving process.

  3. Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.

    International Nuclear Information System (INIS)

    Cook, Norman D.

    2010-01-01

    This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)

  4. A three-dimensional relaxation model for calculation of atomic mixing and topography changes induces by ion beams

    International Nuclear Information System (INIS)

    Collins, R.; Perez-Martin, A.M.C.; Dominguez-Vazquez, J.; Jimenez-Rodriguez, J.J.

    1994-01-01

    A simple model for three-dimensional material relaxation associated with atomic mixing is presented. The relaxation of the solid to accommodate the extra effective displacement volume Ω of an implanted or relocated atom is modelled by treating the surrounding solid as an incompressible medium. This leads to a tractable general formalism which can be used to predict implant distribution and changes in surface topography induced by ion beams, both in monatomic and multicomponent targets. The two-component case is discussed in detail. (orig.)

  5. Approximate Teleportation of an Unknown Atomic-Entangled State with Dissipative Atom-Cavity Resonant Jaynes-Cummings Model

    Institute of Scientific and Technical Information of China (English)

    LIU Zong-Liang; LI Shao-Hua; CHEN Chang-Yong

    2008-01-01

    We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED.It is the further development of the scheme of [Phys.Rev.A 69 (2004) 064302],where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state.In this paper,we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state,which is different from that teleportated in [Phys.Rev.A 69 (2004) 064302] and then give the fidelity of the teleportation,which depends on the cavity mode decay.The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ion-entangled-state in a linear ion trap.

  6. AtomDB: Expanding an Accessible and Accurate Atomic Database for X-ray Astronomy

    Science.gov (United States)

    Smith, Randall

    Since its inception in 2001, the AtomDB has become the standard repository of accurate and accessible atomic data for the X-ray astrophysics community, including laboratory astrophysicists, observers, and modelers. Modern calculations of collisional excitation rates now exist - and are in AtomDB - for all abundant ions in a hot plasma. AtomDB has expanded beyond providing just a collisional model, and now also contains photoionization data from XSTAR as well as a charge exchange model, amongst others. However, building and maintaining an accurate and complete database that can fully exploit the diagnostic potential of high-resolution X-ray spectra requires further work. The Hitomi results, sadly limited as they were, demonstrated the urgent need for the best possible wavelength and rate data, not merely for the strongest lines but for the diagnostic features that may have 1% or less of the flux of the strong lines. In particular, incorporation of weak but powerfully diagnostic satellite lines will be crucial to understanding the spectra expected from upcoming deep observations with Chandra and XMM-Newton, as well as the XARM and Athena satellites. Beyond incorporating this new data, a number of groups, both experimental and theoretical, have begun to produce data with errors and/or sensitivity estimates. We plan to use this to create statistically meaningful spectral errors on collisional plasmas, providing practical uncertainties together with model spectra. We propose to continue to (1) engage the X-ray astrophysics community regarding their issues and needs, notably by a critical comparison with other related databases and tools, (2) enhance AtomDB to incorporate a large number of satellite lines as well as updated wavelengths with error estimates, (3) continue to update the AtomDB with the latest calculations and laboratory measurements, in particular velocity-dependent charge exchange rates, and (4) enhance existing tools, and create new ones as needed to

  7. Atomic optics. The optics of the year 2000?

    International Nuclear Information System (INIS)

    Guzman, Angela M.

    1998-01-01

    In atom optics the roles of light and matter are exchanged with respect to those of conventional optics. Atom optics makes possible the manipulation of atoms with lasers. This review deals with foundations and recent developments on atom optics: laser cooling and trapping, optical lattices, Bose-Einstein Condensation (BEC), and the atom laser. Main features of BEC and theoretical models for generation of a coherent atomic beam are described, indicating the technological challenges involved in their implementation. Special attention is devoted to the model of Guzman et al. perspectives and possible applications are mentioned

  8. The exhibition Lumiere d'Atomes (Atoms light)

    International Nuclear Information System (INIS)

    Foos, Jacques

    1995-01-01

    Full text: This exhibition has been conceived in order to show for everybody, whatever his scientific level, the peaceful uses of transformations (natural or made by Man) and energetic possibilities of the atomic nucleus. The key-ideas of this exhibition were-: - nuclear applications a world of high technology; - nuclear industry men as the others; - nuclear energy an energetic independence. 6 themes were proposed: 1- Atoms and radioactivity; 2- The nuclear power stations; 3- The nuclear fuel cycle; 4- Surety and environment; 5- The other uses of radioactivity; 6- The French choice: The world nuclear data. This exhibition that comprises information posters, paintings, demonstration models, films and video games, was shown for the first time in Paris in april 1991. From this time, it was shown in many regional cities, with the help of SFEN members. 'Lumiere d'Atomes' received in 1991 the SFEN prize for its information on nuclear energy. (author)

  9. Present status on atomic and molecular data relevant to fusion plasma diagnostics and modeling

    International Nuclear Information System (INIS)

    Tawara, H.

    1997-01-01

    This issue is the collection of the paper presented status on atomic and molecular data relevant to fusion plasma diagnostics and modeling. The 10 of the presented papers are indexed individually. (J.P.N.)

  10. Many-electron model for multiple ionization in atomic collisions

    International Nuclear Information System (INIS)

    Archubi, C D; Montanari, C C; Miraglia, J E

    2007-01-01

    We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data

  11. Many-electron model for multiple ionization in atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    Archubi, C D [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Montanari, C C [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Miraglia, J E [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina)

    2007-03-14

    We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data.

  12. Continuous measurement of an atomic current

    Science.gov (United States)

    Laflamme, C.; Yang, D.; Zoller, P.

    2017-04-01

    We are interested in dynamics of quantum many-body systems under continuous observation, and its physical realizations involving cold atoms in lattices. In the present work we focus on continuous measurement of atomic currents in lattice models, including the Hubbard model. We describe a Cavity QED setup, where measurement of a homodyne current provides a faithful representation of the atomic current as a function of time. We employ the quantum optical description in terms of a diffusive stochastic Schrödinger equation to follow the time evolution of the atomic system conditional to observing a given homodyne current trajectory, thus accounting for the competition between the Hamiltonian evolution and measurement back action. As an illustration, we discuss minimal models of atomic dynamics and continuous current measurement on rings with synthetic gauge fields, involving both real space and synthetic dimension lattices (represented by internal atomic states). Finally, by "not reading" the current measurements the time evolution of the atomic system is governed by a master equation, where—depending on the microscopic details of our CQED setups—we effectively engineer a current coupling of our system to a quantum reservoir. This provides interesting scenarios of dissipative dynamics generating "dark" pure quantum many-body states.

  13. Modelling and simulation of lamp-pumped thallium atomic line filters

    International Nuclear Information System (INIS)

    Molisch, A.F.

    1994-06-01

    Atomic Line Filters (ALFs) are ultra-narrow-band, wide-field-of-view optical filters for the detection of weak optical signals embedded in broadband background noise. The central component is a quartz cell filled with atomic vapor where signal photons are absorbed and subsequently re-emitted at a different wavelength. At the 'Institut fuer Nachrichtentechnik und Hochfrequenztechnik', an ALF based on Thallium (Tl) vapor, which is pumped by a Tl spectral lamp, has been under development. The aim of this thesis is to model the physical processes in this filter (especially in the vapor cell) and to make simulations in order to find the optimum design. For this purpose, a theoretical 'toolbox' is to be created, which should be capable of describing quantitatively the various physical effects. The accuracy of the simulation should be about ±10 %, i.e. about the accuracy of the available atomic data. In part I, the physics that form the basis of ALFs are briefly explained. In chapter 1, the principle of an ALF is explained, and the parameters that describe such filters are defined. In the next two chapters, atomic energy levels and atomic line shapes are described. We then summarize the data of the UV and green resonance lines of Thallium. After giving an overview over the methods of description for trapping problems, (Holstein equation, equation-of-radiative-transfer plus rate-equation, Monte Carlo simulation), we describe the (generalized) Milne theory, an approximate method which allows a description of trapping by a differential equation. In part II, we then make use of these formalisms to describe the Tl ALF mathematically. After giving a description of the whole filter system, we show the various influences on the lifetime of the metastable Tl atoms. Then the pump phase of the filter is described. In that phase, we have non-linear trapping in a 3-level system. This problem is solved by a combination of finite-difference solution of the equation of radiative

  14. The Atmospheric Tomography Mission (ATom): Comparing the Chemical Climatology of Reactive Species and Air Parcels from Measurements and Global Models

    Science.gov (United States)

    Prather, M. J.; Flynn, C.; Wennberg, P. O.; Kim, M. J.; Ryerson, T. B.; Hanisco, T. F.; Diskin, G. S.; Daube, B. C.; Commane, R.; McKain, K.; Apel, E. C.; Blake, N. J.; Blake, D. R.; Elkins, J. W.; Hall, S.; Steenrod, S.; Strahan, S. E.; Lamarque, J. F.; Fiore, A. M.; Horowitz, L. W.; Murray, L. T.; Mao, J.; Shindell, D. T.; Wofsy, S. C.

    2017-12-01

    The NASA Atmospheric Tomography Mission (ATom) is building a photochemical climatology of the remote troposphere based on objective sampling and profiling transects over the Pacific and Atlantic Oceans. These statistics provide direct tests of chemistry-climate models. The choice of species focuses on those controlling primary reactivity (a.k.a. oxidative state) of the troposphere, specifically chemical tendencies of O3 and CH4. These key species include, inter alia, O3, CH4, CO, C2H6, other alkanes, alkenes, aromatics, NOx, HNO3, HO2NO2, PAN, other organic nitrates, H2O, HCHO, H2O2, CH3OOH. Three of the four ATom deployments are now complete, and data from the first two (ATom-1 & -2) have been released as of this talk (see espoarchive.nasa.gov/archive/browse/atom). The statistical distributions of key species are presented as 1D and 2D probability densities (PDs) and we focus here on the tropical and mid-latitude regions of the Pacific during ATom-1 (Aug) and -2 (Feb). PDs are computed from ATom observations and 6 global chemistry models over the tropospheric depth (0-12 km) and longitudinal extent of the observations. All data are weighted to achieve equal mass-weighting by latitude regimes to account for spatial sampling biases. The models are used to calculate the reactivity in each ATom air parcel. Reweighting parcels with loss of CH4 or production of O3, for example, allows us to identify which air parcels are most influential, including assessment of the importance of fine pollution layers in the most remote troposphere. Another photochemical climatology developed from ATom, and used to test models, includes the effect of clouds on photolysis rates. The PDs and reactivity-weighted PDs reveal important seasonal differences and similarities between the two campaigns and also show which species may be most important in controlling reactivities. They clearly identify some very specific failings in the modeled climatologies and help us evaluate the chemical

  15. Atomic physics made clear

    International Nuclear Information System (INIS)

    Meinhold, H.

    1980-01-01

    This book is a popular introduction into the foundations of atomic physics und quantum mechanics. Starting from some phenomenological concepts Bohr's model and the construction of the periodic system regarding the shell structure of atoms are introduced. In this framework the selection rules and magnetic moments of atomic electrons are considered. Finally the wave-particle dualism is considered. In the appendix some mathematical methods are described which are useful for a deeper penetration into the considered ideas. (HSI)

  16. Generation of atom-photon entangled states in atomic Bose-Einstein condensate via electromagnetically induced transparency

    International Nuclear Information System (INIS)

    Kuang Leman; Zhou Lan

    2003-01-01

    In this paper, we present a method to generate continuous-variable-type entangled states between photons and atoms in atomic Bose-Einstein condensate (BEC). The proposed method involves an atomic BEC with three internal states, a weak quantized probe laser, and a strong classical coupling laser, which form a three-level Λ-shaped BEC system. We consider a situation where the BEC is in electromagnetically induced transparency with the coupling laser being much stronger than the probe laser. In this case, the upper and intermediate levels are unpopulated, so that their adiabatic elimination enables an effective two-mode model involving only the atomic field at the lowest internal level and the quantized probe laser field. Atom-photon quantum entanglement is created through laser-atom and interatomic interactions, and two-photon detuning. We show how to generate atom-photon entangled coherent states and entangled states between photon (atom) coherent states and atom-(photon-) macroscopic quantum superposition (MQS) states, and between photon-MQS and atom-MQS states

  17. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

    Science.gov (United States)

    Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick

    2016-09-19

    The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. An improved model of fission gas atom transport in irradiated uranium dioxide

    Science.gov (United States)

    Shea, J. H.

    2018-04-01

    The hitherto standard approach to predicting fission gas release has been a pure diffusion gas atom transport model based upon Fick's law. An additional mechanism has subsequently been identified from experimental data at high burnup and has been summarised in an empirical model that is considered to embody a so-called fuel matrix 'saturation' phenomenon whereby the fuel matrix has become saturated with fission gas so that the continued addition of extra fission gas atoms results in their expulsion from the fuel matrix into the fuel rod plenum. The present paper proposes a different approach by constructing an enhanced fission gas transport law consisting of two components: 1) Fick's law and 2) a so-called drift term. The new transport law can be shown to be effectively identical in its predictions to the 'saturation' approach and is more readily physically justifiable. The method introduces a generalisation of the standard diffusion equation which is dubbed the Drift Diffusion Equation. According to the magnitude of a dimensionless Péclet number, P, the new equation can vary from pure diffusion to pure drift, which latter represents a collective motion of the fission gas atoms through the fuel matrix at a translational velocity. Comparison is made between the saturation and enhanced transport approaches. Because of its dependence on P, the Drift Diffusion Equation is shown to be more effective at managing the transition from one type of limiting transport phenomenon to the other. Thus it can adapt appropriately according to the reactor operation.

  19. Analytical Model of the Nonlinear Dynamics of Cantilever Tip-Sample Surface Interactions for Various Acoustic-Atomic Force Microscopies

    Science.gov (United States)

    Cantrell, John H., Jr.; Cantrell, Sean A.

    2008-01-01

    A comprehensive analytical model of the interaction of the cantilever tip of the atomic force microscope (AFM) with the sample surface is developed that accounts for the nonlinearity of the tip-surface interaction force. The interaction is modeled as a nonlinear spring coupled at opposite ends to linear springs representing cantilever and sample surface oscillators. The model leads to a pair of coupled nonlinear differential equations that are solved analytically using a standard iteration procedure. Solutions are obtained for the phase and amplitude signals generated by various acoustic-atomic force microscope (A-AFM) techniques including force modulation microscopy, atomic force acoustic microscopy, ultrasonic force microscopy, heterodyne force microscopy, resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM), and the commonly used intermittent contact mode (TappingMode) generally available on AFMs. The solutions are used to obtain a quantitative measure of image contrast resulting from variations in the Young modulus of the sample for the amplitude and phase images generated by the A-AFM techniques. Application of the model to RDF-AFUM and intermittent soft contact phase images of LaRC-cp2 polyimide polymer is discussed. The model predicts variations in the Young modulus of the material of 24 percent from the RDF-AFUM image and 18 percent from the intermittent soft contact image. Both predictions are in good agreement with the literature value of 21 percent obtained from independent, macroscopic measurements of sheet polymer material.

  20. Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Cook, Norman D. [Kansai Univ., Osaka (Japan). Dept. Informatics

    2010-07-01

    This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)

  1. Mechanism of formation and spatial distribution of lead atoms in quartz tube atomizers

    Science.gov (United States)

    Johansson, M.; Baxter, D. C.; Ohlsson, K. E. A.; Frech, W.

    1997-05-01

    The cross-sectional and longitudinal spatial distributions of lead atoms in a quartz tube (QT) atomizers coupled to a gas chromatograph have been investigated. A uniform analyte atom distribution over the cross-section was found in a QT having an inner diameter (i.d.) of 7 mm, whereas a 10 mm i.d. QT showed an inhomogeneous distribution. These results accentuate the importance of using QTs with i.d.s below 10 mm to fulfil the prerequirement of the Beer—Lambert law to avoid bent calibration curves. The influence of the make up gas on the formation of lead atoms from alkyllead compounds has been studied, and carbon monoxide was found equally efficient in promoting free atom formation as hydrogen. This suggests that hydrogen radicals are not essential for mediating the atomization of alkyllead in QT atomizers at ˜ 1200 K. Furthermore, thermodynamic equilibrium calculations describing the investigated system were performed supporting the experimental results. Based on the presented data, a mechanism for free lead atom formation in continuously heated QT atomizers is proposed; thermal atomization occurs under thermodynamic equilibrium conditions in a reducing gas. The longitudinal atom distribution has been further investigated applying other make up gases, N 2 and He. These results show the effect of the influx of atmospheric oxygen on the free lead atom formation. Calculations of the partial pressure of oxygen in the atomizer gas phase assuming thermodynamic equilibrium have been undertaken using a convective-diffusional model.

  2. Positronium-alkali atom scattering at medium energies

    International Nuclear Information System (INIS)

    Chakraborty, Ajoy; Basu, Arindam; Sarkar, Nirmal K; Sinha, Prabal K

    2004-01-01

    We investigate the scattering of orthopositronium (o-Ps) atom off different atomic alkali targets (Na to Cs) at low and medium energies (up to 120 eV). Projectile-elastic and target-elastic close-coupling models have been employed to investigate the systems in addition to the static-exchange model. Elastic, excitation and total cross sections have been reported for all four systems. The magnitude of the alkali excitation cross section increases with increasing atomic number of the target atom while the position of the peak value shifts towards lower incident energies. The magnitudes of the Ps excitation and ionization cross sections increase steadily with atomic number with no change in the peak position. The reported results show regular behaviour with increasing atomic number of the target atom. Scattering parameters for the Ps-Rb and Ps-Cs systems are being reported for the first time

  3. Symmetric Atom–Atom and Ion–Atom Processes in Stellar Atmospheres

    Directory of Open Access Journals (Sweden)

    Vladimir A. Srećković

    2017-12-01

    Full Text Available We present the results of the influence of two groups of collisional processes (atom–atom and ion–atom on the optical and kinetic properties of weakly ionized stellar atmospheres layers. The first type includes radiative processes of the photodissociation/association and radiative charge exchange, the second one the chemi-ionisation/recombination processes with participation of only hydrogen and helium atoms and ions. The quantitative estimation of the rate coefficients of the mentioned processes were made. The effect of the radiative processes is estimated by comparing their intensities with those of the known concurrent processes in application to the solar photosphere and to the photospheres of DB white dwarfs. The investigated chemi-ionisation/recombination processes are considered from the viewpoint of their influence on the populations of the excited states of the hydrogen atom (the Sun and an M-type red dwarf and helium atom (DB white dwarfs. The effect of these processes on the populations of the excited states of the hydrogen atom has been studied using the general stellar atmosphere code, which generates the model. The presented results demonstrate the undoubted influence of the considered radiative and chemi- ionisation/recombination processes on the optical properties and on the kinetics of the weakly ionized layers in stellar atmospheres.

  4. Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?

    Science.gov (United States)

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.

  5. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  6. Bremsstrahlung in atom-atom collisions

    International Nuclear Information System (INIS)

    Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

    1985-01-01

    It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

  7. AtomPy: An Open Atomic Data Curation Environment for Astrophysical Applications

    Directory of Open Access Journals (Sweden)

    Claudio Mendoza

    2014-05-01

    Full Text Available We present a cloud-computing environment, referred to as AtomPy, based on Google-Drive Sheets and Pandas (Python Data Analysis Library DataFrames to promote community-driven curation of atomic data for astrophysical applications, a stage beyond database development. The atomic model for each ionic species is contained in a multi-sheet workbook, tabulating representative sets of energy levels, A-values and electron impact effective collision strengths from different sources. The relevant issues that AtomPy intends to address are: (i data quality by allowing open access to both data producers and users; (ii comparisons of different datasets to facilitate accuracy assessments; (iii downloading to local data structures (i.e., Pandas DataFrames for further manipulation and analysis by prospective users; and (iv data preservation by avoiding the discard of outdated sets. Data processing workflows are implemented by means of IPython Notebooks, and collaborative software developments are encouraged and managed within the GitHub social network. The facilities of AtomPy are illustrated with the critical assessment of the transition probabilities for ions in the hydrogen and helium isoelectronic sequences with atomic number Z ≤ 10.

  8. Chemical generation of iodine atoms

    Energy Technology Data Exchange (ETDEWEB)

    Hewett, Kevin B. [Directed Energy Directorate, Air Force Research Laboratory, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776 (United States)]. E-mail: kevin.hewett@kirtland.af.mil; Hager, Gordon D. [Directed Energy Directorate, Air Force Research Laboratory, 3550 Aberdeen Avenue SE, Kirtland AFB, NM 87117-5776 (United States); Crowell, Peter G. [Northrup Grumman Information Technology, Science and Technology Operating Unit, Advanced Technology Division, P.O. Box 9377, Albuquerque, NM 87119-9377 (United States)

    2005-01-10

    The chemical generation of atomic iodine using a chemical combustor to generate the atomic fluorine intermediate, from the reaction of F{sub 2} + H{sub 2}, followed by the production of atomic iodine, from the reaction of F + HI, was investigated. The maximum conversion efficiency of HI into atomic iodine was observed to be approximately 75%, which is in good agreement with the theoretical model. The conversion efficiency is limited by the formation of iodine monofluoride at the walls of the combustor where the gas phase temperature is insufficient to dissociate the IF.

  9. Theoretical Atomic Physics code development IV: LINES, A code for computing atomic line spectra

    International Nuclear Information System (INIS)

    Abdallah, J. Jr.; Clark, R.E.H.

    1988-12-01

    A new computer program, LINES, has been developed for simulating atomic line emission and absorption spectra using the accurate fine structure energy levels and transition strengths calculated by the (CATS) Cowan Atomic Structure code. Population distributions for the ion stages are obtained in LINES by using the Local Thermodynamic Equilibrium (LTE) model. LINES is also useful for displaying the pertinent atomic data generated by CATS. This report describes the use of LINES. Both CATS and LINES are part of the Theoretical Atomic PhysicS (TAPS) code development effort at Los Alamos. 11 refs., 9 figs., 1 tab

  10. Effects of non-LTE multiplet dynamics on lumped-state modelling in moderate to high atomic number plasmas

    International Nuclear Information System (INIS)

    Whitney, K G; Dasgupta, A; Davis, J; Coverdale, C A

    2007-01-01

    Two atomic models of the population dynamics of substates within the n 4 and n = 3 multiplets of nickel-like tungsten and beryllium-like iron, respectively, are described in this paper. The flexible atomic code (FAC) is used to calculate the collisional and radiative couplings and energy levels of the excited states within these ionization stages. These atomic models are then placed within larger principal-quantum-number-based ionization dynamic models of both tungsten and iron plasmas. Collisional-radiative equilibrium calculations are then carried out using these models that demonstrate how the multiplet substates depart from local thermodynamic equilibrium (LTE) as a function of ion density. The effect of these deviations from LTE on the radiative and collisional deexcitation rates of lumped 3s, 3p, 3d, 4s, 4p, 4d and 4f states is then calculated and least-squares fits to the density dependence of these lumped-state rate coefficients are obtained. The calculations show that, with the use of lumped-state models (which are in common use), one can accurately model the L- and M-shell ionization dynamics occurring in present-day Z-pinch experiments only through the addition of these extra, non-LTE-induced, rate coefficient density dependences. However, the derivation and use of low-order polynomial fits to these density dependences makes lumped-state modelling both viable and of value for post-processing analyses

  11. Use of pseudopotentials in atom-atom (or molecule) collisions

    International Nuclear Information System (INIS)

    Pascale, J.

    1985-09-01

    Knowledge of interactions between ions, atoms or molecules is fundamental for interpretating or predicting collisional processes which may occur under various circumstances. The aim of this paper is to demonstrate the usefulness of using semiempirical effective interactions (more particularly, emphasis will be put on the pseudopotential approach) in the study of atom-atom (or molecule) collisions. We would like to show that if the semiempirical effective interactions are carefully defined, their use in molecular-structure calculations and in collision problems can give quite accurate results. We will limit our examples to one-electron systems. We consider the M-atom-He systems as a first example. For these systems, recent molecular-structure calculations have been carried out using an 1-dependent semiempirical pseudopotential approach and they have been tested against numerous experimental data in extensive calculations of cross sections for intra-and-inter-doublet transitions in the M-atom in collisions with He. Our second example will concern the M-H 2 systems, for which semiempirical pseudopotential molecular-structure calculations have been performed very recently using an one-electron two-center model. The results of these calculations are quite encouraging and we foresee the use of the pseudopotential approach in future studies of some reactive scattering processes

  12. Application of atomic force microscopy to the study of natural and model soil particles.

    Science.gov (United States)

    Cheng, S; Bryant, R; Doerr, S H; Rhodri Williams, P; Wright, C J

    2008-09-01

    The structure and surface chemistry of soil particles has extensive impact on many bulk scale properties and processes of soil systems and consequently the environments that they support. There are a number of physiochemical mechanisms that operate at the nanoscale which affect the soil's capability to maintain native vegetation and crops; this includes soil hydrophobicity and the soil's capacity to hold water and nutrients. The present study used atomic force microscopy in a novel approach to provide unique insight into the nanoscale properties of natural soil particles that control the physiochemical interaction of material within the soil column. There have been few atomic force microscopy studies of soil, perhaps a reflection of the heterogeneous nature of the system. The present study adopted an imaging and force measurement research strategy that accounted for the heterogeneity and used model systems to aid interpretation. The surface roughness of natural soil particles increased with depth in the soil column a consequence of the attachment of organic material within the crevices of the soil particles. The roughness root mean square calculated from ten 25 microm(2) images for five different soil particles from a Netherlands soil was 53.0 nm, 68.0 nm, 92.2 nm and 106.4 nm for the respective soil depths of 0-10 cm, 10-20 cm, 20-30 cm and 30-40 cm. A novel analysis method of atomic force microscopy phase images based on phase angle distribution across a surface was used to interpret the nanoscale distribution of organic material attached to natural and model soil particles. Phase angle distributions obtained from phase images of model surfaces were found to be bimodal, indicating multiple layers of material, which changed with the concentration of adsorbed humic acid. Phase angle distributions obtained from phase images of natural soil particles indicated a trend of decreasing surface coverage with increasing depth in the soil column. This was consistent with

  13. Metal powder production by gas atomization

    Science.gov (United States)

    Ting, E. Y.; Grant, N. J.

    1986-01-01

    The confined liquid, gas-atomization process was investigated. Results from a two-dimensional water model showed the importance of atomization pressure, as well as delivery tube and atomizer design. The atomization process at the tip of the delivery tube was photographed. Results from the atomization of a modified 7075 aluminum alloy yielded up to 60 wt pct. powders that were finer than 45 microns in diameter. Two different atomizer designs were evaluated. The amount of fine powders produced was correlated to a calculated gas-power term. An optimal gas-power value existed for maximized fine powder production. Atomization at gas-power greater than or less than this optimal value produced coarser powders.

  14. Atom optics in the time domain

    Science.gov (United States)

    Arndt, M.; Szriftgiser, P.; Dalibard, J.; Steane, A. M.

    1996-05-01

    Atom-optics experiments are presented using a time-modulated evanescent light wave as an atomic mirror in the trampoline configuration, i.e., perpendicular to the direction of the atomic free fall. This modulated mirror is used to accelerate cesium atoms, to focus their trajectories, and to apply a ``multiple lens'' to separately focus different velocity classes of atoms originating from a point source. We form images of a simple two-slit object to show the resolution of the device. The experiments are modelled by a general treatment analogous to classical ray optics.

  15. E6 signatures in atomic physics

    International Nuclear Information System (INIS)

    Bordes, J.

    1987-02-01

    The effect of neutral massive gauge bosons in atoms is considered in the framework of models inspired by superstring theories with low energy group E 6 . Significant deviations from the prediction of the standard model are found in non-spinless light atoms. In models with two massive neutral gauge bosons the deviations are particularly important in Hydrogen if the ratio between the physical boson masses is < or approx., 3. (author)

  16. From deep TLS validation to ensembles of atomic models built from elemental motions

    International Nuclear Information System (INIS)

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; Fraser, James S.; Adams, Paul D.

    2015-01-01

    Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and their simultaneous validation. Knowledge of these parameters allows the generation of structural ensembles corresponding to these matrices. The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project

  17. From deep TLS validation to ensembles of atomic models built from elemental motions

    Energy Technology Data Exchange (ETDEWEB)

    Urzhumtsev, Alexandre, E-mail: sacha@igbmc.fr [Centre for Integrative Biology, Institut de Génétique et de Biologie Moléculaire et Cellulaire, CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Université de Lorraine, BP 239, 54506 Vandoeuvre-les-Nancy (France); Afonine, Pavel V. [Lawrence Berkeley National Laboratory, Berkeley, California (United States); Van Benschoten, Andrew H.; Fraser, James S. [University of California, San Francisco, San Francisco, CA 94158 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, Berkeley, California (United States); University of California Berkeley, Berkeley, CA 94720 (United States); Centre for Integrative Biology, Institut de Génétique et de Biologie Moléculaire et Cellulaire, CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France)

    2015-07-28

    Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and their simultaneous validation. Knowledge of these parameters allows the generation of structural ensembles corresponding to these matrices. The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.

  18. The Kelvin-Thomson atom

    International Nuclear Information System (INIS)

    Walton, A.J.

    1977-01-01

    The contributions made by Kelvin and later by J.J. Thomson to the 'current-bun' model of the atom are discussed. It is felt that the model is worth retaining as a didactic aid since it serves as a good example around which to hang a discussion of modelling as well as providing good examples of the application of Coulomb's and Gauss's laws. The structure of atoms containing up to six electrons is examined using an analysis based on this model. It is shown that it is possible to have a mechanically stable arrangement of up to six electrons located within a sphere of uniform positive charge. With up to three electrons the arrangement is coplanar with the centre of the sphere. (U.K.)

  19. Thermodynamics of various F420 coenzyme models as sources of electrons, hydride ions, hydrogen atoms and protons in acetonitrile.

    Science.gov (United States)

    Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing

    2015-06-14

    32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme.

  20. Development of quantitative atomic modeling for tungsten transport study Using LHD plasma with tungsten pellet injection

    International Nuclear Information System (INIS)

    Murakami, I.; Sakaue, H.A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.

    2014-10-01

    Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from currentless plasmas of the Large Helical Device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) lines of W 24+ to W 33+ ions are very sensitive to electron temperature (Te) and useful to examine the tungsten behavior in edge plasmas. Based on the first quantitative analysis of measured spatial profile of W 44+ ion, the tungsten concentration is determined to be n(W 44+ )/n e = 1.4x10 -4 and the total radiation loss is estimated as ∼4 MW, of which the value is roughly half the total NBI power. (author)

  1. Development of a phenomenological model for coal slurry atomization

    Energy Technology Data Exchange (ETDEWEB)

    Dooher, J.P. [Adelphi Univ., Garden City, NY (United States)

    1995-11-01

    Highly concentrated suspensions of coal particles in water or alternate fluids appear to have a wide range of applications for energy production. For enhanced implementation of coal slurry fuel technology, an understanding of coal slurry atomization as a function coal and slurry properties for specific mechanical configurations of nozzle atomizers should be developed.

  2. Hollow cathode discharges with gas flow: numerical modelling for the effect on the sputtered atoms and the deposition flux

    International Nuclear Information System (INIS)

    Bogaerts, Annemie; Okhrimovskyy, Andriy; Baguer, Neyda; Gijbels, Renaat

    2005-01-01

    A model is developed for a cylindrical hollow cathode discharge (HCD), with an axial gas flow (entering through a hole in the cathode bottom). The model combines a commercial computational fluid dynamics program 'FLUENT' to compute the gas flow, with home-developed Monte Carlo and fluid models for the plasma behaviour. In this paper, we focus on the behaviour of the sputtered atoms, and we investigate how the gas flow affects the sputtered atom density profiles and the fluxes, which is important for sputter deposition. The sputtered atom density profiles are not much affected by the gas flow. The flux, on the other hand, is found to be significantly enhanced by the gas flow, but in the present set-up it is far from uniform in the radial direction at the open end of the HCD, where a substrate for deposition could be located

  3. Collision-produced atomic states

    International Nuclear Information System (INIS)

    Andersen, N.; Copenhagen Univ.

    1988-01-01

    The last 10-15 years have witnessed the development of a new, powerful class of experimental techniques for atomic collision studies, allowing partial or complete determination of the state of the atoms after a collision event, i.e. the full set of quantum-mechanical scattering amplitudes or - more generally - the density matrix describing the system. Evidently, such studies, involving determination of alignment and orientation parameters, provide much more severe tests of state-of-the-art scattering theories than do total or differential cross section measurements which depend on diagonal elements of the density matrix. The off-diagonal elements give us detailed information about the shape and dynamics of the atomic states. Therefore, close studies of collision-produced atomic states are currently leading to deeper insights into the fundamental physical mechanisms governing the dynamics of atomic collision events. The first part of the lectures deals with the language used to describe atomic states, while the second part presents a selection of recent results for model systems which display fundamental aspects of the collision physics in particularly instructive ways. I shall here restrict myself to atom-atom collisions. The discussion will be focused on states decaying by photon emission though most of the ideas can be easily modified to include electron emission as well. (orig./AH)

  4. Cold atoms in optical cavities and lattices

    International Nuclear Information System (INIS)

    Horak, P.

    1996-11-01

    The thesis is organized in three chapters covering different aspects of the interaction of atoms and light in the framework of theoretical quantum optics. In chapter 1 a special case of a microscopic laser where one or two atoms interact with several quantized cavity modes is discussed. In particular I investigate the properties of the light field created in one of the cavity modes. It is shown that a single-atom model already predicts average photon numbers in agreement with a semiclassical many-atom theory. The two-atom model exhibits additional collective features, such as superradiance and subradiance. In chapter 2 effects of the photon recoil on cold atoms in the limit of long-lived atomic transitions are investigated. First, I demonstrate that, in principle, relying on this scheme, a continuous-wave laser in the ultraviolet frequency domain could be established. Second, the splitting of an atomic beam into two coherent subbeams is discussed within the same scheme. Such beamsplitters play an important role in high-precision measurements using atomic interferometers. Finally, chapter 3 deals with cooling and trapping of atoms by the interaction with laser light. I discuss the properties and the light scattering of atoms trapped in a new light field configuration, a so-called dark optical superlattice. In principle, such systems allow the trapping of more than one atom in the ground state of a single optical potential well. This could give rise to the observation of e.g. atom-atom interactions and quantum statistical effects. (author)

  5. A cluster expansion model for predicting activation barrier of atomic processes

    International Nuclear Information System (INIS)

    Rehman, Tafizur; Jaipal, M.; Chatterjee, Abhijit

    2013-01-01

    We introduce a procedure based on cluster expansion models for predicting the activation barrier of atomic processes encountered while studying the dynamics of a material system using the kinetic Monte Carlo (KMC) method. Starting with an interatomic potential description, a mathematical derivation is presented to show that the local environment dependence of the activation barrier can be captured using cluster interaction models. Next, we develop a systematic procedure for training the cluster interaction model on-the-fly, which involves: (i) obtaining activation barriers for handful local environments using nudged elastic band (NEB) calculations, (ii) identifying the local environment by analyzing the NEB results, and (iii) estimating the cluster interaction model parameters from the activation barrier data. Once a cluster expansion model has been trained, it is used to predict activation barriers without requiring any additional NEB calculations. Numerical studies are performed to validate the cluster expansion model by studying hop processes in Ag/Ag(100). We show that the use of cluster expansion model with KMC enables efficient generation of an accurate process rate catalog

  6. Multipartite quantum correlations among atoms in QED cavities

    Science.gov (United States)

    Batle, J.; Farouk, A.; Tarawneh, O.; Abdalla, S.

    2018-02-01

    We study the nonlocality dynamics for two models of atoms in cavity quantum electrodynamics (QED); the first model contains atoms in a single cavity undergoing nearest-neighbor interactions with no initial correlation, and the second contains atoms confined in n different and noninteracting cavities, all of which were initially prepared in a maximally correlated state of n qubits corresponding to the atomic degrees of freedom. The nonlocality evolution of the states in the second model shows that the corresponding maximal violation of a multipartite Bell inequality exhibits revivals at precise times, defining, nonlocality sudden deaths and nonlocality sudden rebirths, in analogy with entanglement. These quantum correlations are provided analytically for the second model to make the study more thorough. Differences in the first model regarding whether the array of atoms inside the cavity is arranged in a periodic or open fashion are crucial to the generation or redistribution of quantum correlations. This contribution paves the way to using the nonlocality multipartite correlation measure for describing the collective complex behavior displayed by slightly interacting cavity QED arrays.

  7. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    Science.gov (United States)

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  8. Accurate atom-mapping computation for biochemical reactions.

    Science.gov (United States)

    Latendresse, Mario; Malerich, Jeremiah P; Travers, Mike; Karp, Peter D

    2012-11-26

    The complete atom mapping of a chemical reaction is a bijection of the reactant atoms to the product atoms that specifies the terminus of each reactant atom. Atom mapping of biochemical reactions is useful for many applications of systems biology, in particular for metabolic engineering where synthesizing new biochemical pathways has to take into account for the number of carbon atoms from a source compound that are conserved in the synthesis of a target compound. Rapid, accurate computation of the atom mapping(s) of a biochemical reaction remains elusive despite significant work on this topic. In particular, past researchers did not validate the accuracy of mapping algorithms. We introduce a new method for computing atom mappings called the minimum weighted edit-distance (MWED) metric. The metric is based on bond propensity to react and computes biochemically valid atom mappings for a large percentage of biochemical reactions. MWED models can be formulated efficiently as Mixed-Integer Linear Programs (MILPs). We have demonstrated this approach on 7501 reactions of the MetaCyc database for which 87% of the models could be solved in less than 10 s. For 2.1% of the reactions, we found multiple optimal atom mappings. We show that the error rate is 0.9% (22 reactions) by comparing these atom mappings to 2446 atom mappings of the manually curated Kyoto Encyclopedia of Genes and Genomes (KEGG) RPAIR database. To our knowledge, our computational atom-mapping approach is the most accurate and among the fastest published to date. The atom-mapping data will be available in the MetaCyc database later in 2012; the atom-mapping software will be available within the Pathway Tools software later in 2012.

  9. A linear atomic quantum coupler

    Energy Technology Data Exchange (ETDEWEB)

    El-Orany, Faisal A A [Department of Mathematics and computer Science, Faculty of Science, Suez Canal University 41522, Ismailia (Egypt); Wahiddin, M R B, E-mail: el_orany@hotmail.co, E-mail: faisal.orany@mimos.m, E-mail: mridza@mimos.m [Cyberspace Security Laboratory, MIMOS Berhad, Technology Park Malaysia, 57000 Kuala Lumpur (Malaysia)

    2010-04-28

    In this paper we develop the notion of the linear atomic quantum coupler. This device consists of two modes propagating into two waveguides, each of which includes a localized atom. These waveguides are placed close enough to allow exchange of energy between them via evanescent waves. Each mode interacts with the atom in the same waveguide in the standard way as the Jaynes-Cummings model (JCM) and with the atom-mode system in the second waveguide via the evanescent wave. We present the Hamiltonian for this system and deduce its wavefunction. We investigate the atomic inversions and the second-order correlation function. In contrast to the conventional coupler the atomic quantum coupler is able to generate nonclassical effects. The atomic inversions can exhibit a long revival-collapse phenomenon as well as subsidiary revivals based on the competition among the switching mechanisms in the system. Finally, under certain conditions the system can yield the results of the two-mode JCM.

  10. Incorporation of defects into the central atoms model of a metallic glass

    International Nuclear Information System (INIS)

    Lass, Eric A.; Zhu Aiwu; Shiflet, G.J.; Joseph Poon, S.

    2011-01-01

    The central atoms model (CAM) of a metallic glass is extended to incorporate thermodynamically stable defects, similar to vacancies in a crystalline solid, within the amorphous structure. A bond deficiency (BD), which is the proposed defect present in all metallic glasses, is introduced into the CAM equations. Like vacancies in a crystalline solid, BDs are thermodynamically stable entities because of the increase in entropy associated with their creation, and there is an equilibrium concentration present in the glassy phase. When applied to Cu-Zr and Ni-Zr binary metallic glasses, the concentration of thermally induced BDs surrounding Zr atoms reaches a relatively constant value at the glass transition temperature, regardless of composition within a given glass system. Using this 'critical' defect concentration, the predicted temperatures at which the glass transition is expected to occur are in good agreement with the experimentally determined glass transition temperatures for both alloy systems.

  11. Laser-assisted atom-atom collisions

    International Nuclear Information System (INIS)

    Roussel, F.

    1984-01-01

    The basic layer-assisted atom-atom collision processes are reviewed in order to get a simpler picture of the main physical facts. The processes can be separated into two groups: optical collisions where only one atom is changing state during the collision, the other acting as a spectator atom, and radiative collisions where the states of the two atoms are changing during the collision. All the processes can be interpreted in terms of photoexcitation of the quasimolecule formed during the collisional process. (author)

  12. Model analysis of molecular conformations in terms of weak interactions between non bonded atoms

    International Nuclear Information System (INIS)

    Lombardi, E.

    1988-01-01

    The aim of the present paper is to establish a reliable basis for the evaluation of stable conformations and rotational barriers for molecules, with possible applications to systems of biological interest. It is proceeded in two steps: first, the effect of chemical environment on orbitals of a given atom is studied for diatomic units, adopting a valence-bond approach and considering, as prototypes, the two simplest series of diatomic molecules with one valence electron each, i.e. the alkali diatomics and the alkali hydrides. In the model, the orbital of the hydrogen atom by a simple (''1S'') gaussian function, the valence orbital of an alkali atom by a function (r 2 -a 2 ) times a simple gaussian (''2S'' gaussian). Dissociation energies D e and equilibrium distances R e are calculated using a scanning procedure. Agreement with experiment is quantitative for the alkali diatomics. For alkali hydrides, good agreement is obtained only if validity of a rule β e R e =constant, for the two atoms separately, is postulated; β e is the characteristic parameter of a ''1S'' gaussian (hydrogen) or a ''2S'' gaussian (alkali atom) function. In a second step, the authors assume validity of the same rule in conformational analysis for any single bonded A-B molecule with A=C, O, N, P, Si, Ge and B=H, or a halogen atom. Gauge β e values for H, F and C are obtained by fitting experimental rotational barriers in C 2 H 6 , C 2 F 6 and C 3 H 8 . Stable conformation of, and barriers to rotation in, ethane-like rotors are determined, applying first-order exchange perturbation theory, in terms of two- and many-center exchange interactions in cluster of non-bonded atoms. Some 60 molecules are analyzed. Agreement with experiments is strikngly good except for a few systematic deviation. Reasons for such discrepancies are discussed

  13. Elementary particle physics with atoms

    International Nuclear Information System (INIS)

    Wieman, C.E.

    1993-01-01

    One of the unique aspects of atomic physics is the capacity to make measurements with extraordinarily high precision. In suitably chosen systems, precision measurements can reveal information about fundamental interactions in nature that is not available from other sources. Although elementary particle physics is often perceived as synonymous with open-quotes high energyclose quotes and open-quotes high cost,close quotes atomic physics has played, and can continue to play, a significant role in this area. A few illustrative examples of this include (1) the measurement of the Lamb shift in hydrogen and its, influence on the modern development of quantum field theory, (2) the severe limits placed on possible time reversal violating interactions by atomic (and neutron) searches for electric dipole moments, and (3) the measurement (and closely related atomic theory) of parity, nonconservation in atoms. This latter work has provides a precise confirmation of the Standard Model of the weak, electromagnetic, and strong interactions, and is a uniquely sensitive test for the validity of a variety of alternative models that have been put forth. I will also discuss some of the joys and frustrations of doggedly pursuing the open-quotes ultimateclose quotes measurement of ridiculously tiny effects

  14. Emergence of quasiparticle Bloch states in artificial crystals crafted atom-by-atom

    Directory of Open Access Journals (Sweden)

    Jan Girovsky, Jose L. Lado, Floris E. Kalff, Eleonora Fahrenfort, Lucas J. J. M. Peters, Joaquín Fernández-Rossier, Alexander F. Otte

    2017-06-01

    Full Text Available The interaction of electrons with a periodic potential of atoms in crystalline solids gives rise to band structure. The band structure of existing materials can be measured by photoemission spectroscopy and accurately understood in terms of the tight-binding model, however not many experimental approaches exist that allow to tailor artificial crystal lattices using a bottom-up approach. The ability to engineer and study atomically crafted designer materials by scanning tunnelling microscopy and spectroscopy (STM/STS helps to understand the emergence of material properties. Here, we use atom manipulation of individual vacancies in a chlorine monolayer on Cu(100 to construct one- and two-dimensional structures of various densities and sizes. Local STS measurements reveal the emergence of quasiparticle bands, evidenced by standing Bloch waves, with tuneable dispersion. The experimental data are understood in terms of a tight-binding model combined with an additional broadening term that allows an estimation of the coupling to the underlying substrate.

  15. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method

    DEFF Research Database (Denmark)

    Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter

    2014-01-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length s....... The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. © 2013 Wiley Periodicals, Inc....

  16. Modeling and simulation of viscoelastic biological particles' 3D manipulation using atomic force microscopy

    Science.gov (United States)

    Korayem, M. H.; Habibi Sooha, Y.; Rastegar, Z.

    2018-05-01

    Manipulation of the biological particles by atomic force microscopy is used to transfer these particles inside body's cells, diagnosis and destruction of the cancer cells and drug delivery to damaged cells. According to the impossibility of simultaneous observation of this process, the importance of modeling and simulation can be realized. The contact of the tip with biological particle is important during manipulation, therefore, the first step of the modeling is choosing appropriate contact model. Most of the studies about contact between atomic force microscopy and biological particles, consider the biological particle as an elastic material. This is not an appropriate assumption because biological cells are basically soft and this assumption ignores loading history. In this paper, elastic and viscoelastic JKR theories were used in modeling and simulation of the 3D manipulation for three modes of tip-particle sliding, particle-substrate sliding and particle-substrate rolling. Results showed that critical force and time in motion modes (sliding and rolling) for two elastic and viscoelastic states are very close but these magnitudes were lower in the viscoelastic state. Then, three friction models, Coulomb, LuGre and HK, were used for tip-particle sliding mode in the first phase of manipulation to make results closer to reality. In both Coulomb and LuGre models, critical force and time are very close for elastic and viscoelastic states but in general critical force and time prediction of HK model was higher than LuGre and the LuGre model itself had higher prediction than Coulomb.

  17. Few-particle quantum magnetism with ultracold atoms

    Energy Technology Data Exchange (ETDEWEB)

    Murmann, Simon

    2015-11-25

    This thesis reports on the deterministic preparation of magnetically ordered states in systems of few fermionic atoms. We follow the concept of quantum simulation and use {sup 6}Li atoms in two different hyperfine states to mimic the behavior of electrons in a solidstate system. In a first experiment, we simulate the two-site Hubbard model by using two atoms in an isolated double-well potential. We prepare the two-particle ground state of this model with a fidelity exceeding 90%. By introducing strong repulsive interactions, we are able to realize a pure spin model and describe the energy spectrum with a two-site Heisenberg Hamiltonian. In a second experiment, we realize Heisenberg spin chains of up to four atoms in a single strongly-elongated trapping potential. Here, the atoms self-align along the potential axis due to strong repulsive interactions. We introduce two novel measurement techniques to identify the state of the spin chains and thereby confirm that we can deterministically prepare antiferromagnetic ground-state systems. This constitutes the first observation of quantum magnetism with fermionic atoms that exceeds nearest-neighbor correlations. Both the double-well system and the spin chains can be seen as building blocks of larger ground-state spin systems. Their deterministic preparation therefore opens up a new bottom-up approach to the experimental realization of quantum many-body systems with ultracold atoms.

  18. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  19. Experiments and modeling of discharge characteristics in water-mist sprays generated by pressure-swirl atomizers

    Science.gov (United States)

    Santangelo, Paolo E.

    2012-12-01

    Pressure-swirl atomizers are often employed to generate a water-mist spray, typically employed in fire suppression. In the present study, an experimental characterization of dispersion (velocity and cone angle) and atomization (drop-size axial evolution) was carried out following a previously developed methodology, with specific reference to the initial region of the spray. Laser-based techniques were used to quantitatively evaluate the considered phenomena: velocity field was reconstructed through a Particle Image Velocimetry analysis; drop-size distribution was measured by a Malvern Spraytec device, highlighting secondary atomization and subsequent coalescence along the spray axis. Moreover, a comprehensive set of relations was validated as predictive of the involved parameters, following an inviscid-fluid approach. The proposed model pertains to early studies on pressure-swirl atomizers and primarily yields to determine both initial velocity and cone angle. The spray thickness is also predicted and a classic correlation for Sauter Mean Diameter is shown to provide good agreement with experimental results. The analysis was carried out at the operative pressure of 80 bar; two injectors were employed featuring different orifice diameters and flow numbers, as a sort of parametric approach to this spray typology.

  20. ATOMIC CARBON IN THE UPPER ATMOSPHERE OF TITAN

    International Nuclear Information System (INIS)

    Zhang, X.; Yung, Y. L.; Ajello, J. M.

    2010-01-01

    The atomic carbon emission C I line feature at 1657 A ( 3 P 0 J - 3 P J ) in the upper atmosphere of Titan is first identified from the airglow spectra obtained by the Cassini Ultra-violet Imaging Spectrograph. A one-dimensional photochemical model of Titan is used to study the photochemistry of atomic carbon on Titan. Reaction between CH and atomic hydrogen is the major source of atomic carbon, and reactions with hydrocarbons (C 2 H 2 and C 2 H 4 ) are the most important loss processes. Resonance scattering of sunlight by atomic carbon is the dominant emission mechanism. The emission intensity calculations based on model results show good agreement with the observations.

  1. Reduced order dynamic model for polysaccharides molecule attached to an atomic force microscope

    International Nuclear Information System (INIS)

    Tang Deman; Li Aiqin; Attar, Peter; Dowell, Earl H.

    2004-01-01

    A dynamic analysis and numerical simulation has been conducted of a polysaccharides molecular structure (a ten (10) single-α-D-glucose molecule chain) connected to a moving atomic force microscope (AFM). Sinusoidal base excitation of the AFM cantilevered beam is considered. First a linearized perturbation model is constructed for the complex polysaccharides molecular structure. Then reduced order (dynamic) models based upon a proper orthogonal decomposition (POD) technique are constructed using global modes for both the linearized perturbation model and for the full nonlinear model. The agreement between the original and reduced order models (ROM/POD) is very good even when only a few global modes are included in the ROM for either the linear case or for the nonlinear case. The computational advantage of the reduced order model is clear from the results presented

  2. Flame-in-gas-shield and miniature diffusion flame hydride atomizers for atomic fluorescence spectrometry: optimization and comparison

    International Nuclear Information System (INIS)

    Marschner, Karel; Musil, Stanislav; Dědina, Jiří

    2015-01-01

    A detailed optimization of relevant experimental parameters of two hydride atomizers for atomic fluorescence spectrometry: flame-in-gas-shield atomizer with a two-channel shielding unit and a standard atomizer for atomic fluorescence spectrometry, miniature diffusion flame, was performed. Arsine, generated by the reaction with NaBH 4 in a flow injection arrangement, was chosen as the model hydride. Analytical characteristics of both the atomizers (sensitivity, noise, limits of detection) were compared. Under optimum conditions sensitivity obtained with flame-in-gas-shield atomizer was approximately twice higher than with miniature diffusion flame. The additional advantage of flame-in-gas-shield atomizer is significantly lower flame emission resulting in a better signal to noise ratio. The resulting arsenic limits of detection for miniature diffusion flame and flame-in-gas-shield atomizer were 3.8 ng l −1 and 1.0 ng l −1 , respectively. - Highlights: • We optimized and compared two hydride atomizers for atomic fluorescence spectrometry. • Miniature diffusion flame and flame-in-gas-shield atomizer were optimized. • The limit of detection for arsenic was 1.0 ng l −1

  3. Flame-in-gas-shield and miniature diffusion flame hydride atomizers for atomic fluorescence spectrometry: optimization and comparison

    Energy Technology Data Exchange (ETDEWEB)

    Marschner, Karel, E-mail: karel.marschner@biomed.cas.cz [Institute of Analytical Chemistry of the ASCR, v. v. i., Veveří 97, 602 00 Brno (Czech Republic); Charles University in Prague, Faculty of Science, Department of Analytical Chemistry, Albertov 8, 128 43 Prague (Czech Republic); Musil, Stanislav; Dědina, Jiří [Institute of Analytical Chemistry of the ASCR, v. v. i., Veveří 97, 602 00 Brno (Czech Republic)

    2015-07-01

    A detailed optimization of relevant experimental parameters of two hydride atomizers for atomic fluorescence spectrometry: flame-in-gas-shield atomizer with a two-channel shielding unit and a standard atomizer for atomic fluorescence spectrometry, miniature diffusion flame, was performed. Arsine, generated by the reaction with NaBH{sub 4} in a flow injection arrangement, was chosen as the model hydride. Analytical characteristics of both the atomizers (sensitivity, noise, limits of detection) were compared. Under optimum conditions sensitivity obtained with flame-in-gas-shield atomizer was approximately twice higher than with miniature diffusion flame. The additional advantage of flame-in-gas-shield atomizer is significantly lower flame emission resulting in a better signal to noise ratio. The resulting arsenic limits of detection for miniature diffusion flame and flame-in-gas-shield atomizer were 3.8 ng l{sup −1} and 1.0 ng l{sup −1}, respectively. - Highlights: • We optimized and compared two hydride atomizers for atomic fluorescence spectrometry. • Miniature diffusion flame and flame-in-gas-shield atomizer were optimized. • The limit of detection for arsenic was 1.0 ng l{sup −1}.

  4. Atomic capture of negative mesons in hydrogen

    International Nuclear Information System (INIS)

    Leon, M.

    1979-01-01

    After a brief description of the present state of theoretical understanding of atomic capture of negative mesons, a very simple model calculation of negative muon capture by the simplest atoms, hydrogen is described. Also the possibility of generalizing these results to more complicated atoms and even molecules is noted. 15 references

  5. Chemical atomization of graphite by H+ ions

    International Nuclear Information System (INIS)

    Busharov, I.P.; Gorbatov, E.A.; Gusev, V.M.; Guseva, M.I.; Martynenko, Yu.V.

    A simple model of the mechanism of chemical atomization is given, on whose basis a decrease in chemical atomization is qualitatively predicted for high temperatures. Mass spectrometric investigations of the atomization products cited, which found CH 4 and CH 3 molecules during the irradiation of graphite and H + ions thereby confirmed the presence of chemical atomization. A relationship of S and temperature of graphite T during irradiation was obtained which showed a decrease in the coefficient of atomization of a high temperature. (U.S.)

  6. Diffuse versus square-well confining potentials in modelling A-C60 atoms

    International Nuclear Information System (INIS)

    Dolmatov, V K; King, J L; Oglesby, J C

    2012-01-01

    A perceived advantage for the replacement of a discontinuous square-well pseudo-potential, which is often used by various researchers as an approximation to the actual C 60 cage potential in calculations of endohedral atoms A-C 60 , by a more realistic diffuse potential is explored. The photoionization of endohedral H-C 60 and Xe-C 60 is chosen as the case study. The diffuse potential is modelled by a combination of two Woods-Saxon potentials. It is demonstrated that photoionization spectra of A-C 60 atoms are largely insensitive to the degree η of diffuseness of the potential borders, in a reasonably broad range of ηs. These spectra are found to be insensitive to discontinuity of the square-well potential as well. Both potentials result in practically identical calculated spectra. New numerical values for the set of square-well parameters, which lead to a better agreement between experimental and theoretical data for A-C 60 spectra, are recommended for future studies. (paper)

  7. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.; Clancy, Paulette

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well

  8. On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

    Science.gov (United States)

    Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

    2015-10-01

    The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can

  9. The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

    Science.gov (United States)

    Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

    2013-11-13

    The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

  10. A quasi-stationary numerical model of atomized metal droplets, II: Prediction and assessment

    DEFF Research Database (Denmark)

    Pryds, Nini H.; Hattel, Jesper Henri; Thorborg, Jesper

    1999-01-01

    been illustrated.A comparison between the numerical model and the experimental results shows an excellent agreement and demonstrates the validity of the present model, e.g. the calculated gas temperature which has an important influence on the droplet solidification behaviour as well as the calculated......A new model which extends previous studies and includes the interaction between enveloping gas and an array of droplets has been developed and presented in a previous paper. The model incorporates the probability density function of atomized metallic droplets into the heat transfer equations....... The main thrust of the model is that the gas temperature was not predetermined and calculated empirically but calculated numerically based on heat balance consideration. In this paper, the accuracy of the numerical model and the applicability of the model as a predictive tool have been investigated...

  11. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  12. The relation of double peaks, observed in quartz hydride atomizers, to the fate of free analyte atoms in the determination of arsenic and selenium by atomic absorption spectrometry

    International Nuclear Information System (INIS)

    D'Ulivo, Alessandro; Dedina, Jiri

    2002-01-01

    The mechanism at the origin of double peaks formation in quartz hydride atomizers were investigated by continuous flow hydride generation atomic absorption spectrometry. Arsenic and selenium were used as model analytes. The effect of atomization mode (flame-in-gas-shield (FIGS), miniature diffusion flame and double flame (DF)) and some experimental parameters as oxygen supply rate for microflame and the distance from atomization to free atoms detection point, were investigated on the shape of both analytical signals and calibration graphs. Rollover of calibration graphs and double peak formation are strictly related each to the other and could be observed only in FIGS atomizer mode under some particular conditions. A mechanism based on incomplete atomization of hydrides cannot explain the collected experimental evidences because the microflame of FIGS is able to produce quantitative atomization of large amount of hydrides even at supply rate of oxygen close to extinction threshold of microflame. The heterogeneous gas-solid reactions between finely dispersed particles, formed by free atom recombination, and the free atoms in the gaseous phase are at the origin of double peak formation

  13. Interplay of vacuum-mediated inter- and intra-atomic couplings in a pair of atoms

    International Nuclear Information System (INIS)

    Schmid, Sandra Isabelle; Evers, Joerg

    2010-01-01

    The resonance fluorescence emitted by a system of two dipole-dipole interacting nearby four-level atoms in a J=1/2↔J=1/2 configuration is studied. This setup is the simplest realistic model system which provides a complete description of the (inter-atomic) dipole-dipole interaction for arbitrary orientation of the inter-atomic distance vector, and at the same time allows for intra-atomic spontaneously generated coherences. Our main interest is the interplay of both these different coupling mechanisms. We discuss different methods to analyze the contribution of the various vacuum-induced coupling constants to the total resonance fluorescence spectrum. These allow us to find a dressed state interpretation of the contribution of the different inter-atomic dipole-dipole couplings to the total spectrum. We further study the role of the spontaneously generated coherences, and identify two different contributions to the single-particle vacuum-induced couplings. We show that they have a noticeable impact on the total resonance fluorescence spectrum down to small inter-atomic distances, even though the dipole-dipole coupling constants then are much larger in magnitude than the the single-particle coupling constants. Interestingly, we find that the inter-atomic couplings can induce an effect of the intra-atomic spontaneously generated coherences on the observed spectra which is not present in single-atom systems.

  14. Quantum Phases of Atom-Molecule Mixtures of Fermionic Atoms

    Science.gov (United States)

    Lopez, Nicolas; Tsai, Shan-Wen

    2009-11-01

    Cold atom experiments have observed atom-molecule mixtures by tuning the interactions between particles.footnotetextM.L. Olsen, J. D. Perreault, T. D. Cumby, and D. S. Jin, Phys. Rev. A 80, 030701(R) (2009) We study many particle interactions by examaning a simple model that describes the destruction of fermionic atom pairs to form single bosonic molecules and vice versa. A set of functional Renomalization Group equationsfootnotetextR. Shankar, Rev. Mod. Phys., Vol 66 No. 1, January 1994^,footnotetextS.W. Tsai, A.H. Castro Neto, R. Shankar, D.K. Campbell, Phys. Rev. B 72, 054531 (2005) describing these processes are set up and solved numerically. The Self Energy of the fermions are attained as a function of frequency and we search for frequency dependent instabilities that could denote a transition from a disordered liquid to a BCS phase. (Financial support from NSF DMR-084781 and UC-Lab Fees Research Program.)

  15. Self-consistent finite-temperature model of atom-laser coherence properties

    International Nuclear Information System (INIS)

    Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.

    2005-01-01

    We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed

  16. Uncertainty estimates for theoretical atomic and molecular data

    International Nuclear Information System (INIS)

    Chung, H-K; Braams, B J; Bartschat, K; Császár, A G; Drake, G W F; Kirchner, T; Kokoouline, V; Tennyson, J

    2016-01-01

    Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structures and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We concentrate on model uncertainties due to approximations to the fundamental many-body quantum mechanical equations and we aim to provide guidelines to estimate uncertainties as a routine part of computations of data for structure and scattering. (topical review)

  17. Ab initio and Atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    Science.gov (United States)

    Piochaud, J. B.; Becquart, C. S.; Domain, C.

    2014-06-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multiscale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe70Cr20Ni10). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT calculations. The point defect properties in the Fe70Cr20Ni10, and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed.

  18. Optically pumped atoms

    CERN Document Server

    Happer, William; Walker, Thad

    2010-01-01

    Covering the most important knowledge on optical pumping of atoms, this ready reference is backed by numerous examples of modelling computation for optical pumped systems. The authors show for the first time that modern scientific computing software makes it practical to analyze the full, multilevel system of optically pumped atoms. To make the discussion less abstract, the authors have illustrated key points with sections of MATLAB codes. To make most effective use of contemporary mathematical software, it is especially useful to analyze optical pumping situations in the Liouville spa

  19. Curious behavior of optically trapped neutral atoms

    International Nuclear Information System (INIS)

    Wieman, C.; Walker, T.; Sesko, D.; Monroe, C.

    1991-01-01

    We have studied the behavior of clouds of neutral atoms contained in a spontaneous force optical trap. Because of the low temperatures of the atoms ( 5 atoms. These include the expansion of the cloud as the number is increased and dramatic changes in the distribution of the atoms at higher numbers. We can explain much of the collective behavior using a simple model that includes a 1/r 2 force between the atoms arising from the multiple scattering of photons. Finally, we discuss the optical trapping of atoms directly from a low pressure vapor in a small glass cell. We have used these optically trapped atoms to load a magnetostatic trap in the same cell. This provided a high density sample of atoms with a temperature of less than 2 μK

  20. Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material

    Directory of Open Access Journals (Sweden)

    Atsushi M. Ito

    2017-08-01

    Full Text Available The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed.

  1. Laser trapping of radioactive francium atoms

    International Nuclear Information System (INIS)

    Sprouse, G.D.; Orozco, L.A.; Simsarian, J.E.; Shi, W.; Zhao, W.Z.

    1997-01-01

    The difficult problem of quickly slowing and cooling nuclear reaction products so that they can be injected into a laser trap has been solved by several groups and there are now strong efforts to work with the trapped atoms. The atoms are confined in the trap to a small spatial volume of the order of 1 mm 3 , but more importantly, they are also confined in velocity, which makes them an ideal sample for spectroscopic measurements with other lasers. We have recently trapped radioactive francium and have embarked on a program to further study the francium atom as a prelude to a test of the Standard Model analogous to previous work with Cs. Our sample of 3 min 210 Fr now contains over 20 000 atoms, and is readily visible with an ordinary TV camera. We work on-line with the accelerator, and continuously load the trap to replace losses due to decay and collisions with background gas. We have maintained a sample of Fr atoms in the trap for over 10 hours, with occasional adjustment of the trapping laser frequency to account for drifts. The proposed test of the Standard Model will require accurate calculation of its atomic properties. We are currently testing these calculations by measuring other predicted quantities. (orig.)

  2. A more comprehensive modeling of atomic force microscope cantilever

    International Nuclear Information System (INIS)

    Mahdavi, M.H.; Farshidianfar, A.; Tahani, M.; Mahdavi, S.; Dalir, H.

    2008-01-01

    This paper focuses on the development of a complete model of an atomic force microscope (AFM) micro-cantilever beam, based on considering the effects of four major factors in modeling the cantilever. They are: rotary inertia and shear deformation of the beam and mass and rotary inertia of the tip. A method based on distributed-parameter modeling approach is proposed to solve the governing equations. The comparisons generally show a very good agreement between the present results and the results of other investigators. As expected, rotary inertia and shear deformation of the beam decrease resonance frequency especially at high ratio of cantilever thickness to its length, and it is relatively more pronounced for higher-order frequencies, than lower ones. Mass and rotary inertia of the tip have similar effects when the mass-ratio of the tip to the cantilever is high. Moreover, the influence of each of these four factors, thickness of the cantilever, density of the tip and inclination of the cantilever on the resonance frequencies has been investigated, separately. It is felt that this work might help the engineers in reducing AFM micro-cantilever design time, by providing insight into the effects of various parameters with the micro-cantilever.

  3. Atomic spin-chain realization of a model for quantum criticality

    NARCIS (Netherlands)

    Toskovic, R.; van den Berg, R.; Spinelli, A.; Eliens, I.S.; van den Toorn, B.; Bryant, B.; Caux, J.-S.; Otte, A.F.

    The ability to manipulate single atoms has opened up the door to constructing interesting and useful quantum structures from the ground up. On the one hand, nanoscale arrangements of magnetic atoms are at the heart of future quantum computing and spintronic devices; on the other hand, they can be

  4. Concept of APDL, the atomic process description language

    International Nuclear Information System (INIS)

    Sasaki, Akira

    2004-01-01

    The concept of APDL, the Atomic Process Description Language, which provides simple and complete description of atomic model is presented. The syntax to describe electron orbital and configuration is defined for the use in the atomic structure, kinetics and spectral synthesis simulation codes. (author)

  5. Spray deposition using impulse atomization technique

    International Nuclear Information System (INIS)

    Ellendt, N.; Schmidt, R.; Knabe, J.; Henein, H.; Uhlenwinkel, V.

    2004-01-01

    A novel technique, impulse atomization, has been used for spray deposition. This single fluid atomization technique leads to different spray characteristics and impact conditions of the droplets compared to gas atomization technique which is the common technique used for spray deposition. Deposition experiments with a Cu-6Sn alloy were conducted to evaluate the appropriateness of impulse atomization to produce dense material. Based on these experiments, a model has been developed to simulate the thermal history and the local solidification rates of the deposited material. A numerical study shows how different cooling conditions affect the solidification rate of the material

  6. Single-atom lasing induced atomic self-trapping

    International Nuclear Information System (INIS)

    Salzburger, T.; Ritsch, H.

    2004-01-01

    We study atomic center of mass motion and field dynamics of a single-atom laser consisting of a single incoherently pumped free atom moving in an optical high-Q resonator. For sufficient pumping, the system starts lasing whenever the atom is close to a field antinode. If the field mode eigenfrequency is larger than the atomic transition frequency, the generated laser light attracts the atom to the field antinode and cools its motion. Using quantum Monte Carlo wave function simulations, we investigate this coupled atom-field dynamics including photon recoil and cavity decay. In the regime of strong coupling, the generated field shows strong nonclassical features like photon antibunching, and the atom is spatially confined and cooled to sub-Doppler temperatures. (author)

  7. Dynamical Evolution of Properties for Atom and Field in the Process of Two-Photon Absorption and Emission Between Atomic Levels

    Science.gov (United States)

    Wang, Jian-ming; Xu, Xue-xiang

    2018-04-01

    Using dressed state method, we cleverly solve the dynamics of atom-field interaction in the process of two-photon absorption and emission between atomic levels. Here we suppose that the atom is initially in the ground state and the optical field is initially in Fock state, coherent state or thermal state, respectively. The properties of the atom, including the population in excited state and ground state, the atom inversion, and the properties for optical field, including the photon number distribution, the mean photon number, the second-order correlation function and the Wigner function, are discussed in detail. We derive their analytical expressions and then make numerical analysis for them. In contrast with Jaynes-Cummings model, some similar results, such as quantum Rabi oscillation, revival and collapse, are also exhibit in our considered model. Besides, some novel nonclassical states are generated.

  8. Disorder effect on heat capacity, self-diffusion coefficient, and choosing best potential model for melting temperature, in gold–copper bimetallic nanocluster with 55 atoms

    International Nuclear Information System (INIS)

    Taherkhani, Farid; Akbarzadeh, Hamed; Feyzi, Mostafa; Rafiee, Hamid Reza

    2015-01-01

    Molecular dynamics simulation has been implemented for doping effect on melting temperature, heat capacity, self-diffusion coefficient of gold–copper bimetallic nanostructure with 55 total gold and copper atom numbers and its bulk alloy. Trend of melting temperature for gold–copper bimetallic nanocluster is not same as melting temperature copper–gold bulk alloy. Molecular dynamics simulation of our result regarding bulk melting temperature is consistence with available experimental data. Molecular dynamics simulation shows that melting temperature of gold–copper bimetallic nanocluster increases with copper atom fraction. Semi-empirical potential model and quantum Sutton–Chen potential models do not change melting temperature trend with copper doping of gold–copper bimetallic nanocluster. Self-diffusion coefficient of copper atom is greater than gold atom in gold–copper bimetallic nanocluster. Semi-empirical potential within the tight-binding second moment approximation as new application potential model for melting temperature of gold–copper bulk structure shows better result in comparison with EAM, Sutton–Chen potential, and quantum Sutton–Chen potential models

  9. Disorder effect on heat capacity, self-diffusion coefficient, and choosing best potential model for melting temperature, in gold–copper bimetallic nanocluster with 55 atoms

    Energy Technology Data Exchange (ETDEWEB)

    Taherkhani, Farid, E-mail: faridtaherkhani@gmail.com, E-mail: f.taherkhani@razi.ac.ir [Razi University, Department of Physical Chemistry (Iran, Islamic Republic of); Akbarzadeh, Hamed [Hakim Sabzevari University, Department of Chemistry (Iran, Islamic Republic of); Feyzi, Mostafa; Rafiee, Hamid Reza [Razi University, Department of Physical Chemistry (Iran, Islamic Republic of)

    2015-01-15

    Molecular dynamics simulation has been implemented for doping effect on melting temperature, heat capacity, self-diffusion coefficient of gold–copper bimetallic nanostructure with 55 total gold and copper atom numbers and its bulk alloy. Trend of melting temperature for gold–copper bimetallic nanocluster is not same as melting temperature copper–gold bulk alloy. Molecular dynamics simulation of our result regarding bulk melting temperature is consistence with available experimental data. Molecular dynamics simulation shows that melting temperature of gold–copper bimetallic nanocluster increases with copper atom fraction. Semi-empirical potential model and quantum Sutton–Chen potential models do not change melting temperature trend with copper doping of gold–copper bimetallic nanocluster. Self-diffusion coefficient of copper atom is greater than gold atom in gold–copper bimetallic nanocluster. Semi-empirical potential within the tight-binding second moment approximation as new application potential model for melting temperature of gold–copper bulk structure shows better result in comparison with EAM, Sutton–Chen potential, and quantum Sutton–Chen potential models.

  10. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  11. A comparison of two atomic models for the radiative properties of dense hot low Z plasmas

    International Nuclear Information System (INIS)

    Minguez, E.; Sauvan, P.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Florido, R.; Martel, P.; Angelo, P.; Schott, R.; Philippe, F.; Leboucher-Dalimier, E.; Mancini, R.

    2003-01-01

    In this work, two different atomic models (ANALOP based on parametric potentials and IDEFIX based on the dicenter model) are used to calculate the opacities for bound-bound transitions in hot dense, low Z plasmas, and the results are compared to each other. In addition, the ANALOP code has been used to compute free-bound cross sections for hydrogen-like ions

  12. A simplified numerical model for atomic processes of the low and medium Z-ions in the laser-produced plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Takashi; Kato, Susumu; Mima, Kunioki (Osaka Univ., Suita (Japan). Inst. of Laser Engineering); Nishiguchi, Akio

    1992-11-01

    To calculate the ion fractional abundance of every charge state with the short computation time, we tried to build a suitable model for describing atomic processes. In 1982, Busquet proposed a mixed model, where he introduced two superlevels. They are related to a ground state and a ionized state, respectively, and the local-thermodynamic equilibrium (LET) is assumed over the excited states with the ionized state. In order to treat the atomic processes more accurately, we introduce the three superlevels which are the ground state, the first excited state and ionized state. The transition rates between them are evaluated by using Burguess formula which is used in the rate equations. The present model (Extended Mixed Model; EMM) gives results closer to the collisional-radiative model (CRM) than the original mixed model. The emissivity calculated by average-ion model (AIM) is compared with the one by EMM. The x-ray spectra are also obtained by using the EMM together with the hydrodynamic implosion code HIMICO. (author).

  13. A simplified numerical model for atomic processes of the low and medium Z-ions in the laser-produced plasmas

    International Nuclear Information System (INIS)

    Inoue, Takashi; Kato, Susumu; Mima, Kunioki; Nishiguchi, Akio.

    1992-01-01

    To calculate the ion fractional abundance of every charge state with the short computation time, we tried to build a suitable model for describing atomic processes. In 1982, Busquet proposed a mixed model, where he introduced two superlevels. They are related to a ground state and a ionized state, respectively, and the local-thermodynamic equilibrium (LET) is assumed over the excited states with the ionized state. In order to treat the atomic processes more accurately, we introduce the three superlevels which are the ground state, the first excited state and ionized state. The transition rates between them are evaluated by using Burguess formula which is used in the rate equations. The present model (Extended Mixed Model; EMM) gives results closer to the collisional-radiative model (CRM) than the original mixed model. The emissivity calculated by average-ion model (AIM) is compared with the one by EMM. The x-ray spectra are also obtained by using the EMM together with the hydrodynamic implosion code HIMICO. (author)

  14. Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale.

    Science.gov (United States)

    Groß, Axel

    2018-04-23

    There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.

  15. The rate coefficients for the processes of (n - n')-mixing in collisions of Rydberg atoms H*(n) with H(1s) atoms

    International Nuclear Information System (INIS)

    Mihajlov, A A; Ignjatovic, Lj M; Djuric, Z; Ljepojevic, N N

    2004-01-01

    This paper presents the results of semi-classical calculations of rate coefficients of (n - n')-mixing processes in collisions of Rydberg atoms H*(n) with H(1s) atoms. These processes have been modelled by the mechanism of the resonant energy exchange within the electron component of the H*(n) + H collisional system. The calculations of the rate coefficients, based on this model, were performed for the series of principal quantum numbers, n and n', and atomic, T a , and electronic, T e , temperatures. It was shown that these processes can be of significant influence on the populations of Rydberg atoms in weakly ionized plasmas (ionization degree ∼ -4 ), and therefore have to be included in appropriate models of such plasmas

  16. Rényi Entropies from Random Quenches in Atomic Hubbard and Spin Models

    Science.gov (United States)

    Elben, A.; Vermersch, B.; Dalmonte, M.; Cirac, J. I.; Zoller, P.

    2018-02-01

    We present a scheme for measuring Rényi entropies in generic atomic Hubbard and spin models using single copies of a quantum state and for partitions in arbitrary spatial dimensions. Our approach is based on the generation of random unitaries from random quenches, implemented using engineered time-dependent disorder potentials, and standard projective measurements, as realized by quantum gas microscopes. By analyzing the properties of the generated unitaries and the role of statistical errors, with respect to the size of the partition, we show that the protocol can be realized in existing quantum simulators and used to measure, for instance, area law scaling of entanglement in two-dimensional spin models or the entanglement growth in many-body localized systems.

  17. Atomic clocks for geodesy

    Science.gov (United States)

    Mehlstäubler, Tanja E.; Grosche, Gesine; Lisdat, Christian; Schmidt, Piet O.; Denker, Heiner

    2018-06-01

    We review experimental progress on optical atomic clocks and frequency transfer, and consider the prospects of using these technologies for geodetic measurements. Today, optical atomic frequency standards have reached relative frequency inaccuracies below 10‑17, opening new fields of fundamental and applied research. The dependence of atomic frequencies on the gravitational potential makes atomic clocks ideal candidates for the search for deviations in the predictions of Einstein’s general relativity, tests of modern unifying theories and the development of new gravity field sensors. In this review, we introduce the concepts of optical atomic clocks and present the status of international clock development and comparison. Besides further improvement in stability and accuracy of today’s best clocks, a large effort is put into increasing the reliability and technological readiness for applications outside of specialized laboratories with compact, portable devices. With relative frequency uncertainties of 10‑18, comparisons of optical frequency standards are foreseen to contribute together with satellite and terrestrial data to the precise determination of fundamental height reference systems in geodesy with a resolution at the cm-level. The long-term stability of atomic standards will deliver excellent long-term height references for geodetic measurements and for the modelling and understanding of our Earth.

  18. Atomic parity nonconservation: Electroweak parameters and nuclear structure

    International Nuclear Information System (INIS)

    Pollock, S.J.; Fortson, E.N.; Wilets, L.

    1992-01-01

    There have been suggestions to measure atomic parity nonconservation (PNC) along an isotopic chain, by taking ratios of observables in order to cancel complicated atomic-structure effects. Precise atomic PNC measurements could make a significant contribution to tests of the standard model at the level of one-loop radiative corrections. However, the results also depend upon certain features of nuclear structure, such as the spatial distribution of neutrons in the nucleus. To examine the sensitivity to nuclear structure, we consider the case of Pb isotopes using various recent relativistic and nonrelativistic nuclear model calculations. Contributions from nucleon internal weak structure are included, but found to be fairly negligible. The spread among present models in predicted sizes of nuclear-structure effects may preclude using Pb isotope ratios to test the standard model at better than a 1% level, unless there are adequate independent tests of the nuclear models by various alternative strong and electroweak nuclear probes. On the other hand, sufficiently accurate atomic PNC experiments would provide a unique method to measure neutron distributions in heavy nuclei

  19. Nonlocality of a free atomic wave packet

    International Nuclear Information System (INIS)

    Haug, F.; Freyberger, M.; Wodkiewicz, K.

    2004-01-01

    A simple model allows us to study the nonclassical behavior of slowly moving atoms interacting with a quantized field. Atom and field become entangled and their joint state can be identified as a mesoscopic 'Schroedinger cat'. By introducing appropriate observables for atom and field and by analyzing correlations between them based on a Bell-type inequality we can show the corresponding nonclassical behavior

  20. Atoms in strong laser fields

    International Nuclear Information System (INIS)

    L'Huillier, A.

    2002-01-01

    When a high-power laser focuses into a gas of atoms, the electromagnetic field becomes of the same magnitude as the Coulomb field which binds a 1s electron in a hydrogen atom. 3 highly non-linear phenomena can happen: 1) ATI (above threshold ionization): electrons initially in the ground state absorb a large number of photons, many more than the minimum number required for ionization; 2) multiple ionization: many electrons can be emitted one at a time, in a sequential process, or simultaneously in a mechanism called direct or non-sequential; and 3) high order harmonic generation (HHG): efficient photon emission in the extreme ultraviolet range, in the form of high-order harmonics of the fundamental laser field can occur. The theoretical problem consists in solving the time dependent Schroedinger equation (TDSE) that describes the interaction of a many-electron atom with a laser field. A number of methods have been proposed to solve this problem in the case of a hydrogen atom or a single-active electron atom in a strong laser field. A large effort is presently being devoted to go beyond the single-active approximation. The understanding of the physics of the interaction between atoms and strong laser fields has been provided by a very simple model called ''simple man's theory''. A unified view of HHG, ATI, and non-sequential ionization, originating from the simple man's model and the strong field approximation, expressed in terms of electrons trajectories or quantum paths is slowly emerging. (A.C.)

  1. Coherent and non coherent atom optics experiment with an ultra-narrow beam of metastable rare gas atoms

    International Nuclear Information System (INIS)

    Grucker, J.

    2007-12-01

    In this thesis, we present a new type of atomic source: an ultra-narrow beam of metastable atoms produced by resonant metastability exchange inside a supersonic beam of rare gas atoms. We used the coherence properties of this beam to observe the diffraction of metastable helium, argon and neon atoms by a nano-transmission grating and by micro-reflection-gratings. Then, we evidenced transitions between Zeeman sublevels of neon metastable 3 P 2 state due to the quadrupolar part of Van der Waals potential. After we showed experimental proofs of the observation of this phenomenon, we calculated the transition probabilities in the Landau - Zener model. We discussed the interest of Van der Waals - Zeeman transitions for atom interferometry. Last, we described the Zeeman cooling of the supersonic metastable argon beam ( 3 P 2 ). We have succeeded in slowing down atoms to speeds below 100 m/s. We gave experimental details and showed the first time-of-flight measurements of slowed atoms

  2. Excited-state imaging of cold atoms

    NARCIS (Netherlands)

    Sheludko, D.V.; Bell, S.C.; Vredenbregt, E.J.D.; Scholten, R.E.; Deshmukh, P.C.; Chakraborty, P.; Williams, J.F.

    2007-01-01

    We have investigated state-selective diffraction contrast imaging (DCI) of cold 85Rb atoms in the first excited (52P3/2) state. Excited-state DCI requires knowledge of the complex refractive index of the atom cloud, which was calculated numerically using a semi-classical model. The Autler-Townes

  3. Numerical simulation study for atomic-resolution x-ray fluorescence holography

    International Nuclear Information System (INIS)

    Xie Honglan; Gao Hongyi; Chen Jianwen; Xiong Shisheng; Xu Zhizhan; Wang Junyue; Zhu Peiping; Xian Dingchang

    2003-01-01

    Based on the principle of x-ray fluorescence holography, an iron single crystal model of a body-centred cubic lattice is numerically simulated. From the fluorescence hologram produced numerically, the Fe atomic images were reconstructed. The atomic images of the (001), (100), (010) crystallographic planes were consistent with the corresponding atomic positions of the model. The result indicates that one can obtain internal structure images of single crystals at atomic-resolution by using x-ray fluorescence holography

  4. Ab initio and atomic kinetic Monte Carlo modelling of segregation in concentrated FeCrNi alloys

    International Nuclear Information System (INIS)

    Piochaud, J.B.; Becquart, C.S.; Domain, C.

    2013-01-01

    Internal structure of pressurised water reactors are made of austenitic materials. Under irradiation, the microstructure of these concentrated alloys evolves and solute segregation on grain boundaries or irradiation defects such as dislocation loops are observed to take place. In order to model and predict the microstructure evolution, a multi-scale modelling approach needs to be developed, which starts at the atomic scale. Atomic Kinetic Monte Carlo (AKMC) modelling is the method we chose to provide an insight on defect mediated diffusion under irradiation. In that approach, we model the concentrated commercial steel as a FeCrNi alloy (γ-Fe 70 Cr 20 Ni 10 ). As no reliable empirical potential exists at the moment to reproduce faithfully the phase diagram and the interactions of the elements and point defects, we have adjusted a pair interaction model on large amount of DFT (Density Functional Theory) calculations. The point defect properties in the Fe 70 Cr 20 Ni 10 , and more precisely, how their formation energy depends on the local environment will be presented and some AKMC results on thermal non equilibrium segregation (TNES) and radiation induce segregation will be presented. The effect of Si on the segregation will also be discussed. Preliminary results show that it is the solute- grain boundaries interactions which drive TNES

  5. Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

    Energy Technology Data Exchange (ETDEWEB)

    Paziresh, M.; Kingston, A. M., E-mail: andrew.kingston@anu.edu.au; Latham, S. J.; Fullagar, W. K.; Myers, G. M. [Department of Applied Mathematics, Research School of physics and Engineering, The Australian National University, Canberra 2601 (Australia)

    2016-06-07

    Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073–2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127–135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260–1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (

  6. Atomization of volatile compounds for atomic absorption and atomic fluorescence spectrometry: On the way towards the ideal atomizer

    International Nuclear Information System (INIS)

    Dedina, Jiri

    2007-01-01

    This review summarizes and discusses the individual atomizers of volatile compounds. A set of criteria important for analytical praxis is used to rank all the currently existing approaches to the atomization based on on-line atomization for atomic absorption (AAS) and atomic fluorescence spectrometry (AFS) as well as on in-atomizer trapping for AAS. Regarding on-line atomization for AAS, conventional quartz tubes are currently the most commonly used devices. They provide high sensitivity and low baseline noise. Running and investment costs are low. The most serious disadvantage is the poor resistance against atomization interferences and often unsatisfactory linearity of calibration graphs. Miniature diffusion flame (MDF) is extremely resistant to interferences, simple, cheap and user-friendly. Its essential disadvantage is low sensitivity. A novel device, known as a multiatomizer, was designed to overcome disadvantages of previous atomizers. It matches performance of conventional quartz tubes in terms of sensitivity and baseline noise as well as in running and investment costs. The multiatomizer, however, provides much better (i) resistance against atomization interferences and (ii) linearity of calibration graphs. In-atomizer trapping enhances the sensitivity of the determination and eliminates the effect of the generation kinetics and of surges in gas flow on the signal shape. This is beneficial for the accuracy of the determination. It could also be an effective tool for reducing some interferences in the liquid phase. In-situ trapping in graphite furnaces (GF) is presently by far the most popular approach to the in-atomizer trapping. Its resistance against interferences is reasonably good and it can be easily automated. In-situ trapping in GF is a mature method well established in various application fields. These are the reasons to rank in-situ trapping in GF as currently the most convenient approach to hydride atomization for AAS. The recently suggested

  7. Atoms – How Small, and How Large!

    Indian Academy of Sciences (India)

    IAS Admin

    found in the Bohr atom model, the birth centenary of which is celebrated in the year 2013. Neils Bohr intro- duced in his model the quantization (occurrence of dis- ... free or isolated H-atom is of the order of 1 Å = 10. −10 m. The quantity a0 is quite fundamental and it serves as a unit of length in the atomic–molecular physics.

  8. Final technical report for DE-SC00012633 AToM (Advanced Tokamak Modeling)

    Energy Technology Data Exchange (ETDEWEB)

    Holland, Christopher [Univ. of California, San Diego, CA (United States); Orlov, Dmitri [Univ. of California, San Diego, CA (United States); Izzo, Valerie [Univ. of California, San Diego, CA (United States)

    2018-02-05

    This final report for the AToM project documents contributions from University of California, San Diego researchers over the period of 9/1/2014 – 8/31/2017. The primary focus of these efforts was on performing validation studies of core tokamak transport models using the OMFIT framework, including development of OMFIT workflow scripts. Additional work was performed to develop tools for use of the nonlinear magnetohydrodynamics code NIMROD in OMFIT, and its use in the study of runaway electron dynamics in tokamak disruptions.

  9. Self-consistent calculation of atomic structure for mixture

    International Nuclear Information System (INIS)

    Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping

    2000-01-01

    Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed

  10. Models including electron correlation in relation to Fock's proposed expansion of the ground-state wave function of He-like atomic ions

    Energy Technology Data Exchange (ETDEWEB)

    Glasser, M. L.; March, N. H.; Nieto, L. M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid, Spain and Department of Physics, Clarkson University, Potsdam, New York 13699 (United States); Department of Physics, University of Antwerp, BE-2020 Antwerp, Belgium and Department of Theoretical Chemistry, University of Oxford, Oxford OX1 2JD (United Kingdom); Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid (Spain)

    2011-12-15

    Here attention is first drawn to the importance of gaining insight into Fock's early proposal for expanding the ground-state wave function for He-like atomic ions in hyperspherical coordinates. We approach the problem via two solvable models, namely, (i) the s-term model put forth by Temkin [Phys. Rev. 126, 130 (1962)] and (ii) the Hookean atom model proposed by Kestner and Sinanoglu [Phys. Rev. 128, 2687 (1962)]. In both cases the local kinetic energy can be obtained explicitly in hyperspherical coordinates. Separation of variables occurs in both model wave functions, though in a different context in the two cases. Finally, a k-space formulation is proposed that should eventually result in distinctive identifying characteristics of Fock's nonanalyticities for He-like atomic ions when both electrons are close to the nucleus.

  11. Atomic and Molecular Data and their Applications★

    Science.gov (United States)

    Drake, Gordon W. F.; Yoon, Jung-Sik; Kato, Daiji; Karwasz, Grzegorz

    2018-03-01

    This topical issue on Atomic and molecular data and their applications was motivated by the 10th International Conference on Atomic and Molecular Data (ICAMDATA 2016), which was held from September 26 to 29, 2016 in Gunsan, Republic of Korea. The topics of this issue reflect those of the conference program. The scientific papers in the topical issue cover the fields of atomic and molecular structure, radiative transitions, scattering processes, data base development, and the applications of atomic and molecular data to plasma modeling. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.

  12. Low-energy scattering of excited helium atoms by rare gases

    International Nuclear Information System (INIS)

    Peach, G.

    1978-01-01

    The construction of semi-empirical model potentials for systems composed of helium in an excited state (Hestar) and a rare-gas atom (He or Ne) is described. The model of the atom-atom pair which has been adopted is one in which the excited electron is included explicitly, but the residual He + ion and the rare-gas atom are treated simply as cores which may be polarised. The results obtained are in satisfactory agreement with other calculations where they are available. (author)

  13. The rate coefficients for the processes of (n - n')-mixing in collisions of Rydberg atoms H*(n) with H(1s) atoms

    Energy Technology Data Exchange (ETDEWEB)

    Mihajlov, A A [Institute of Physics, PO Box 57, 11001 Belgrade (Serbia and Montenegro); Ignjatovic, Lj M [Institute of Physics, PO Box 57, 11001 Belgrade (Serbia and Montenegro); Djuric, Z [Silvaco Data Systems, Compass Point, St Ives PE27 5JL (United Kingdom); Ljepojevic, N N [Silvaco Data Systems, Compass Point, St Ives PE27 5JL (United Kingdom)

    2004-11-28

    This paper presents the results of semi-classical calculations of rate coefficients of (n - n')-mixing processes in collisions of Rydberg atoms H*(n) with H(1s) atoms. These processes have been modelled by the mechanism of the resonant energy exchange within the electron component of the H*(n) + H collisional system. The calculations of the rate coefficients, based on this model, were performed for the series of principal quantum numbers, n and n', and atomic, T{sub a}, and electronic, T{sub e}, temperatures. It was shown that these processes can be of significant influence on the populations of Rydberg atoms in weakly ionized plasmas (ionization degree {approx}<10{sup -4}), and therefore have to be included in appropriate models of such plasmas.

  14. The energy-deposition model. Electron loss of heavy ions in collisions with neutral atoms at low and intermediate energies

    International Nuclear Information System (INIS)

    Shevelko, V.P.; Litsarev, M.S.; Kato, D.; Tawara, H.

    2010-09-01

    Single- and multiple-electron loss processes in collisions of heavy many-electron ions (positive and negative) in collisions with neutral atoms at low and intermediate energies are considered using the energy-deposition model. The DEPOSIT computer code, created earlier to calculate electron-loss cross sections at high projectile energies, is extended for low and intermediate energies. A description of a new version of DEPOSIT code is given, and the limits of validity for collision velocity in the model are discussed. Calculated electron-loss cross sections for heavy ions and atoms (N + , Ar + , Xe + , U + , U 28+ , W, W + , Ge - , Au - ), colliding with neutral atoms (He, Ne, Ar, W) are compared with available experimental and theoretical data at energies E > 10 keV/u. It is found that in most cases the agreement between experimental data and the present model is within a factor of 2. Combining results obtained by the DEPOSIT code at low and intermediate energies with those by the LOSS-R code at high energies (relativistic Born approximation), recommended electron-loss cross sections in a wide range of collision energy are presented. (author)

  15. Atomic collisions related to atomic laser isotope separation

    International Nuclear Information System (INIS)

    Shibata, Takemasa

    1995-01-01

    Atomic collisions are important in various places in atomic vapor laser isotope separation (AVLIS). At a vaporization zone, many atomic collisions due to high density have influence on the atomic beam characteristics such as velocity distribution and metastable states' populations at a separation zone. In the separation zone, a symmetric charge transfer between the produced ions and the neutral atoms may degrade selectivity. We have measured atomic excitation temperatures of atomic beams and symmetric charge transfer cross sections for gadolinium and neodymium. Gadolinium and neodymium are both lanthanides. Nevertheless, results for gadolinium and neodymium are very different. The gadolinium atom has one 5d electron and neodymium atom has no 5d electron. It is considered that the differences are due to existence of 5d electron. (author)

  16. A model-free description of the experience of the Japanese atomic bomb survivors

    International Nuclear Information System (INIS)

    Zaider, M.; Brenner, D.J.

    1985-01-01

    The effects of low doses of radiation on human populations are primarily evaluated from the experience of the Japanese atomic bomb survivors. Most evaluations performed to date have in common: a) the use of a parametric model for estimating risks, and b) factorizing, in the model, the time post-exposure and dose dependencies. Since there is very little theoretical understanding of carcinogenesis the choice of any one model is arbitrary. Furthermore different models make risk predictions which might differ by factors as large as 100. The Japanese data base is analyzed here using non-parametric monotonic regression methods. These methods make use of only one assumption, namely that the effect is monotonically changing with its covariates (neutron and gamma dose, and time). With these mild restrictions, model-free risk predictions are made of the risks of being irradiated with indirectly ionizing radiation, whether singly or in combination

  17. Superradiators created atom by atom

    Science.gov (United States)

    Meschede, Dieter

    2018-02-01

    High radiation rates are usually associated with macroscopic lasers. Laser radiation is “coherent”—its amplitude and phase are well-defined—but its generation requires energy inputs to overcome loss. Excited atoms spontaneously emit in a random and incoherent fashion, and for N such atoms, the emission rate simply increases as N. However, if these atoms are in close proximity and coherently coupled by a radiation field, this microscopic ensemble acts as a single emitter whose emission rate increases as N2 and becomes “superradiant,” to use Dicke's terminology (1). On page 662 of this issue, Kim et al. (2) show the buildup of coherent light fields through collective emission from atomic radiators injected one by one into a resonator field. There is only one atom ever in the cavity, but the emission is still collective and superradiant. These results suggest another route toward thresholdless lasing.

  18. Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

    Science.gov (United States)

    Lu, Shih-I.

    2018-01-01

    We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

  19. Quantum Spin Lenses in Atomic Arrays

    Directory of Open Access Journals (Sweden)

    A. W. Glaetzle

    2017-09-01

    Full Text Available We propose and discuss quantum spin lenses, where quantum states of delocalized spin excitations in an atomic medium are focused in space in a coherent quantum process down to (essentially single atoms. These can be employed to create controlled interactions in a quantum light-matter interface, where photonic qubits stored in an atomic ensemble are mapped to a quantum register represented by single atoms. We propose Hamiltonians for quantum spin lenses as inhomogeneous spin models on lattices, which can be realized with Rydberg atoms in 1D, 2D, and 3D, and with strings of trapped ions. We discuss both linear and nonlinear quantum spin lenses: in a nonlinear lens, repulsive spin-spin interactions lead to focusing dynamics conditional to the number of spin excitations. This allows the mapping of quantum superpositions of delocalized spin excitations to superpositions of spatial spin patterns, which can be addressed by light fields and manipulated. Finally, we propose multifocal quantum spin lenses as a way to generate and distribute entanglement between distant atoms in an atomic lattice array.

  20. The Bohr-Sommerfeld atom theory. Sommerfeld's extension of Bohr's atomic model 1915/16; Die Bohr-Sommerfeldsche Atomtheorie. Sommerfelds Erweiterung des Bohrschen Atommodells 1915/16

    Energy Technology Data Exchange (ETDEWEB)

    Sommerfeld, Arnold

    2013-07-01

    In December 6th 1915 and January 8th 1916 Arnold Sommerfeld put the Bavarian Academy of Sciences two treatises in the amount of 75 printed pages before, by which he extended Bohr's atomic model from the year 1913 to the Bohr-Sommerfeld atom theory. In Sommerfeld's collected works only the publication submitted 1916 by Sommerfeld in the Annals of Physics about this is found.''My spectral lines are finally printed in the Academy to the impure. In the Annals they will appear in purer form'', so Sommerfeld has announced in this publication in February 10th 1916 to the editor of the Annals of Physics. From the science-historical view however for the extension of Bohr's atom theory just the Academy-treatises published before the purification process are of special interest. To the reproduction of these Academy-treatises an extensive physics-historical essay is prepended.

  1. New sources of cold atoms for atomic clocks

    International Nuclear Information System (INIS)

    Aucouturier, E.

    1997-01-01

    The purpose of this doctoral work is the realisation of new sources of cold cesium atoms that could be useful for the conception of a compact and high-performance atomic clock. It is based on experiences of atomic physics using light induced atomic manipulation. We present here the experiences of radiative cooling of atoms that have been realised at the Laboratoire de l'Horloge Atomique from 1993 to 1996. Firstly, we applied the techniques of radiative cooling and trapping of atoms in order to create a three-dimensional magneto-optical trap. For this first experience, we developed high quality laser sources, that were used for other experiments. We imagined a new configuration of trapping (two-dimensional magneto-optical trap) that was the basis for a cold atom source. This design gives the atoms a possibility to escape towards one particular direction. Then, we have extracted the atoms from this anisotropic trap in order to create a continuous beam of cold atoms. We have applied three methods of extraction. Firstly, the launching of atoms was performed by reducing the intensity of one of the cooling laser beams in the desired launching direction. Secondly, a frequency detuning between the two laser laser beams produced the launching of atoms by a so-called 'moving molasses'. The third method consisted in applying a static magnetic field that induced the launching of atoms in the direction of this magnetic field. At the same time, another research on cold atoms was initiated at the I.H.A. It consisted in cooling a large volume of atoms from a cell, using an isotropic light. This offers an interesting alternative to the traditional optical molasses. (author)

  2. Two atoms scattering at low and cold energies

    Indian Academy of Sciences (India)

    A modified static-exchange model is developed to study the collision of an atom with another atom. It includes the effect of long-range dipole–dipole van der Waals interaction between two atoms in addition to the exact effect of short-range force due to Coulomb exchange between two system electrons. Both these ...

  3. Exploring the anisotropic Kondo model in and out of equilibrium with alkaline-earth atoms

    Science.gov (United States)

    Kanász-Nagy, Márton; Ashida, Yuto; Shi, Tao; Moca, Cǎtǎlin Paşcu; Ikeda, Tatsuhiko N.; Fölling, Simon; Cirac, J. Ignacio; Zaránd, Gergely; Demler, Eugene A.

    2018-04-01

    We propose a scheme to realize the Kondo model with tunable anisotropy using alkaline-earth atoms in an optical lattice. The new feature of our setup is Floquet engineering of interactions using time-dependent Zeeman shifts, that can be realized either using state-dependent optical Stark shifts or magnetic fields. The properties of the resulting Kondo model strongly depend on the anisotropy of the ferromagnetic interactions. In particular, easy-plane couplings give rise to Kondo singlet formation even though microscopic interactions are all ferromagnetic. We discuss both equilibrium and dynamical properties of the system that can be measured with ultracold atoms, including the impurity spin susceptibility, the impurity spin relaxation rate, as well as the equilibrium and dynamical spin correlations between the impurity and the ferromagnetic bath atoms. We analyze the nonequilibrium time evolution of the system using a variational non-Gaussian approach, which allows us to explore coherent dynamics over both short and long timescales, as set by the bandwidth and the Kondo singlet formation, respectively. In the quench-type experiments, when the Kondo interaction is suddenly switched on, we find that real-time dynamics shows crossovers reminiscent of poor man's renormalization group flow used to describe equilibrium systems. For bare easy-plane ferromagnetic couplings, this allows us to follow the formation of the Kondo screening cloud as the dynamics crosses over from ferromagnetic to antiferromagnetic behavior. On the other side of the phase diagram, our scheme makes it possible to measure quantum corrections to the well-known Korringa law describing the temperature dependence of the impurity spin relaxation rate. Theoretical results discussed in our paper can be measured using currently available experimental techniques.

  4. Atomic bonding between metal and graphene

    KAUST Repository

    Wang, Hongtao

    2013-03-07

    To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

  5. On-line system for investigation of atomic structure

    International Nuclear Information System (INIS)

    Amus'ya, M.Ya.; Chernysheva, L.V.

    1983-01-01

    A description of the on-line ATOM system is presented that enables to investigate the structure of atomic electron shells and their interactions with different scattering particles-electrons, positronse photons, mesons - with the use of computerized numerical solutions. The problem is stated along with mathematical description of atomic properties including theoretical and numerical models for each investigated physical process. The ATOM system structure is considered. The Hartree-Fock method is used to determine the wave functions of the ground and excited atomic states. The programs are written in the ALGOL langauge. Different atomic characteristics were possible to be calculated for the first time with an accuracy exceeding an experimental one

  6. StatSTEM: An efficient approach for accurate and precise model-based quantification of atomic resolution electron microscopy images

    Energy Technology Data Exchange (ETDEWEB)

    De Backer, A.; Bos, K.H.W. van den [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Van den Broek, W. [AG Strukturforschung/Elektronenmikroskopie, Institut für Physik, Humboldt-Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Sijbers, J. [iMinds-Vision Lab, University of Antwerp, Universiteitsplein 1, 2610 Wilrijk (Belgium); Van Aert, S., E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

    2016-12-15

    An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, has been investigated. The highest attainable precision is reached even for low dose images. Furthermore, the advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. This is done for the estimation of the distance between two neighbouring columns as a function of their distance and for the estimation of the scattering cross-section which is compared to the integrated intensity from a Voronoi cell. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. - Highlights: • An efficient model-based method for quantitative electron microscopy is introduced. • Images are modelled as a superposition of 2D Gaussian peaks. • Overlap between neighbouring columns is taken into account. • Structure parameters can be obtained with the highest precision and accuracy. • StatSTEM, auser friendly program (GNU public license) is developed.

  7. Transition from LEDCOP to ATOMIC

    International Nuclear Information System (INIS)

    Magee, N.H.; Abdallah, J.; Colgan, J.; Hakel, P.; Kilcrease, D.P.; Mazevet, S.; Sherrill, M.E.; Fontes, C.J.; Zhang, H.

    2004-01-01

    This paper discusses the development of the ATOMIC code, a new low to mid Z opacity code, which will replace the current Los Alamos low Z opacity code LEDCOP. The ATOMIC code is based on the FINE code, long used by the Los Alamos group for spectral comparisons in local thermodynamic equilibrium (LTE) and for non-LTE calculations, both utilizing the extensive databases from the atomic physics suite of codes based on the work of R.D. Cowan. Many of the plasma physics packages in LEDCOP, such as line broadening and free-free absorption, are being transferred to the new ATOMIC code. A new equation of state (EOS) model is being developed to allow higher density calculations than were possible with either the FINE or LEDCOP codes. Extensive modernization for both ATOMIC and the atomic physics code suites, including conversion to Fortran 90 and parallelization, are underway to speed up the calculations and to allow the use of expanded databases for both the LTE opacity tables and the non-LTE calculations. Future plans for the code will be outlined, including considerations for new generation opacity tables.

  8. LEFT-WING ASYMPTOTICS OF THE IMPLIED VOLATILITY IN THE PRESENCE OF ATOMS

    OpenAIRE

    ARCHIL GULISASHVILI

    2015-01-01

    The paper considers the asymptotic behavior of the implied volatility in stochastic asset price models with atoms. In such models, the asset price distribution has a singular component at zero. Examples of models with atoms include the constant elasticity of variance (CEV) model, jump-to-default models, and stochastic models described by processes stopped at the first hitting time of zero. For models with atoms, the behavior of the implied volatility at large strikes is similar to that in mod...

  9. Atom interferometry with trapped Bose-Einstein condensates: impact of atom-atom interactions

    International Nuclear Information System (INIS)

    Grond, Julian; Hohenester, Ulrich; Mazets, Igor; Schmiedmayer, Joerg

    2010-01-01

    Interferometry with ultracold atoms promises the possibility of ultraprecise and ultrasensitive measurements in many fields of physics, and is the basis of our most precise atomic clocks. Key to a high sensitivity is the possibility to achieve long measurement times and precise readout. Ultracold atoms can be precisely manipulated at the quantum level and can be held for very long times in traps; they would therefore be an ideal setting for interferometry. In this paper, we discuss how the nonlinearities from atom-atom interactions, on the one hand, allow us to efficiently produce squeezed states for enhanced readout and, on the other hand, result in phase diffusion that limits the phase accumulation time. We find that low-dimensional geometries are favorable, with two-dimensional (2D) settings giving the smallest contribution of phase diffusion caused by atom-atom interactions. Even for time sequences generated by optimal control, the achievable minimal detectable interaction energy ΔE min is of the order of 10 -4 μ, where μ is the chemical potential of the Bose-Einstein condensate (BEC) in the trap. From these we have to conclude that for more precise measurements with atom interferometers, more sophisticated strategies, or turning off the interaction-induced dephasing during the phase accumulation stage, will be necessary.

  10. Fast atom diffraction for grazing scattering of Ne atoms from a LiF(0 0 1) surface

    International Nuclear Information System (INIS)

    Gravielle, M.S.; Schueller, A.; Winter, H.; Miraglia, J.E.

    2011-01-01

    Angular distributions of fast Ne atoms after grazing collisions with a LiF(0 0 1) surface under axial surface channeling conditions are experimentally and theoretically studied. We use the surface eikonal approximation to describe the quantum interference of scattered projectiles, while the atom-surface interaction is represented by means of a pairwise additive potential, including the polarization of the projectile atom. Experimental data serve as a benchmark to investigate the performance of the proposed potential model, analyzing the role played by the projectile polarization.

  11. Fast atom diffraction for grazing scattering of Ne atoms from a LiF(0 0 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Gravielle, M.S., E-mail: msilvia@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28 C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Schueller, A.; Winter, H. [Institut fuer Physik, Humboldt Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin-Adlershof (Germany); Miraglia, J.E. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28 C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina)

    2011-06-01

    Angular distributions of fast Ne atoms after grazing collisions with a LiF(0 0 1) surface under axial surface channeling conditions are experimentally and theoretically studied. We use the surface eikonal approximation to describe the quantum interference of scattered projectiles, while the atom-surface interaction is represented by means of a pairwise additive potential, including the polarization of the projectile atom. Experimental data serve as a benchmark to investigate the performance of the proposed potential model, analyzing the role played by the projectile polarization.

  12. Analysis of Fuel Injection and Atomization of a Hybrid Air-Blast Atomizer.

    Science.gov (United States)

    Ma, Peter; Esclape, Lucas; Buschhagen, Timo; Naik, Sameer; Gore, Jay; Lucht, Robert; Ihme, Matthias

    2015-11-01

    Fuel injection and atomization are of direct importance to the design of injector systems in aviation gas turbine engines. Primary and secondary breakup processes have significant influence on the drop-size distribution, fuel deposition, and flame stabilization, thereby directly affecting fuel conversion, combustion stability, and emission formation. The lack of predictive modeling capabilities for the reliable characterization of primary and secondary breakup mechanisms is still one of the main issues in improving injector systems. In this study, an unstructured Volume-of-Fluid method was used in conjunction with a Lagrangian-spray framework to conduct high-fidelity simulations of the breakup and atomization processes in a realistic gas turbine hybrid air blast atomizer. Results for injection with JP-8 aviation fuel are presented and compared to available experimental data. Financial support through the FAA National Jet Fuel Combustion Program is gratefully acknowledged.

  13. Atomic squeezed states on an atom-chip

    International Nuclear Information System (INIS)

    Maussang, Kenneth

    2010-01-01

    In this thesis, we describe the construction of an experiment, allowing to produce 87 Rb Bose-Einstein condensates on an atom chip, and then split them in a double well potential. An accurate imaging system has been developed, in order to be able to measure the absolute value of the populations of the double well within a very low noise level, almost limited by the optical shot noise. We measure atom number statistics after splitting, and directly observe number squeezed states, down to -4.9 dB at low temperatures, compared to a classical gas, of independent particles. The dependence in temperature of fluctuations has been also studied. For a thermal gas, Poissonian fluctuations are given by the probability distribution of the macroscopic configurations with a given atom number difference. In the degenerate regime, the entropy effect which favors small number differences vanishes, leading to super-Poissonian fluctuations, to more than +3.8 dB close to transition temperature. At low temperatures, the interaction energy cost associated with number fluctuations exceeds the available thermal energy, leading to sub-Poissonian fluctuations. Those two behaviours have been theoretically explained, both with a simple analytical model and a numerical one. We also measured the evolution of the relative phase between the two clouds, and its collapse due to interactions, allowing us to claim that this splitter is a coherent one. (author)

  14. Code ATOM for calculation of atomic characteristics

    International Nuclear Information System (INIS)

    Vainshtein, L.A.

    1990-01-01

    In applying atomic physics to problems of plasma diagnostics, it is necessary to determine some atomic characteristics, including energies and transition probabilities, for very many atoms and ions. Development of general codes for calculation of many types of atomic characteristics has been based on general but comparatively simple approximate methods. The program ATOM represents an attempt at effective use of such a general code. This report gives a brief description of the methods used, and the possibilities of and limitations to the code are discussed. Characteristics of the following processes can be calculated by ATOM: radiative transitions between discrete levels, radiative ionization and recombination, collisional excitation and ionization by electron impact, collisional excitation and ionization by point heavy particle (Born approximation only), dielectronic recombination, and autoionization. ATOM explores Born (for z=1) or Coulomb-Born (for z>1) approximations. In both cases exchange and normalization can be included. (N.K.)

  15. The complete treatment of the time evolution in the case of a discretized atom-field interaction model

    International Nuclear Information System (INIS)

    Seke, J.; Adam, G.; Soldatov, A.V.; Bogolubov, N.N.

    2002-01-01

    Full text: The dynamics of a discretized atom-field interaction model with a physically relevant form factor is analyzed. It is shown that after some short time interval only a small fraction of eigenvalues and eigenstates (belonging to the close vicinity of the excited atomic state energy E=ω 0 /2) contributes to the nondecay probability amplitudes in the long-time regime, whereas the contribution of all other eigenstates and eigenvalues is negligible. Nevertheless, to describe correctly the non-Markovian dynamics in the short-time regime the contribution of all eigenstates and eigenvalues must be taken into account. (author)

  16. Nonlinear spectroscopy of the Rydberg atoms

    International Nuclear Information System (INIS)

    Delone, N.B.; Krajnov, V.P.; Shepelyanskij, D.L.

    1984-01-01

    The results of investigation into perturbation of Rydberg states (RS) of atoms in an outer alternating field (OAF) are discussed. Both highly excited states of hydrogen atom at the energy Esub(n)=-1/2n -2 (n>>1 - basic quantum number) and excited states of compound atoms with energy Esub(nl)=-1/2(n*) -2 where n*=n-delta sub(e)-effective basic quantum number, delta sub(e)-quantum defect, are implied by RS. Perturbation of atomic state in the OAF is determined not only by field strength E, but by its frequency ω as well. During OAF inclusion the initial state Esub(lambda) transits to quasienergetic at the energy Esub(lambda)(E)+-kω, where K=0, +-1, +-2, .... Solutions of the problem of quasienergetic level population is obtained only for some simple particular cases. A simple case, when a real multilevel atom is replaced by a model system comprising one bound electron state with the basic quantum number n-model of the insulated level (MIL) is considered. Conditions of MIL applicability are discussed. Estimation of critical OAF strength at which MIL approximation becomes faulty are discussed. It is stated that any consideration of RS perturbation in OAF claiming to exceeding MIL frames should comprise consideration of ionization processes. If one keeps to the frames of OAF; the strength of which is lower than the determined critical values then MIL is true and use of this model permits to correctly describe the main features of RS perturbation in an alternating field

  17. Evaluation of Alternative Atomistic Models for the Incipient Growth of ZnO by Atomic Layer Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Manh-Hung; Tian, Liang; Chaker, Ahmad; Skopin, Evgenii; Cantelli, Valentina; Ouled, Toufik; Boichot, Raphaël; Crisci, Alexandre; Lay, Sabine; Richard, Marie-Ingrid; Thomas, Olivier; Deschanvres, Jean-Luc; Renevier, Hubert; Fong, Dillon; Ciatto, Gianluca

    2017-03-20

    ZnO thin films are interesting for applications in several technological fields, including optoelectronics and renewable energies. Nanodevice applications require controlled synthesis of ZnO structures at nanometer scale, which can be achieved via atomic layer deposition (ALD). However, the mechanisms governing the initial stages of ALD had not been addressed until very recently. Investigations into the initial nucleation and growth as well as the atomic structure of the heterointerface are crucial to optimize the ALD process and understand the structure-property relationships for ZnO. We have used a complementary suite of in situ synchrotron x-ray techniques to investigate both the structural and chemical evolution during ZnO growth by ALD on two different substrates, i.e., SiO2 and Al2O3, which led us to formulate an atomistic model of the incipient growth of ZnO. The model relies on the formation of nanoscale islands of different size and aspect ratio and consequent disorder induced in the Zn neighbors' distribution. However, endorsement of our model requires testing and discussion of possible alternative models which could account for the experimental results. In this work, we review, test, and rule out several alternative models; the results confirm our view of the atomistic mechanisms at play, which influence the overall microstructure and resulting properties of the final thin film.

  18. Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

    Science.gov (United States)

    Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

    1986-01-01

    The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

  19. Effect of atomic disorder on the magnetic phase separation

    Science.gov (United States)

    Groshev, A. G.; Arzhnikov, A. K.

    2018-05-01

    The effect of disorder on the magnetic phase separation between the antiferromagnetic and incommensurate helical and phases is investigated. The study is based on the quasi-two-dimensional single-band Hubbard model in the presence of atomic disorder (the Anderson–Hubbard model). A model of binary alloy disorder is considered, in which the disorder is determined by the difference in energy between the host and impurity atomic levels at a fixed impurity concentration. The problem is solved within the theory of functional integration in static approximation. Magnetic phase diagrams are obtained as functions of the temperature, the number of electrons and impurity concentration with allowance for phase separation. It is shown that for the model parameters chosen, the disorder caused by impurities whose atomic-level energy is greater than that of the host atomic levels, leads to qualitative changes in the phase diagram of the impurity-free system. In the opposite case, only quantitative changes occur. The peculiarities of the effect of disorder on the phase separation regions of the quasi-two-dimensional Hubbard model are discussed.

  20. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  1. QSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis

    Energy Technology Data Exchange (ETDEWEB)

    Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India); Das, Rudra Narayan [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India)

    2010-11-15

    Aldehydes are a toxic class of chemicals causing severe health hazards. In this background, quantitative structure-toxicity relationship (QSTR) models have been developed in the present study using Extended Topochemical Atom (ETA) indices for a large group of 77 aromatic aldehydes for their acute toxicity against the protozoan ciliate Tetrahymena pyriformis. The ETA models have been compared with those developed using various non-ETA topological indices. Attempt was also made to include the n-octanol/water partition coefficient (log K{sub o/w}) as an additional descriptor considering the importance of hydrophobicity in toxicity prediction. Thirty different models were developed using different chemometric tools. All the models have been validated using internal validation and external validation techniques. The statistical quality of the ETA models was found to be comparable to that of the non-ETA models. The ETA models have shown the important effects of steric bulk, lipophilicity, presence of electronegative atom containing substituents and functionality of the aldehydic oxygen to the toxicity of the aldehydes. The best ETA model (without using log K{sub o/w}) shows encouraging statistical quality (Q{sub int}{sup 2}=0.709,Q{sub ext}{sup 2}=0.744). It is interesting to note that some of the topological models reported here are better in statistical quality than previously reported models using quantum chemical descriptors.

  2. Theoretical Calculations of Atomic Data for Spectroscopy

    Science.gov (United States)

    Bautista, Manuel A.

    2000-01-01

    Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of various levels of accuracy. This paper presents a review of these theoretical methods to help non-experts in atomic physics to better understand the qualities and limitations of various data sources and assess how reliable are spectral models based on those data.

  3. Indentation analysis of nano-particle using nano-contact mechanics models during nano-manipulation based on atomic force microscopy

    International Nuclear Information System (INIS)

    Daeinabi, Khadijeh; Korayem, Moharam Habibnejad

    2011-01-01

    Atomic force microscopy is applied to measure intermolecular forces and mechanical properties of materials, nano-particle manipulation, surface scanning and imaging with atomic accuracy in the nano-world. During nano-manipulation process, contact forces cause indentation in contact area between nano-particle and tip/substrate which is considerable at nano-scale and affects the nano-manipulation process. Several nano-contact mechanics models such as Hertz, Derjaguin–Muller–Toporov (DMT), Johnson–Kendall–Roberts–Sperling (JKRS), Burnham–Colton–Pollock (BCP), Maugis–Dugdale (MD), Carpick–Ogletree–Salmeron (COS), Pietrement–Troyon (PT), and Sun et al. have been applied as the continuum mechanics approaches at nano-scale. In this article, indentation depth and contact radius between tip and substrate with nano-particle for both spherical and conical tip shape during nano-manipulation process are analyzed and compared by applying theoretical, semiempirical, and empirical nano-contact mechanics models. The effects of adhesion force, as the main contrast point in different nano-contact mechanics models, on nano-manipulation analysis is investigated for different contact radius, and the critical point is discussed for mentioned models.

  4. Neutral atom traps of radioactives

    International Nuclear Information System (INIS)

    Behr, J.A.

    2003-01-01

    Neutral atoms trapped with modern laser cooling techniques offer the promise of improving several broad classes of experiments with radioactive isotopes. In nuclear β decay, neutrino spectroscopy from beta-recoil coincidences, along with highly polarized samples, enable experiments to search for non-Standard Model interactions, test whether parity symmetry is maximally violated, and search for new sources of time reversal violation. Ongoing efforts at TRIUMF, Los Alamos and Berkeley will be highlighted. The traps also offer bright sources for Doppler-free spectroscopy, particularly in high-Z atoms where precision measurements could measure the strength of weak neutral nucleon-nucleon and electron-nucleon interactions. Physics with francium atoms has been vigorously pursued at Stony Brook. Several facilities plan work with radioactive atom traps; concrete plans and efforts at KVI Groningen and Legnaro will be among those summarized. Contributions to the multidisciplinary field of trace analysis will be left up to other presenters

  5. Neutral atom traps of radioactives

    CERN Document Server

    Behr, J A

    2003-01-01

    Neutral atoms trapped with modern laser cooling techniques offer the promise of improving several broad classes of experiments with radioactive isotopes. In nuclear beta decay, neutrino spectroscopy from beta-recoil coincidences, along with highly polarized samples, enable experiments to search for non-Standard Model interactions, test whether parity symmetry is maximally violated, and search for new sources of time reversal violation. Ongoing efforts at TRIUMF, Los Alamos and Berkeley will be highlighted. The traps also offer bright sources for Doppler-free spectroscopy, particularly in high-Z atoms where precision measurements could measure the strength of weak neutral nucleon-nucleon and electron-nucleon interactions. Physics with francium atoms has been vigorously pursued at Stony Brook. Several facilities plan work with radioactive atom traps; concrete plans and efforts at KVI Groningen and Legnaro will be among those summarized. Contributions to the multidisciplinary field of trace analysis will be left...

  6. Angular momentum branching ratios for electron-induced ionization: Atomic and model calculations

    International Nuclear Information System (INIS)

    Mehl, M.J.; Einstein, T.L.

    1987-01-01

    We present calculations of the matrix elements for electron-induced ionization of core electrons of atoms. We use both self-consistent atomic potentials for accuracy and model potentials to gain physical insight. We pay particular attention to the angular momentum distribution of the two final-state electrons, especially when one of them lies near what would be the Fermi energy in a solid (i.e., as in an absorption fine-structure experiment). For nodeless core wave functions, in the dominant channel both final-state electrons have angular momentum one greater than that of the initial core state. For sufficiently deeply bound states, this first approximate selection rule holds until the incident electron energy exceeds the ionization threshold by at least 500 eV, i.e., over the experimentally relevant range. It is also possible to determine the angular momentum distribution of the final-state electron. The EXAFS-like electron tends to have angular momentum one greater than that of the initial core state, even in some cases where the first approximate selection rule does not hold. (EXAFS is extended x-ray-absorption fine structure.) The strongest trend is that the dipole component in a partial-wave expansion of the Coulomb interaction dominates the matrix element. In these studies, careful treatment of not just the core state but also the unbound states is crucial; we show that the conventional orthogonalized plane-wave approximation is inadequate, giving incorrect ordering of the channels. For model potentials with an adjustable screening length, low-lying bound resonances are found to play an important role

  7. Changes in atomic populations due to edge plasma fluctuations

    Energy Technology Data Exchange (ETDEWEB)

    Hammami, R., E-mail: ramzi.hammami@univ-provence.fr [PIIM, Aix-Marseille Université and CNRS, centre Saint Jérôme, Marseille 13397 (France); Capes, H. [PIIM, Aix-Marseille Université and CNRS, centre Saint Jérôme, Marseille 13397 (France); Catoire, F. [CELIA, Université de Bordeaux 1 and CNRS, Domaine du Haut Carré, Talence 33405 (France); Godbert-Mouret, L.; Koubiti, M.; Marandet, Y.; Mekkaoui, A.; Rosato, J.; Stamm, R. [PIIM, Aix-Marseille Université and CNRS, centre Saint Jérôme, Marseille 13397 (France)

    2013-07-15

    The population balance of atoms or ions in an edge plasma is calculated in the presence of fluctuating density or temperature. We have used a stochastic model taking advantage of the knowledge of the plasma parameter statistical properties, and assuming a stepwise constant stochastic process for the fluctuating variable. The model is applied to simplified atomic systems such as three level hydrogen atoms or the ionization balance of carbon affected by electronic temperature or density fluctuations obeying a gamma PDF, and an exponential waiting time distribution.

  8. On the chemistry of the lightest exotic atoms

    International Nuclear Information System (INIS)

    Horvath, D.

    1980-01-01

    The chemical aspects of formation of three hydrogen-like exotic atoms, positronium, muonium and pionic hydrogen are discussed. For positronium two formation mechanisms, the Ore model with hot-atom reactions, and the spur reaction model are set against experimental observations in solutions. The use of pionic hydrogen atoms in obtaining information on the bond properties of hydrogen is illustrated by recent experiments performed in JINR. The use of negative pions in chemistry is demonstrated by electronic structure investigations performed in Dubna. The probability W that in a chemical system containing bound hydrogen atoms a stopped negative pion is captured by a proton reflects the bond properties of hydrogen. Recent results haVe shown that the hydrogen bond formation in liquid water and the coordination of water molecules in aquacomplexes lead to significant decreases in probability W for water. A comparison of the chemical uses of the exotic atoms shows that positronium and muonium inform us on intermolecular level probing a small environment of a few molecules while the pionic hydrogen atoms deliver information on the chemical bond of hydrogen, i.e. on intramolecular level

  9. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  10. Materials selection for long life in LEO: a critical evaluation of atomic oxygen testing with thermal atom systems

    International Nuclear Information System (INIS)

    Koontz, S.L.; Kuminecz, J.; Leger, L.; Nordine, P.

    1988-01-01

    The use of thermal atom test methods as a materials selection and screening technique for low-Earth orbit (LEO) spacecraft is critically evaluated. The chemistry and physics of thermal atom environments are compared with the LEO environment. The relative reactivities of a number of materials determined to be in thermal atom environments are compared to those observed in LEO and in high quality LEO simulations. Reaction efficiencies measured in a new type of thermal atom apparatus are one-hundredth to one-thousandth those observed in LEO, and many materials showing nearly identical reactivities in LEO show relative reactivities differing by as much as a factor of 8 in thermal atom systems. A simple phenomenological kinetic model for the reaction of oxygen atoms with organic materials can be used to explain the differences in reactivity in different environments. Certain specific thermal test environments can be used as reliable materials screening tools. Using thermal atom methods to predict material lifetime in LEO requires direct calibration of the method against LEO data or high quality simulation data for each material

  11. Spin polarized atom traps and fundamental symmetries

    International Nuclear Information System (INIS)

    Haeusser, O.

    1994-10-01

    Plans are described to couple a neutral atom trap to an upgraded version of TRIUMF's TISOL on-line mass separator. The unique properties of trapped and cooled atoms promise improvements of some symmetry tests of the Standard Model of the electroweak and strong interactions. (author). 33 refs., 3 figs

  12. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    International Nuclear Information System (INIS)

    Levashov, V. A.

    2016-01-01

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ 1 ≥ λ 2 ≥ λ 3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ 2 /λ 1 ) and (λ 3 /λ 2 ) are essentially identical to each other in the liquids state. We also found that λ 2 tends to be equal to the geometric average of λ 1 and λ 3 . In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

  13. Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

    Energy Technology Data Exchange (ETDEWEB)

    Levashov, V. A. [Technological Design Institute of Scientific Instrument Engineering, Novosibirsk 630058 (Russian Federation)

    2016-03-07

    It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

  14. Directed Atom-by-Atom Assembly of Dopants in Silicon.

    Science.gov (United States)

    Hudak, Bethany M; Song, Jiaming; Sims, Hunter; Troparevsky, M Claudia; Humble, Travis S; Pantelides, Sokrates T; Snijders, Paul C; Lupini, Andrew R

    2018-05-17

    The ability to controllably position single atoms inside materials is key for the ultimate fabrication of devices with functionalities governed by atomic-scale properties. Single bismuth dopant atoms in silicon provide an ideal case study in view of proposals for single-dopant quantum bits. However, bismuth is the least soluble pnictogen in silicon, meaning that the dopant atoms tend to migrate out of position during sample growth. Here, we demonstrate epitaxial growth of thin silicon films doped with bismuth. We use atomic-resolution aberration-corrected imaging to view the as-grown dopant distribution and then to controllably position single dopants inside the film. Atomic-scale quantum-mechanical calculations corroborate the experimental findings. These results indicate that the scanning transmission electron microscope is of particular interest for assembling functional materials atom-by-atom because it offers both real-time monitoring and atom manipulation. We envision electron-beam manipulation of atoms inside materials as an achievable route to controllable assembly of structures of individual dopants.

  15. Atomic weight versus atomic mass controversy

    International Nuclear Information System (INIS)

    Holden, N.E.

    1985-01-01

    A problem for the Atomic Weights Commission for the past decade has been the controversial battle over the names ''atomic weight'' and ''atomic mass''. The Commission has considered the arguments on both sides over the years and it appears that this meeting will see more of the same discussion taking place. In this paper, I review the situation and offer some alternatives

  16. Detection of atomic and molecular hydrogen in post-discharge by resonant multi-photo-ionisation. Determination of absolute atomic densities

    International Nuclear Information System (INIS)

    Persuy, Philippe

    1990-01-01

    Within the frame of studies on devices for physical vapour deposition, and on phenomena leading to these depositions, this research thesis reports the development of a laser-diagnosis based on the phenomenon of resonant multi-photo-ionisation, and an attempt to obtain from it values of the absolute concentration of atomic hydrogen. After some recalls on the diversity of multi-photon phenomena, their theoretical and experimental evolutions, and on the particular role of hydrogen, the author reports experiments performed at 307.7 and 364.7 nm which respectively addressed the post-discharge detection of molecular hydrogen and of atomic hydrogen. A model is presented which addresses the interaction volume, and results of experiments of atom multi-photo-ionisation are reported. One of the results of this model is an assessment of the cross-section of the excitation with three photons of the hydrogen atom. This result is then used to determine the absolute density of atoms in fundamental state for different discharge conditions. Finally, the author presents the calculation software and some curve examples displaying the evolution of the number of ions and of excited states within the interaction volume [fr

  17. Atom pictures. Iconography of the atom in science and public of the 20th century

    International Nuclear Information System (INIS)

    Hennig, Jochen; Bigg, Charlotte

    2009-01-01

    The 20th century can be described as century of the atom. From the development of molecular models until nanotechnology, from Becquerel's discovery of the radioactivity until the reactor accident in Chernobyl was and remains the atom subject of the research as well as of the discussion in culture and politics. Thereby the concept and the imagination of the ''atom'' have been subjected to manifold changes, which were essentially generated by pictures. The volume summarizes famous as well as less famous pictures from laboratories, exhibitions, publications, and films. It gives both a contribution to the history of science and culture and a summarizing of different disciplinary approaches to the circulation of pictures between science and public

  18. Investigations in atomic physics by heavy ion projectiles

    International Nuclear Information System (INIS)

    Berenyi, D.

    1983-01-01

    Investigations in atomic physics by high-energy heavy ions are discussed. The main attention is paid to collision mechanisms (direct Coulomb interaction, quasi-molecular collision mechanism and other models) and the structure of highly ionized and excited atoms. Some problems of fundamental issues (Lamb shift of H-like heavy ions, the superheavy quasi-atoms and the position production in supercritical fields) are conside-- red in detail

  19. Collisional destruction of fast hydrogen Rydberg atoms

    International Nuclear Information System (INIS)

    King, M.R.

    1984-01-01

    A new modulated electric field technique was developed to study Rydberg atom destruction processes in a fast beam. The process of destruction of a band of Rydberg atom destruction of a band of Rydberg atoms through the combined processes of ionization, excitation, and deexcitation was studied for collisions with gas targets. Rydberg atoms of hydrogen were formed by electron capture, and detected by field ionization. The modulated field technique described proved to be an effective technique for producing a large signal for accurate cross section measurements. The independent particle model for Rydberg atom destruction processes was found to hold well for collisions with molecular nitrogen, argon, and carbon dioxide. The resonances in the cross sections for the free electron scattering with these targets were found to also occur in Rydberg destruction. Suggestions for future investigations of Rydberg atom collision processes in the fast beam regime are given

  20. Economic consequences of the Swiss 'Strom ohne Atom' and 'Moratorium Plus' popular initiatives - Analysis using a balanced model

    International Nuclear Information System (INIS)

    Mueller, A.; Wickart, M.; Van Nieuwkoop, R.

    2001-01-01

    This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Strom ohne Atom' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratorium Plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects

  1. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  2. Angular momentum coupling in atom-atom collisions

    International Nuclear Information System (INIS)

    Grosser, J.

    1986-01-01

    The coupling between the electronic angular momentum and the rotating atom-atom axis in the initial or the final phase of an atom-atom collision is discussed, making use of the concepts of radial and rotational (Coriolis) coupling between different molecular states. The description is based on a limited number of well-understood approximations, and it allows an illustrative geometric representation of the transition from the body fixed to the space fixed motion of the electrons. (orig.)

  3. Van der Waals dispersion energy between atoms and nanoparticles

    International Nuclear Information System (INIS)

    Boustimi, M; Loulou, M; Natto, S; Belafhal, A; Baudon, J

    2017-01-01

    In this work, we focus on the atom-surface interaction where the geometry of the surface is highly symmetric (i.e. sphere, cylinder and plane) and the atom is in ground state. We first present the main features of our model, based on the susceptibility tensors of the two partners in interaction, to determine a general expression of the dispersive energy of van der Waals interaction. Some results are given as applications of this model which addresses recent nanophysical problems, for example, when atoms are in the vicinity of metallic nanoshells, nanospheres or nanowires. (paper)

  4. Theoretical aspects of the stabilization of atomic hydrogen

    International Nuclear Information System (INIS)

    Eijnde, J.P.H.W. van den.

    1984-01-01

    This thesis describes a theoretical study of processes leading to recombination of hydrogen atoms into molecular form. A relaxation process, due to the transition among the lowest two hyperfine levels of atomic hydrogen, turns out to be of fundamental importance for the recombination rate. Models have been formulated to calculate the relaxation rate by means of quantum mechanical scattering theory. For processes in the bulk of the gas the results of an almost exact coupled-channels calculation have been compared with approximate models. In these models first-order approximations are applied, as well as approximations connected with the large distance of closest approach of the colliding hydrogen atoms. The assumptions turned out to be correct to the promille level, except for the so-called high-temperature limit. (Auth.)

  5. Machine Learning Estimation of Atom Condensed Fukui Functions.

    Science.gov (United States)

    Zhang, Qingyou; Zheng, Fangfang; Zhao, Tanfeng; Qu, Xiaohui; Aires-de-Sousa, João

    2016-02-01

    To enable the fast estimation of atom condensed Fukui functions, machine learning algorithms were trained with databases of DFT pre-calculated values for ca. 23,000 atoms in organic molecules. The problem was approached as the ranking of atom types with the Bradley-Terry (BT) model, and as the regression of the Fukui function. Random Forests (RF) were trained to predict the condensed Fukui function, to rank atoms in a molecule, and to classify atoms as high/low Fukui function. Atomic descriptors were based on counts of atom types in spheres around the kernel atom. The BT coefficients assigned to atom types enabled the identification (93-94 % accuracy) of the atom with the highest Fukui function in pairs of atoms in the same molecule with differences ≥0.1. In whole molecules, the atom with the top Fukui function could be recognized in ca. 50 % of the cases and, on the average, about 3 of the top 4 atoms could be recognized in a shortlist of 4. Regression RF yielded predictions for test sets with R(2) =0.68-0.69, improving the ability of BT coefficients to rank atoms in a molecule. Atom classification (as high/low Fukui function) was obtained with RF with sensitivity of 55-61 % and specificity of 94-95 %. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Mid-latitude empirical model of the height distribution of atomic oxygen in the MLT region for different solar and geophysical conditions

    Science.gov (United States)

    Semenov, A.; Shefov, N.; Fadel, Kh.

    The model of altitude distributions of atomic oxygen in the region of the mesopause and lower thermosphere (MLT) is constructed on the basis of empirical models of variations of the intensities, temperatures and altitudes of maximum of the layers of the emissions of atomic oxygen at 557.7 nm, hydroxyl and Atmospheric system of molecular oxygen. An altitude concentration distribution of neutral components is determined on the basis of systematization of the long-term data of temperature of the middle atmosphere from rocket, nightglow and ionospheric measurements at heights of 30-110 km in middle latitudes. They include dependence on a season, solar activity and a long-term trend. Examples of results of calculation for different months of year for conditions of the lower and higher solar activity are presented. With increasing of solar activity, the height of a layer of a maximum of atomic oxygen becomes lower, and the thickness of the layer increases. There is a high correlation between characteristics of a layer of atomic oxygen and a maximum of temperature at heights of the mesopause and lower thermosphere. This work is supported by grant of ISTC No. 2274.

  7. Current ideas on ion-atom collisions

    International Nuclear Information System (INIS)

    Hansteen, J.M.

    1975-09-01

    A survey is given of recent developments in the understanding of ion-atom collisions, with particular emphasis on processes leading to ion-induced X-rays. The inner-shell Coulomb ionization phenomena are discussed at some length, with stress on the near-quantitative picture that appears to emerge from simple-minded models. The phenomenon of Pauli excitations and the formation of quasi-molecules leading to united atom phenomena are qualitatively reviewed together with a brief mention of target recoil effects and electron capture processes. Selected background phenomena of importance in interpreting experiments are touched upon, such as various types of bremsstrahlung production. Implications of the recently-discovered interplay between Coulomb-induced processes and united atom phenomena are especially mentioned. It is suggested that this branch of collision physics is now (1975) reaching a point where new notions and more advanced and unifying models are greatly needed. (auth)

  8. Dependence of the Casimir-Polder interaction between an atom and a cavity wall on atomic and material properties

    International Nuclear Information System (INIS)

    Mostepanenko, V M; Babb, J F; Caride, A O; Klimchitskaya, G L; Zanette, S I

    2006-01-01

    The Casimir-Polder and van der Waals interactions between an atom and a flat cavity wall are investigated under the influence of real conditions including the dynamic polarizability of the atom, actual conductivity of the wall material and nonzero temperature of the wall. The cases of different atoms near metal and dielectric walls are considered. It is shown that to obtain accurate results for the atom-wall interaction at short separations, one should use the complete tabulated optical data for the complex refractive index of the wall material and the accurate dynamic polarizability of an atom. At relatively large separations in the case of a metal wall, one may use the plasma model dielectric function to describe the dielectric properties of the wall material. The obtained results are important for the theoretical interpretation of experiments on quantum reflection and Bose-Einstein condensation

  9. Quantum Computation by Optically Coupled Steady Atoms/Quantum-Dots Inside a Quantum Cavity

    Science.gov (United States)

    Pradhan, P.; Wang, K. L.; Roychowdhury, V. P.; Anantram, M. P.; Mor, T.; Saini, Subhash (Technical Monitor)

    1999-01-01

    We present a model for quantum computation using $n$ steady 3-level atoms kept inside a quantum cavity, or using $n$ quantum-dots (QDs) kept inside a quantum cavity. In this model one external laser is pointed towards all the atoms/QDs, and $n$ pairs of electrodes are addressing the atoms/QDs, so that each atom is addressed by one pair. The energy levels of each atom/QD are controlled by an external Stark field given to the atom/QD by its external pair of electrodes. Transition between two energy levels of an individual atom/ QD are controlled by the voltage on its electrodes, and by the external laser. Interactions between two atoms/ QDs are performed with the additional help of the cavity mode (using on-resonance condition). Laser frequency, cavity frequency, and energy levels are far off-resonance most of the time, and they are brought to the resonance (using the Stark effect) only at the time of operations. Steps for a controlled-NOT gate between any two atoms/QDs have been described for this model. Our model demands some challenging technological efforts, such as manufacturing single-electron QDs inside a cavity. However, it promises big advantages over other existing models which are currently implemented, and might enable a much easier scale-up, to compute with many more qubits.

  10. Atom interferometry with lithium atoms: theoretical analysis and design of an interferometer, applications; Interferometrie atomique avec l'atome de lithium: analyse theorique et construction d'un interferometre, applications

    Energy Technology Data Exchange (ETDEWEB)

    Champenois, C

    1999-12-01

    This thesis is devoted to studies which prepared the construction of an atom Mach-Zehnder interferometer. In such an interferometer, the propagating waves are spatially separated, and the internal state of the atom is not modified. The beam-splitters are diffraction gratings, consisting of standing optical waves near-resonant with an atomic transition. We use the Bloch functions to define the atom wave inside the standing wave grating and thus explain the diffraction process in different cases. We developed a nearly all-analytical model for the propagation of an atom wave inside a Mach-Zehnder interferometer. The contrast of the signal is studied for many cases: phase or amplitude gratings, effects of extra paths, effects of the main mismatches, monochromatic or lightly polychromatic sources. Finally, we discuss three interferometric measurements we think very interesting. The first, the index of refraction of gas for atomic waves, is studied in detail, with numerical simulations. The other measures we propose deal with the electrical properties of lithium. We discuss the ultimate limit for the measure of the static electric polarizability of lithium by atomic interferometry. Then, we discuss how one could measure the possible charge of the lithium atom. We conclude that an optically cooled and collimated atom beam would improve precision. (author)

  11. Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

    International Nuclear Information System (INIS)

    Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

    2006-01-01

    For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zero and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters

  12. Simulations of atomic-scale sliding friction

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Stoltze, Per

    1996-01-01

    Simulation studies of atomic-scale sliding friction have been performed for a number of tip-surface and surface-surface contacts consisting of copper atoms. Both geometrically very simple tip-surface structures and more realistic interface necks formed by simulated annealing have been studied....... Kinetic friction is observed to be caused by atomic-scale Stick and slip which occurs by nucleation and subsequent motion of dislocations preferably between close-packed {111} planes. Stick and slip seems ro occur in different situations. For single crystalline contacts without grain boundaries...... pinning of atoms near the boundary of the interface and is therefore more easily observed for smaller contacts. Depending on crystal orientation and load, frictional wear can also be seen in the simulations. In particular, for the annealed interface-necks which model contacts created by scanning tunneling...

  13. Modeling linear and cyclic PKS intermediates through atom replacement.

    Science.gov (United States)

    Shakya, Gaurav; Rivera, Heriberto; Lee, D John; Jaremko, Matt J; La Clair, James J; Fox, Daniel T; Haushalter, Robert W; Schaub, Andrew J; Bruegger, Joel; Barajas, Jesus F; White, Alexander R; Kaur, Parminder; Gwozdziowski, Emily R; Wong, Fiona; Tsai, Shiou-Chuan; Burkart, Michael D

    2014-12-03

    The mechanistic details of many polyketide synthases (PKSs) remain elusive due to the instability of transient intermediates that are not accessible via conventional methods. Here we report an atom replacement strategy that enables the rapid preparation of polyketone surrogates by selective atom replacement, thereby providing key substrate mimetics for detailed mechanistic evaluations. Polyketone mimetics are positioned on the actinorhodin acyl carrier protein (actACP) to probe the underpinnings of substrate association upon nascent chain elongation and processivity. Protein NMR is used to visualize substrate interaction with the actACP, where a tetraketide substrate is shown not to bind within the protein, while heptaketide and octaketide substrates show strong association between helix II and IV. To examine the later cyclization stages, we extended this strategy to prepare stabilized cyclic intermediates and evaluate their binding by the actACP. Elongated monocyclic mimics show much longer residence time within actACP than shortened analogs. Taken together, these observations suggest ACP-substrate association occurs both before and after ketoreductase action upon the fully elongated polyketone, indicating a key role played by the ACP within PKS timing and processivity. These atom replacement mimetics offer new tools to study protein and substrate interactions and are applicable to a wide variety of PKSs.

  14. Atomic structure of Mg-based metallic glass investigated with neutron diffraction, reverse Monte Carlo modeling and electron microscopy

    Directory of Open Access Journals (Sweden)

    Rafał Babilas

    2017-05-01

    Full Text Available The structure of a multicomponent metallic glass, Mg65Cu20Y10Ni5, was investigated by the combined methods of neutron diffraction (ND, reverse Monte Carlo modeling (RMC and high-resolution transmission electron microscopy (HRTEM. The RMC method, based on the results of ND measurements, was used to develop a realistic structure model of a quaternary alloy in a glassy state. The calculated model consists of a random packing structure of atoms in which some ordered regions can be indicated. The amorphous structure was also described by peak values of partial pair correlation functions and coordination numbers, which illustrated some types of cluster packing. The N = 9 clusters correspond to the tri-capped trigonal prisms, which are one of Bernal’s canonical clusters, and atomic clusters with N = 6 and N = 12 are suitable for octahedral and icosahedral atomic configurations. The nanocrystalline character of the alloy after annealing was also studied by HRTEM. The selected HRTEM images of the nanocrystalline regions were also processed by inverse Fourier transform analysis. The high-angle annular dark-field (HAADF technique was used to determine phase separation in the studied glass after heat treatment. The HAADF mode allows for the observation of randomly distributed, dark contrast regions of about 4–6 nm. The interplanar spacing identified for the orthorhombic Mg2Cu crystalline phase is similar to the value of the first coordination shell radius from the short-range order.

  15. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Abstract. It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from. 3Li to 37Rb. The numerical ...

  16. Vacuum Rabi Oscillation of an Atom without Rotating-Wave Approximation

    International Nuclear Information System (INIS)

    Fa-Qiang, Wang; Wei-Ci, Liu; Rui-Sheng, Liang

    2008-01-01

    We have investigated vacuum Rabi oscillation of an atom coupled with single-mode cavity field exactly, and compared the results with that of the Jaynes–Cummings (J–C) model. The results show that for resonant case, there is no Rabi oscillation for an atom. For small detuning and weak coupling case, the probability for the atom in excited state oscillates against time with different frequencies and amplitudes from that of the J-C model. It exhibits that the counter-rotating wave interaction could significantly effect the dynamic behaviour of the atom, even under the condition in which the RWA is considered to be justified

  17. Heralded Magnetism in Non-Hermitian Atomic Systems

    Directory of Open Access Journals (Sweden)

    Tony E. Lee

    2014-10-01

    Full Text Available Quantum phase transitions are usually studied in terms of Hermitian Hamiltonians. However, cold-atom experiments are intrinsically non-Hermitian because of spontaneous decay. Here, we show that non-Hermitian systems exhibit quantum phase transitions that are beyond the paradigm of Hermitian physics. We consider the non-Hermitian XY model, which can be implemented using three-level atoms with spontaneous decay. We exactly solve the model in one dimension and show that there is a quantum phase transition from short-range order to quasi-long-range order despite the absence of a continuous symmetry in the Hamiltonian. The ordered phase has a frustrated spin pattern. The critical exponent ν can be 1 or 1/2. Our results can be seen experimentally with trapped ions, cavity QED, and atoms in optical lattices.

  18. Sub-Angstrom Atomic-Resolution Imaging of Heavy Atoms to Light Atoms

    Energy Technology Data Exchange (ETDEWEB)

    O' Keefe, Michael A.; Shao-Horn, Yang

    2003-05-23

    Three decades ago John Cowley and his group at ASU achieved high-resolution electron microscope images showing the crystal unit cell contents at better than 4Angstrom resolution. Over the years, this achievement has inspired improvements in resolution that have enabled researchers to pinpoint the positions of heavy atom columns within the cell. More recently, this ability has been extended to light atoms as resolution has improved. Sub-Angstrom resolution has enabled researchers to image the columns of light atoms (carbon, oxygen and nitrogen) that are present in many complex structures. By using sub-Angstrom focal-series reconstruction of the specimen exit surface wave to image columns of cobalt, oxygen, and lithium atoms in a transition metal oxide structure commonly used as positive electrodes in lithium rechargeable batteries, we show that the range of detectable light atoms extends to lithium. HRTEM at sub-Angstrom resolution will provide the essential role of experimental verification for the emergent nanotech revolution. Our results foreshadow those to be expected from next-generation TEMs with Cs-corrected lenses and monochromated electron beams.

  19. Accurate Mapping of Multilevel Rydberg Atoms on Interacting Spin-1 /2 Particles for the Quantum Simulation of Ising Models

    Science.gov (United States)

    de Léséleuc, Sylvain; Weber, Sebastian; Lienhard, Vincent; Barredo, Daniel; Büchler, Hans Peter; Lahaye, Thierry; Browaeys, Antoine

    2018-03-01

    We study a system of atoms that are laser driven to n D3 /2 Rydberg states and assess how accurately they can be mapped onto spin-1 /2 particles for the quantum simulation of anisotropic Ising magnets. Using nonperturbative calculations of the pair potentials between two atoms in the presence of electric and magnetic fields, we emphasize the importance of a careful selection of experimental parameters in order to maintain the Rydberg blockade and avoid excitation of unwanted Rydberg states. We benchmark these theoretical observations against experiments using two atoms. Finally, we show that in these conditions, the experimental dynamics observed after a quench is in good agreement with numerical simulations of spin-1 /2 Ising models in systems with up to 49 spins, for which numerical simulations become intractable.

  20. Atomic absorption spectrometry using tungsten and molybdenum tubes as metal atomizer

    International Nuclear Information System (INIS)

    Kaneco, Satoshi; Katsumata, Hideyuki; Ohta, Kiyohisa; Suzuki, Tohru

    2007-01-01

    We have developed a metal tube atomizer for the electrothermal atomization atomic absorption spectrometry (ETA-AAS). Tungsten, molybdenum, platinum tube atomizers were used as the metal atomizer for ETA-AAS. The atomization characteristics of various metals using these metal tube atomizers were investigated. The effects of heating rate of atomizer, atomization temperature, pyrolysis temperature, argon purge gas flow rate and hydrogen addition on the atomic absorption signal were investigated for the evaluation of atomization characteristics. Moreover, ETA-AAS with metal tube atomizer has been combined with the slurry-sampling techniques. Ultrasonic slurry-sampling ETA-AAS with metal tube atomizer were effective for the determination of trace metal elements in biological materials, calcium drug samples, herbal medicine samples, vegetable samples and fish samples. Furthermore, a preconcentration method of trace metals involving adsorption on a metal wire has been applied to ETA-AAS with metal tube atomizer. (author)

  1. Atomic oxygen dynamics in an air dielectric barrier discharge: a combined diagnostic and modeling approach

    Science.gov (United States)

    Baldus, Sabrina; Schröder, Daniel; Bibinov, Nikita; Schulz-von der Gathen, Volker; Awakowicz, Peter

    2015-06-01

    Cold atmospheric pressure plasmas are a promising alternative therapy for treatment of chronic wounds, as they have already shown in clinical trials. In this study an air dielectric barrier discharge (DBD) developed for therapeutic use in dermatology is characterized with respect to the plasma produced reactive oxygen species, namely atomic oxygen and ozone, which are known to be of great importance to wound healing. To understand the plasma chemistry of the applied DBD, xenon-calibrated two-photon laser-induced fluorescence spectroscopy and optical absorption spectroscopy are applied. The measured spatial distributions are shown and compared to each other. A model of the afterglow chemistry based on optical emission spectroscopy is developed to cross-check the measurement results and obtain insight into the dynamics of the considered reactive oxygen species. The atomic oxygen density is found to be located mostly between the electrodes with a maximum density of {{n}\\text{O}}=6× {{10}16} cm-3 . Time resolved measurements reveal a constant atomic oxygen density between two high voltage pulses. The ozone is measured up to 3 mm outside the active plasma volume, reaching a maximum value of {{n}{{\\text{O}3}}}=3× {{10}16} cm-3 between the electrodes.

  2. Atom-to-continuum methods for gaining a fundamental understanding of fracture.

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, David Lynn (Georgia Institute of Technology, Atlanta, GA); Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A.; Belytschko, Ted. (Northwestern University, Evanston, IL); Zhou, Xiao Wang; Lloyd, Jeffrey T. (Georgia Institute of Technology, Atlanta, GA); Oswald, Jay (Northwestern University, Evanston, IL); Delph, Terry J. (Lehigh University, Bethlehem, PA); Kimmer, Christopher J. (Indiana University Southeast, New Albany, IN)

    2011-08-01

    This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate

  3. Atom chips: mesoscopic physics with cold atoms

    International Nuclear Information System (INIS)

    Krueger, P.; Wildermuth, S.; Hofferberth, S.; Haller, E.; GAllego Garcia, D.; Schmiedmayer, J.

    2005-01-01

    Full text: Cold neutral atoms can be controlled and manipulated in microscopic potentials near surfaces of atom chips. These integrated micro-devices combine the known techniques of atom optics with the capabilities of well established micro- and nanofabrication technology. In analogy to electronic microchips and integrated fiber optics, the concept of atom chips is suitable to explore the domain of mesoscopic physics with matter waves. We use current and charge carrying structures to form complex potentials with high spatial resolution only microns from the surface. In particular, atoms can be confined to an essentially one-dimensional motion. In this talk, we will give an overview of our experiments studying the manipulation of both thermal atoms and BECs on atom chips. First experiments in the quasi one-dimensional regime will be presented. These experiments profit from strongly reduced residual disorder potentials caused by imperfections of the chip fabrication with respect to previously published experiments. This is due to our purely lithographic fabrication technique that proves to be advantageous over electroplating. We have used one dimensionally confined BECs as an ultra-sensitive probe to characterize these potentials. These smooth potentials allow us to explore various aspects of the physics of degenerate quantum gases in low dimensions. (author)

  4. Absorption imaging of ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Smith, David A.; Aigner, Simon; Hofferberth, Sebastian

    2011-01-01

    Imaging ultracold atomic gases close to surfaces is an important tool for the detailed analysis of experiments carried out using atom chips. We describe the critical factors that need be considered, especially when the imaging beam is purposely reflected from the surface. In particular we present...... methods to measure the atom-surface distance, which is a prerequisite for magnetic field imaging and studies of atom surface-interactions....

  5. Continuum-Coupling in Electron-Atom scattering

    International Nuclear Information System (INIS)

    Ballance, C.P.; Griffin, D.C.; Badnell, N.R.; Loch, S.D.; Pindzola, M.S.

    2004-01-01

    High quality fundamental atomic data provide the foundation of accurate collisional-radiative models of laboratory and astrophysical plasmas. In the SciDAC (Scientific Discovery through Advanced Computing) project entitled 'Terascale Computational Atomic Physics for the Edge Region in Controlled Fusion Plasmas', we employ an integrated approach from the calculation of basic atomic data to the modeling necessary for the interpretation of controlled nuclear fusion experiments. For example, helium electron-impact excitation results support helium puff experiments on the MAST (Mega Ampere Spherical Tokamak) at Culham to diagnose the radial variation in plasma density and temperature. Similarly, electron-impact excitation/ionization work for isonuclear beryllium will prove vital if beryllium is adopted as a surface material for the plasma-facing walls for ITER. Here we will discuss some examples of electron-impact excitation and ionization, where the effects of coupling to and between the target continuum states are large, and advanced close-coupling methods are required in order to generate data of sufficient accuracy

  6. Vibration dynamics of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Khater, A; Bourahla, B; Tigrine, R

    2007-01-01

    The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain

  7. Role of atom--atom inelastic collisions in two-temperature nonequilibrium plasmas

    International Nuclear Information System (INIS)

    Kunc, J.A.

    1987-01-01

    The contribution of inelastic atom--atom collisions to the production of electrons and excited atoms in two-temperature (with electron temperature T/sub e/, atomic temperature T/sub a/, and atomic density N/sub a/), steady-state, nonequilibrium atomic hydrogen plasma is investigated. The results are valid for plasmas having large amounts of atomic hydrogen as one of the plasma components, so that e--H and H--H inelastic collisions and interaction of these atoms with radiation dominate the production of electrons and excited hydrogen atoms. Densities of electrons and excited atoms are calculated in low-temperature plasma, with T/sub e/ and T/sub a/≤8000 K and 10 16 cm -3 ≤N/sub a/≤10 18 cm -3 , and with different degrees of the reabsorption of radiation. The results indicate that inelastic atom--atom collisions are important for production of electrons and excited atoms in partially ionized plasmas with medium and high atomic density and temperatures below 8000 K

  8. Wave functions and low-order density matrices for a class of two-electron 'artificial atoms' embracing Hookean and Moshinsky models

    International Nuclear Information System (INIS)

    Holas, A.; Howard, I.A.; March, N.H.

    2003-01-01

    A class of model two-electron 'artificial atoms' is proposed which embraces both Hookean and Moshinsky models. Particle densities and spinless first-order density matrices are obtained for this class of models. These quantities and the interacting system kinetic energy can be calculated using the ground-state solution of an explicit single-particle radial Schroedinger equation

  9. Kinetics of heterogeneous nucleation of gas-atomized Sn-5 mass%Pb droplets

    International Nuclear Information System (INIS)

    Li Shu; Wu Ping; Zhou Wei; Ando, Teiichi

    2008-01-01

    A method for predicting the nucleation kinetics of gas-atomized droplets has been developed by combining models predicting the nucleation temperature of cooling droplets with a model simulating the droplet motion and cooling in gas atomization. Application to a Sn-5 mass%Pb alloy has yielded continuous-cooling transformation (CCT) diagrams for the heterogeneous droplet nucleation in helium gas atomization. Both internal nucleation caused by a catalyst present in the melt and surface nucleation caused by oxidation are considered. Droplets atomized at a high atomizing gas velocity get around surface oxidation and nucleate internally at high supercoolings. Low atomization gas velocities promote oxidation-catalyzed nucleation which leads to lower supercoolings. The developed method enables improved screening of atomized powders for critical applications where stringent control of powder microstructure is required

  10. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results ...

  11. Phase-sensitive atomic dynamics in quantum light

    Science.gov (United States)

    Balybin, S. N.; Zakharov, R. V.; Tikhonova, O. V.

    2018-05-01

    Interaction between a quantum electromagnetic field and a model Ry atom with possible transitions to the continuum and to the low-lying resonant state is investigated. Strong sensitivity of atomic dynamics to the phase of applied coherent and squeezed vacuum light is found. Methods to extract the quantum field phase performing the measurements on the atomic system are proposed. In the case of the few-photon coherent state high accuracy of the phase determination is demonstrated, which appears to be much higher in comparison to the usually used quantum-optical methods such as homodyne detection.

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

    Science.gov (United States)

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

    2015-05-01

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

  13. Quantization of Differences Between Atomic and Nuclear Rest Masses and Self-organization of Atoms and Nuclei

    Science.gov (United States)

    Gareev, F. A.; Zhidkova, I. E.

    2007-03-01

    We come to the conclusion that all atomic models based on either the Newton equation and the Kepler laws, or the Maxwell equations, or the Schrodinger and Dirac equations are in reasonable agreement with experimental data. We can only suspect that these equations are grounded on the same fundamental principle(s) which is (are) not known or these equations can be transformed into each other. We proposed a new mechanism of LENR: cooperative processes in the whole system nuclei + atoms + condensed matter - nuclear reactions in plasma - can occur at smaller threshold energies than the corresponding ones on free constituents. We were able to quantize phenomenologically the first time the differences between atomic and nuclear rest masses by the formula: δδM =n1/n2 X 0.0076294 (in MeV/ c^2), ni=1,2,3,.... Note that this quantization rule is justified for atoms and nuclei with different A, N and Z and the nuclei and atoms represent a coherent synchronized systems - a complex of coupled oscillators (resonators). The cooperative resonance synchronization mechanisms can explain how electron volt (atomic-) scale processes can induce and control nuclear MeV (nuclear-) scale processes and reactions., F.A. Gareev, I.E. Zhidkova, E-print arXiv Nucl-th/ 0610002 2006.

  14. Spatially resolved photoionization of ultracold atoms on an atom chip

    International Nuclear Information System (INIS)

    Kraft, S.; Guenther, A.; Fortagh, J.; Zimmermann, C.

    2007-01-01

    We report on photoionization of ultracold magnetically trapped Rb atoms on an atom chip. The atoms are trapped at 5 μK in a strongly anisotropic trap. Through a hole in the chip with a diameter of 150 μm, two laser beams are focused onto a fraction of the atomic cloud. A first laser beam with a wavelength of 778 nm excites the atoms via a two-photon transition to the 5D level. With a fiber laser at 1080 nm the excited atoms are photoionized. Ionization leads to depletion of the atomic density distribution observed by absorption imaging. The resonant ionization spectrum is reported. The setup used in this experiment is suitable not only to investigate mixtures of Bose-Einstein condensates and ions but also for single-atom detection on an atom chip

  15. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    International Nuclear Information System (INIS)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-01-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO − photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions

  16. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    Science.gov (United States)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-09-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO- photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.

  17. Fast-responding property of electromagnetically induced transparency in Rydberg atoms

    Science.gov (United States)

    Zhang, Qi; Bai, Zhengyang; Huang, Guoxiang

    2018-04-01

    We investigate the transient optical response property of an electromagnetically induced transparency (EIT) in a cold Rydberg atomic gas. We show that both the transient behavior and the steady-state EIT spectrum of the system depend strongly on Rydberg interaction. Especially, the response speed of the Rydberg-EIT can be five times faster (and even higher) than the conventional EIT without the Rydberg interaction. For comparison, two different theoretical approaches (i.e., two-atom model and many-atom model) are considered, revealing that Rydberg blockade effect plays a significant role for increasing the response speed of the Rydberg-EIT. The fast-responding Rydberg-EIT by using the strong, tunable Rydberg interaction uncovered here is not only helpful for enhancing the understanding of the many-body dynamics of Rydberg atoms but also useful for practical applications in quantum information processing by using Rydberg atoms.

  18. Light element opacities of astrophysical interest from ATOMIC

    Energy Technology Data Exchange (ETDEWEB)

    Colgan, J.; Kilcrease, D. P.; Magee, N. H. Jr.; Armstrong, G. S. J.; Abdallah, J. Jr.; Sherrill, M. E. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Fontes, C. J.; Zhang, H. L.; Hakel, P. [Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2013-07-11

    We present new calculations of local-thermodynamic-equilibrium (LTE) light element opacities from the Los Alamos ATOMIC code for systems of astrophysical interest. ATOMIC is a multi-purpose code that can generate LTE or non-LTE quantities of interest at various levels of approximation. Our calculations, which include fine-structure detail, represent a systematic improvement over previous Los Alamos opacity calculations using the LEDCOP legacy code. The ATOMIC code uses ab-initio atomic structure data computed from the CATS code, which is based on Cowan's atomic structure codes, and photoionization cross section data computed from the Los Alamos ionization code GIPPER. ATOMIC also incorporates a new equation-of-state (EOS) model based on the chemical picture. ATOMIC incorporates some physics packages from LEDCOP and also includes additional physical processes, such as improved free-free cross sections and additional scattering mechanisms. Our new calculations are made for elements of astrophysical interest and for a wide range of temperatures and densities.

  19. Optical-potential model for electron-atom scattering

    International Nuclear Information System (INIS)

    Callaway, J.; Oza, D.H.

    1985-01-01

    It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment

  20. Carcinogenesis model analysis for breast cancer incidence among atomic bomb survivors and the implications for cancer risk estimate for radiological protection

    International Nuclear Information System (INIS)

    Kai, Michiaki; Kusama, Tomoko

    2000-01-01

    Breast cancer incidence is the highest risk due to radiation among atomic bomb survivors. The excess relative risk of the early-onset breast cancer seems to be remarkably high for the youngest age-at-exposure groups. The cancer risk estimate of breast cancer is a current issue in radiological protection. We used a two-stage stochastic model for carcinogenesis to analyze the breast cancer incidence among atomic bomb survivors (Kai, et al. Radiat. Res. 1997). Our purpose is to examine the dependence of radiation risk on age at exposure using the two-stage model and how to transfer it to other populations for radiological protection. We fitted the model assuming that radiation acts as an initiator and that the rate of radiation-induced mutation and background initiation mutation leading to baseline cancer are additive. We took two age-dependence, not attained age but age at exposure, of the spontaneous process into account. First, age-dependence of spontaneous initiation was expressed by a linear model. We also modeled the age-dependence of spontaneous net growth rate of initiated cells by a linear function. As far as radiation-induced initiation is concerned, we took a stepwise function other than a liner function into account. The analysis did not show that the radiation mutation for the youngest age-at-exposure groups below age 10 was higher than for the older groups. Furthermore, the incidence of female breast cancer in Japan is increasing and the birth cohort effect can be observed in atomic bomb survivors. Our model assumed that an acute exposure to atomic radiation can only initiate cancers and do not influence other stages of carcinogenesis, whereas spontaneous initiation and promotion are age-dependent to consider birth cohort effects. When these cohort effects are properly accounted for, the shape of the age-specific incidence curve in Japan is remarkably similar to the age-specific incidence in western populations (shown in figure). Recently Little and

  1. Hydrogen atom kinetics in capacitively coupled plasmas

    Science.gov (United States)

    Nunomura, Shota; Katayama, Hirotaka; Yoshida, Isao

    2017-05-01

    Hydrogen (H) atom kinetics has been investigated in capacitively coupled very high frequency (VHF) discharges at powers of 16-780 mW cm-2 and H2 gas pressures of 0.1-2 Torr. The H atom density has been measured using vacuum ultra violet absorption spectroscopy (VUVAS) with a micro-discharge hollow cathode lamp as a VUV light source. The measurements have been performed in two different electrode configurations of discharges: conventional parallel-plate diode and triode with an intermediate mesh electrode. We find that in the triode configuration, the H atom density is strongly reduced across the mesh electrode. The H atom density varies from ˜1012 cm-3 to ˜1010 cm-3 by crossing the mesh with 0.2 mm in thickness and 36% in aperture ratio. The fluid model simulations for VHF discharge plasmas have been performed to study the H atom generation, diffusion and recombination kinetics. The simulations suggest that H atoms are generated in the bulk plasma, by the electron impact dissociation (e + H2 \\to e + 2H) and the ion-molecule reaction (H2 + + H2 \\to {{{H}}}3+ + H). The diffusion of H atoms is strongly limited by a mesh electrode, and thus the mesh geometry influences the spatial distribution of the H atoms. The loss of H atoms is dominated by the surface recombination.

  2. Atomic Interferometry with Detuned Counter-Propagating Electromagnetic Pulses

    Energy Technology Data Exchange (ETDEWEB)

    Tsang, Ming -Yee [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-09-05

    Atomic fountain interferometry uses atoms cooled with optical molasses to 1 μK, which are then launched in a fountain mode. The interferometer relies on the nonlinear Raman interaction of counter-propagating visible light pulses. We present models of these key transitions through a series of Hamiltonians. Our models, which have been verified against special cases with known solutions, allow us to incorporate the effects of non-ideal pulse shapes and realistic laser frequency or wavevector jitter.

  3. Atomic charges of sulfur in ionic liquids: experiments and calculations.

    Science.gov (United States)

    Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

    2017-12-14

    Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

  4. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes.

    Science.gov (United States)

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa; Park, Hyung Gyu; Utke, Ivo

    2014-01-01

    Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.

  5. Parity nonconserving optical rotation in atomic lead

    International Nuclear Information System (INIS)

    Emmons, T.P. Jr.

    1984-01-01

    A measurement of parity nonconserving optical rotation has been performed on the 1.28 μm atomic lead magnetic dipole transition. Although the technique used in this measurement was similar to that used in earlier measurements done on the 0.876 μm line in atomic bismuth, important differences exist. These are discussed in detail. Since the accuracy of this measurement is limited by systematic errors, a complete analysis of the data is included with a lengthy discussion of systematic effects. The final value obtained for the optical rotation is given. This agrees with atomic calculations based on the Weinberg-Salam-Galshow model for weak interactions. A discussion of the limits on weak interaction theories placed by all the atomic parity nonconservation experiments appears in the conclusion

  6. Atomization in graphite-furnace atomic absorption spectrometry. Peak-height method vs. integration method of measuring absorbance: carbon rod atomizer 63

    International Nuclear Information System (INIS)

    Sturgeon, R.E.; Chakrabarti, C.L.; Maines, I.S.; Bertels, P.C.

    1975-01-01

    Oscilloscopic traces of transient atomic absorption signals generated during continuous heating of a Carbon Rod Atomizer model 63 show features which are characteristic of the element being atomized. This research was undertaken to determine the significance and usefulness of the two analytically significant parameters, absorbance maximum and integrated absorbance. For measuring integrated absorbance, an electronic integrating control unit consisting of a timing circuit, a lock-in amplifier, and a digital voltmeter, which functions as a direct absorbance x second readout, has been designed, developed, and successfully tested. Oscilloscopic and recorder traces of the absorbance maximum and digital display of the integrated absorbance are simultaneously obtained. For the elements studied, Cd, Zn, Cu, Al, Sn, Mo, and V, the detection limits and the precision obtained are practically identical for both methods of measurements. The sensitivities by the integration method are about the same as, or less than, those obtained by the peak-height method, whereas the calibration curves by the former are generally linear over wider ranges of concentrations. (U.S.)

  7. A new approach to entangling neutral atoms.

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jongmin [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Martin, Michael J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Deutsch, Ivan H. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Biedermann, Grant W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    Our team has developed a new approach to entangling neutral atoms with a Rydberg-dressed interaction. Entangling neutral atoms is an essential key of quantum technologies such as quantum computation, many-body quantum simulation, and high-precision atomic sensors . The demonstrated Rydberg-dressed protocol involves adiabatically imposing a light shift on the ground state by coupling an excited Rydberg state with a tuned laser field. Using this technique, we have demonstrated a strong and tunable dipole - dipole interaction between two individually trapped atoms with energy shifts of order 1 MHz, which has been challenging to achieve in other protocols . During this program, we experimentally demonstrated Bell-state entanglement and the isomorphism to the Jaynes - Cumming model of a Rydberg-dressed two-atom system. Our theoretical calculations of a CPHASE quantum logic gate and arbitrary Dicke state quantum control in this system encourage further work.

  8. Clean Floquet Time Crystals: Models and Realizations in Cold Atoms

    Science.gov (United States)

    Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

    2018-03-01

    Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.

  9. Economic consequences of the Swiss 'Strom ohne Atom' and 'Moratorium Plus' popular initiatives - Analysis using a balanced model

    International Nuclear Information System (INIS)

    Mueller, A.; Wickart, M.; Van Nieuwkoop, R.

    2001-01-01

    This article is a short version of the ENET number 210359. This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Strom ohne Atom' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratorium Plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects

  10. Properties of model atomic free-standing thin films.

    Science.gov (United States)

    Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

    2011-03-21

    We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

  11. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  12. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  13. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  14. Many-body physics using cold atoms

    Science.gov (United States)

    Sundar, Bhuvanesh

    Advances in experiments on dilute ultracold atomic gases have given us access to highly tunable quantum systems. In particular, there have been substantial improvements in achieving different kinds of interaction between atoms. As a result, utracold atomic gases oer an ideal platform to simulate many-body phenomena in condensed matter physics, and engineer other novel phenomena that are a result of the exotic interactions produced between atoms. In this dissertation, I present a series of studies that explore the physics of dilute ultracold atomic gases in different settings. In each setting, I explore a different form of the inter-particle interaction. Motivated by experiments which induce artificial spin-orbit coupling for cold fermions, I explore this system in my first project. In this project, I propose a method to perform universal quantum computation using the excitations of interacting spin-orbit coupled fermions, in which effective p-wave interactions lead to the formation of a topological superfluid. Motivated by experiments which explore the physics of exotic interactions between atoms trapped inside optical cavities, I explore this system in a second project. I calculate the phase diagram of lattice bosons trapped in an optical cavity, where the cavity modes mediates effective global range checkerboard interactions between the atoms. I compare this phase diagram with one that was recently measured experimentally. In two other projects, I explore quantum simulation of condensed matter phenomena due to spin-dependent interactions between particles. I propose a method to produce tunable spin-dependent interactions between atoms, using an optical Feshbach resonance. In one project, I use these spin-dependent interactions in an ultracold Bose-Fermi system, and propose a method to produce the Kondo model. I propose an experiment to directly observe the Kondo effect in this system. In another project, I propose using lattice bosons with a large hyperfine spin

  15. Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance

    International Nuclear Information System (INIS)

    Sattonnay, G; Tétot, R

    2014-01-01

    Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd 2 Ti 2 O 7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd 2 Zr 2 O 7 . Therefore, the defect stability in A 2 B 2 O 7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd 2 Ti 2 O 7 amorphization induced by irradiation. (paper)

  16. Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems.

    Science.gov (United States)

    Zhong, Jian-Qiang; Wang, Mengen; Akter, Nusnin; Kestell, John D; Boscoboinik, Alejandro M; Kim, Taejin; Stacchiola, Dario J; Lu, Deyu; Boscoboinik, J Anibal

    2017-07-17

    The confinement of noble gases on nanostructured surfaces, in contrast to bulk materials, at non-cryogenic temperatures represents a formidable challenge. In this work, individual Ar atoms are trapped at 300 K in nano-cages consisting of (alumino)silicate hexagonal prisms forming a two-dimensional array on a planar surface. The trapping of Ar atoms is detected in situ using synchrotron-based ambient pressure X-ray photoelectron spectroscopy. The atoms remain in the cages upon heating to 400 K. The trapping and release of Ar is studied combining surface science methods and density functional theory calculations. While the frameworks stay intact with the inclusion of Ar atoms, the permeability of gasses (for example, CO) through them is significantly affected, making these structures also interesting candidates for tunable atomic and molecular sieves. These findings enable the study of individually confined noble gas atoms using surface science methods, opening up new opportunities for fundamental research.

  17. Systematics of atom-atom collision strengths at high speeds

    International Nuclear Information System (INIS)

    Gillespie, G.H.; Inokuti, M.

    1980-01-01

    The collision strengths for atom-atom collisions at high speeds are calculated in the first Born approximation. We studied four classes of collisions, distinguished depending upon whether each of the collision partners becomes excited or not. The results of numerical calculations of the collision strengths are presented for all neutral atoms with Z< or =18. The calculations are based on atomic form factors and incoherent scattering functions found in the literature. The relative contribution of each class of collision processes to the total collision cross section is examined in detail. In general, inelastic processes dominate for low-Z atoms, while elastic scattering is more important for large Z. Other systematics of the collision strengths are comprehensively discussed. The relevant experimental literature has been surveyed and the results of this work for the three collision systems H-He, He-He, and H-Ar are compared with the data for electron-loss processes. Finally, suggestions are made for future work in measurements of atom-atom and ion-atom collision cross sections

  18. Atomic Absorption, Atomic Fluorescence, and Flame Emission Spectrometry.

    Science.gov (United States)

    Horlick, Gary

    1984-01-01

    This review is presented in six sections. Sections focus on literature related to: (1) developments in instrumentation, measurement techniques, and procedures; (2) performance studies of flames and electrothermal atomizers; (3) applications of atomic absorption spectrometry; (4) analytical comparisons; (5) atomic fluorescence spectrometry; and (6)…

  19. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  20. Steering neutral atoms in strong laser fields

    International Nuclear Information System (INIS)

    Eilzer, S; Eichmann, U

    2014-01-01

    The seminal strong-field tunnelling theory introduced by L V Keldysh plays a pivotal role. It has shaped our understanding of atomic strong-field processes, where it represents the first step in complex ionisation dynamics and provides reliable tunnelling rates. Tunnelling rates, however, cannot be necessarily equated with ionisation rates. Taking into account the electron dynamics in the Coulomb potential following the tunnelling process, the process of frustrated tunnelling ionisation has been found to lead to excited Rydberg atoms. Here, we excite He atoms in the strong-field tunnelling regime into Rydberg states. A high percentage of these Rydberg atoms survive in high intensity laser fields. We exploit this fact together with their high polarisability to kinematically manipulate the Rydberg atoms with a second elliptically polarised focused strong laser field. By varying the spatial overlap of the two laser foci, we are able to selectively control the deflection of the Rydberg atoms. The results of semi-classical calculations, which are based on the frustrated tunnelling model and on the ponderomotive acceleration, are in accord with our experimental data. (paper)

  1. Highly excited atoms

    International Nuclear Information System (INIS)

    Kleppner, D.; Littman, M.G.; Zimmerman, M.L.

    1981-01-01

    Highly excited atoms are often called Rydberg atoms. These atoms have a wealth of exotic properties which are discussed. Of special interest, are the effects of electric and magnetic fields on Rydberg atoms. Ordinary atoms are scarcely affected by an applied electric or magnetic field; Rydberg atoms can be strongly distorted and even pulled apart by a relatively weak electric field, and they can be squeezed into unexpected shapes by a magnetic field. Studies of the structure of Rydberg atoms in electric and magnetic fields have revealed dramatic atomic phenomena that had not been observed before

  2. Directional emission of single photons from small atomic samples

    DEFF Research Database (Denmark)

    Miroshnychenko, Yevhen; V. Poulsen, Uffe; Mølmer, Klaus

    2013-01-01

    We provide a formalism to describe deterministic emission of single photons with tailored spatial and temporal profiles from a regular array of multi-level atoms. We assume that a single collective excitation is initially shared by all the atoms in a metastable atomic state, and that this state i...... is coupled by a classical laser field to an optically excited state which rapidly decays to the ground atomic state. Our model accounts for the different field polarization components via re-absorption and emission of light by the Zeeman manifold of optically excited states.......We provide a formalism to describe deterministic emission of single photons with tailored spatial and temporal profiles from a regular array of multi-level atoms. We assume that a single collective excitation is initially shared by all the atoms in a metastable atomic state, and that this state...

  3. Atomic layer deposition for semiconductors

    CERN Document Server

    Hwang, Cheol Seong

    2014-01-01

    This edited volume discusses atomic layer deposition (ALD) for all modern semiconductor devices, moving from the basic chemistry of ALD and modeling of ALD processes to sections on ALD for memories, logic devices, and machines.

  4. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

  5. Atomic mirrors for a Λ-type three-level atom

    International Nuclear Information System (INIS)

    Felemban, Nuha; Aldossary, Omar M; Lembessis, Vassilis E

    2014-01-01

    We propose atom mirror schemes for a three-level atom of Λ-type interacting with two evanescent fields, which are generated as a result of the total internal reflection of two coherent Gaussian laser beams at the interface of a dielectric prism with vacuum. The forces acting on the atom are derived by means of optical Bloch equations, based on the atomic density matrix elements. The theory is illustrated by setting up the equations of motion for 23 Na atom. Two types of excited schemes are examined, namely the cases in which the evanescent fields have polarization types of σ + −σ − and σ + −π. The equations are solved numerically and we get results for atomic trajectories for different parameters. The performance of the mirror for the two types of polarization schemes is quantified and discussed. The possibility of reflecting atoms at pre-determined directions is also discussed. (paper)

  6. Coffee Cup Atomic Force Microscopy

    Science.gov (United States)

    Ashkenaz, David E.; Hall, W. Paige; Haynes, Christy L.; Hicks, Erin M.; McFarland, Adam D.; Sherry, Leif J.; Stuart, Douglas A.; Wheeler, Korin E.; Yonzon, Chanda R.; Zhao, Jing; Godwin, Hilary A.; Van Duyne, Richard P.

    2010-01-01

    In this activity, students use a model created from a coffee cup or cardstock cutout to explore the working principle of an atomic force microscope (AFM). Students manipulate a model of an AFM, using it to examine various objects to retrieve topographic data and then graph and interpret results. The students observe that movement of the AFM…

  7. Quasi-atoms

    International Nuclear Information System (INIS)

    Armbruster, P.

    1976-01-01

    The concept of a quasi-atom is discussed, and several experiments are described in which molecular or quasi-atomic transitions have been observed. X-ray spectra are shown for these experiments in which heavy ion projectiles were incident on various targets and the resultant combined system behaved as a quasi-atom. This rapidly developing field has already given new insight into atomic collision phenomena. (P.J.S.)

  8. Atoms, molecules and optical physics 1. Atoms and spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hertel, Ingolf V.; Schulz, Claus-Peter

    2015-09-01

    This is the first volume of textbooks on atomic, molecular and optical physics, aiming at a comprehensive presentation of this highly productive branch of modern physics as an indispensable basis for many areas in physics and chemistry as well as in state of the art bio- and material-sciences. It primarily addresses advanced students (including PhD students), but in a number of selected subject areas the reader is lead up to the frontiers of present research. Thus even the active scientist is addressed. This volume 1 provides the canonical knowledge in atomic physics together with basics of modern spectroscopy. Starting from the fundamentals of quantum physics, the reader is familiarized in well structured chapters step by step with the most important phenomena, models and measuring techniques. The emphasis is always on the experiment and its interpretation, while the necessary theory is introduced from this perspective in a compact and occasionally somewhat heuristic manner, easy to follow even for beginners.

  9. Atomic fusion, Gerrard atomic fusion

    International Nuclear Information System (INIS)

    Gerrard, T.H.

    1980-01-01

    In the approach to atomic fusion described here the heat produced in a fusion reaction, which is induced in a chamber by the interaction of laser beams and U.H.F. electromagnetic beams with atom streams, is transferred to a heat exchanger for electricity generation by a coolant flowing through a jacket surrounding the chamber. (U.K.)

  10. Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

    International Nuclear Information System (INIS)

    Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

    2012-01-01

    The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

  11. Atomic Force Microscopy Based Nanorobotics Modelling, Simulation, Setup Building and Experiments

    CERN Document Server

    Xie, Hui; Régnier, Stéphane; Sitti, Metin

    2012-01-01

    The atomic force microscope (AFM) has been successfully used to perform nanorobotic manipulation operations on nanoscale entities such as particles, nanotubes, nanowires, nanocrystals, and DNA since 1990s. There have been many progress on modeling, imaging, teleoperated or automated control, human-machine interfacing, instrumentation, and applications of AFM based nanorobotic manipulation systems in literature. This book aims to include all of such state-of-the-art progress in an organized, structured, and detailed manner as a reference book and also potentially a textbook in nanorobotics and any other nanoscale dynamics, systems and controls related research and education. Clearly written and well-organized, this text introduces designs and prototypes of the nanorobotic systems in detail with innovative principles of three-dimensional manipulation force microscopy and parallel imaging/manipulation force microscopy.

  12. Research on the Method of Noise Error Estimation of Atomic Clocks

    Science.gov (United States)

    Song, H. J.; Dong, S. W.; Li, W.; Zhang, J. H.; Jing, Y. J.

    2017-05-01

    The simulation methods of different noises of atomic clocks are given. The frequency flicker noise of atomic clock is studied by using the Markov process theory. The method for estimating the maximum interval error of the frequency white noise is studied by using the Wiener process theory. Based on the operation of 9 cesium atomic clocks in the time frequency reference laboratory of NTSC (National Time Service Center), the noise coefficients of the power-law spectrum model are estimated, and the simulations are carried out according to the noise models. Finally, the maximum interval error estimates of the frequency white noises generated by the 9 cesium atomic clocks have been acquired.

  13. Quantum phase crossovers with finite atom number in the Dicke model

    International Nuclear Information System (INIS)

    Hirsch, J G; Castaños, O; Nahmad-Achar, E; López-Peña, R

    2013-01-01

    Two-level atoms interacting with a one-mode cavity field at zero temperature have order parameters which reflect the presence of a quantum phase transition at a critical value of the atom–cavity coupling strength. Two popular examples are the number of photons inside the cavity and the number of excited atoms. Coherent states provide a mean field description, which becomes exact in the thermodynamic limit. Employing symmetry-adapted (SA) SU(2) coherent states the quantum crossover, precursor of the critical behavior, can be described for a finite number of atoms. A variation after projection treatment, involving a numerical minimization of the SA energy surface, associates the quantum crossover with a discontinuity in the order parameters, which originates from competition between two local minima in the SA energy surface. Although this discontinuity is not present in finite systems, it provides a good description of 1/N effects in the observables. (paper)

  14. Energetic neutral atom imaging with the Polar CEPPAD/IPS instrument: Initial forward modeling results

    International Nuclear Information System (INIS)

    Henderson, M.G.; Reeves, G.D.; Moore, K.R.; Spence, H.E.; Jorgensen, A.M.; Roelof, E.C.

    1997-01-01

    Although the primary function of the CEP-PAD/IPS instrument on Polar is the measurement of energetic ions in-situ, it has also proven to be a very capable Energetic neutral Atom (ENA) imager. Raw ENA images are currently being constructed on a routine basis with a temporal resolution of minutes during both active and quiet times. However, while analyses of these images by themselves provide much information on the spatial distribution and dynamics of the energetic ion population in the ring current, detailed modeling is required to extract the actual ion distributions. In this paper, the authors present the initial results of forward modeling an IPS ENA image obtained during a small geo-magnetic storm on June 9, 1997. The equatorial ion distribution inferred with this technique reproduces the expected large noon/midnight and dawn/dusk asymmetries. The limitations of the model are discussed and a number of modifications to the basic forward modeling technique are proposed which should significantly improve its performance in future studies

  15. Interferometry with atoms

    International Nuclear Information System (INIS)

    Helmcke, J.; Riehle, F.; Witte, A.; Kisters, T.

    1992-01-01

    Physics and experimental results of atom interferometry are reviewed and several realizations of atom interferometers are summarized. As a typical example of an atom interferometer utilizing the internal degrees of freedom of the atom, we discuss the separated field excitation of a calcium atomic beam using four traveling laser fields and demonstrate the Sagnac effect in a rotating interferometer. The sensitivity of this interferometer can be largely increased by use of slow atoms with narrow velocity distribution. We therefore furthermore report on the preparation of a laser cooled and deflected calcium atomic beam. (orig.)

  16. Interactions between C and Cu atoms in single-layer graphene: direct observation and modelling.

    Science.gov (United States)

    Kano, Emi; Hashimoto, Ayako; Kaneko, Tomoaki; Tajima, Nobuo; Ohno, Takahisa; Takeguchi, Masaki

    2016-01-07

    Metal doping into the graphene lattice has been studied recently to develop novel nanoelectronic devices and to gain an understanding of the catalytic activities of metals in nanocarbon structures. Here we report the direct observation of interactions between Cu atoms and single-layer graphene by transmission electron microscopy. We document stable configurations of Cu atoms in the graphene sheet and unique transformations of graphene promoted by Cu atoms. First-principles calculations based on density functional theory reveal a reduction of energy barrier that caused rotation of C-C bonds near Cu atoms. We discuss two driving forces, electron irradiation and in situ heating, and conclude that the observed transformations were mainly promoted by electron irradiation. Our results suggest that individual Cu atoms can promote reconstruction of single-layer graphene.

  17. Advanced Kr Atomic Structure and Ionization Kinetics for Pinches on ZR

    Science.gov (United States)

    Dasgupta, Arati; Clark, Robert; Giuliani, John; Ouart, Nick; Davis, Jack; Jones, Brent; Ampleford, Dave; Hansen, Stephanie

    2011-10-01

    High fluence photon sources above 10 keV are a challenge for HED plasmas. This motivates Kr atomic modeling as its K-shell radiation starts at 13 keV. We have developed atomic structure and collisional-radiatve data for the full K-and L-shell and much of the M-shell using the the state-of-the-art Flexible Atomic Code. All relevant atomic collisional and radiative processes that affect ionization balance and are necessary to accurately model the pinch dynamics and the spectroscopic details of the emitted radiation are included in constructing the model. This non-LTE CRE model will be used to generate synthetic spectra for fixed densities and temperatures relevant for Kr gas-puff simulations in ZR. Work supported by DOE/NNSA. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  18. Resonant quantum transitions in trapped antihydrogen atoms.

    Science.gov (United States)

    Amole, C; Ashkezari, M D; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Butler, E; Capra, A; Cesar, C L; Charlton, M; Deller, A; Donnan, P H; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Isaac, C A; Jonsell, S; Kurchaninov, L; Little, A; Madsen, N; McKenna, J T K; Menary, S; Napoli, S C; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Shields, C R; Silveira, D M; Stracka, S; So, C; Thompson, R I; van der Werf, D P; Wurtele, J S

    2012-03-07

    The hydrogen atom is one of the most important and influential model systems in modern physics. Attempts to understand its spectrum are inextricably linked to the early history and development of quantum mechanics. The hydrogen atom's stature lies in its simplicity and in the accuracy with which its spectrum can be measured and compared to theory. Today its spectrum remains a valuable tool for determining the values of fundamental constants and for challenging the limits of modern physics, including the validity of quantum electrodynamics and--by comparison with measurements on its antimatter counterpart, antihydrogen--the validity of CPT (charge conjugation, parity and time reversal) symmetry. Here we report spectroscopy of a pure antimatter atom, demonstrating resonant quantum transitions in antihydrogen. We have manipulated the internal spin state of antihydrogen atoms so as to induce magnetic resonance transitions between hyperfine levels of the positronic ground state. We used resonant microwave radiation to flip the spin of the positron in antihydrogen atoms that were magnetically trapped in the ALPHA apparatus. The spin flip causes trapped anti-atoms to be ejected from the trap. We look for evidence of resonant interaction by comparing the survival rate of trapped atoms irradiated with microwaves on-resonance to that of atoms subjected to microwaves that are off-resonance. In one variant of the experiment, we detect 23 atoms that survive in 110 trapping attempts with microwaves off-resonance (0.21 per attempt), and only two atoms that survive in 103 attempts with microwaves on-resonance (0.02 per attempt). We also describe the direct detection of the annihilation of antihydrogen atoms ejected by the microwaves.

  19. Modeling of thin films growth processes in the early stage for atoms with covalent bonds

    International Nuclear Information System (INIS)

    Tupik, V A; Margolin, V I; Su, Chu Trong

    2017-01-01

    Computer simulation for obtaining thin film’s growth process at an early stage with the proposed model of atoms with isotropic and anisotropic interactions been considered. Carrying out the procedure for analyzing the problem on the basis of the program being implemented, computer simulation of thin film growth processes has been carried out on several examples. The results of computer simulation of the growth process of thin film on a given substrate and an aggregate in a vacuum condition are shown. Some characteristic distributions of the obtained structure have been carried out to evaluate the proposed adequate model and to reflect the high complexity of thin films growth process. (paper)

  20. Quantum coherence dynamics of a three-level atom in a two-mode field

    International Nuclear Information System (INIS)

    Solovarov, N. K.

    2008-01-01

    The correlated dynamics of a three-level atom resonantly coupled to an electromagnetic cavity field is calculated (Λ, V, and L models). A diagrammatic representation of quantum dynamics is proposed for these models. As an example, Λ-atom dynamics is examined to demonstrate how the use of conventional von Neumann's reduction leads to internal decoherence (disentanglement-induced decoherence) and to the absence of atomic coherence under multiphoton excitation. The predicted absence of atomic coherence is inconsistent with characteristics of an experimentally observed atom-photon entangled state. It is shown that the correlated reduction of a composite quantum system proposed in [18] qualitatively predicts the occurrence and evolution of atomic coherence under multiphoton excitation if a seed coherence is introduced into any subsystem (the atom or a cavity mode)

  1. Continuous magnetic trapping of laser cooled atoms

    International Nuclear Information System (INIS)

    Bagnato, V.S.; Lafyatis, G.; Martin, A.G.; Raab, E.L.; Landry, J.; Ahmad-Bitar, R.N.; Pritchard, D.E.

    1987-01-01

    The authors present here initial results of the deceleration of a thermal atomic beam from -- 1000 to -- 100 m/s. The experiment was conducted in the 1.4-m long vertical superconducting solenoid which produced the slowing field. The fluorescence of the slowed atomic beam has been studied as a function of laser frequency. Figure 2 is a 12-GHz scan showing the fluorescence at a position 150 cm from the beginning of the solenoid. The wide peak corresponds to unslowed atoms with generally the initial velocity distribution. The second, narrower, peak corresponds to slowed atoms with a velocity of -- 150 m/s. Similar spectra have been obtained for various positions along the magnetic slower and trap. These data should allow better understanding of the cooling process and will be compared to computer models

  2. Assessment of ion-atom collision data for magnetic fusion plasma edge modelling

    International Nuclear Information System (INIS)

    Phaneuf, R.A.

    1990-01-01

    Cross-section data for ion-atom collision processes which play important roles in the edge plasma of magnetically-confined fusion devices are surveyed and reviewed. The species considered include H, He, Li, Be, C, O, Ne, Al, Si, Ar, Ti, Cr, Fe, Ni, Cu, Mo, W and their ions. The most important ion-atom collision processes occurring in the edge plasma are charge-exchange reactions. Excitation and ionization processes are also considered. The scope is limited to atomic species and to collision velocities corresponding to plasma ion temperatures in the 2-200 eV range. Sources of evaluated or recommended data are presented where possible, and deficiencies in the data base are indicated. 42 refs., 1 fig., 4 tabs

  3. Carbon nanotori as traps for atoms and ions

    International Nuclear Information System (INIS)

    Chan Yue; Cox, Barry J.; Hill, James M.

    2012-01-01

    Carbon nanotori surely represent an ideal location to trap both charged and uncharged atoms, since they are open, accessible and possess strong attractive energy. In this paper, we investigate the plausibility of carbon nanotori as atomic traps and we use the continuum approximation together with the Lennard-Jones potential to model the encapsulation of an atom or ion by a nanotorus. The critical geometric factors such as the minor and major radii, i.e. r and R of the nanotorus, for which the maximum interaction between the atom and the nanotorus occurs, are determined. For various atoms, assumed situated along the axis of the torus, the minimum potential energy between the atom and the nanotorus is calculated and compared, and shown to be approximately kηεσ 2 , where η is the uniform atomic density, ε and σ are the Lennard-Jones well depth and the van der Waals radius, respectively, and k is a universal non-dimensional constant with the approximate value -12.42. The results given in this paper might be used for future drug delivery and biosensing design.

  4. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    International Nuclear Information System (INIS)

    Stuyver, T.; Fias, S.; De Proft, F.; Geerlings, P.; Fowler, P. W.

    2015-01-01

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability

  5. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Stuyver, T.; Fias, S., E-mail: sfias@vub.ac.be; De Proft, F.; Geerlings, P. [ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel (Belgium); Fowler, P. W. [Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom)

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  6. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

    Science.gov (United States)

    Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  7. Lasers, light-atom interaction

    International Nuclear Information System (INIS)

    Cagnac, B.; Faroux, J.P.

    2002-01-01

    This book has a double purpose: first to explain in a way as simple as possible the interaction processes occurring between atoms and light waves, and secondly to help any scientist that needs further information to improve his knowledge of lasers. The content of this book has been parted into 3 more or less independent sections: 1) effect of an electromagnetic field on a 2-quantum state system, 2) operating mode of lasers in the framework of transition probabilities, and 3) calculation of the emitted wave. Einstein's phenomenological hypothesis has led to probability equations called rate equations, these equations do not give a true representation of the interaction process at the scale of the atom but this representation appears to be true on an average over a large population of atoms. Only quantum mechanics can describe accurately the light-atom interaction but at the cost of a far higher complexity. In the first part of the book quantum mechanics is introduced and applied under 2 simplifying hypothesis: -) the atom system has only 2 non-degenerate states and -) the intensity of the light wave is high enough to involve a large population of photons. Under these hypothesis, Rabi oscillations, Ramsey pattern and the splitting of Autler-Townes levels are explained. The second part is dedicated to the phenomenological model of Einstein that gives good results collectively. In the third part of the book, Maxwell equations are used to compute field spatial distribution that are currently found in experiments involving lasers. (A.C.)

  8. DFT reactivity indices in confined many-electron atoms + ∫

    Indian Academy of Sciences (India)

    Unknown

    Functional Theory (DFT) based global descriptors of chemical reactivity for atoms .... interesting due to its utility as a model in the wide variety of applications ... hydrogen atom at Rc = 2⋅0 au is expected to correspond to the energy value of ...

  9. Human factors in atomic power plant

    International Nuclear Information System (INIS)

    Kawano, Ryutaro

    1997-01-01

    To ensure safety should have priority over all other things in atomic power plants. In Chernobyl accident, however, various human factors including the systems for bulb check after inspection and communication, troubles in the interface between hardwares such as warning speakers and instruments, and their operators, those in education and training for operators and those in the general management of the plant have been pointed out. Therefore, the principles and the practical measures from the aspect of human factors in atomic power plants were discussed here. The word, ''human factor'' was given a definition in terms of the direct cause and the intellectual system. An explanatory model for human factors, model SHEL constructed by The Tokyo Electric Power Co., Ltd., Inc. was presented; the four letter mean software(S), hardware(H), environment(E) and liveware(L). In the plants of the company, systemic measures for human error factors are taken now in all steps not only for design, operation and repairing but also the step for safety culture. Further, the level required for the safety against atomic power is higher in the company than those in other fields. Thus, the central principle in atomic power plants is changing from the previous views that technology is paid greater importance to a view regarding human as most importance. (M.N.)

  10. The ALADDIN atomic physics database system

    International Nuclear Information System (INIS)

    Hulse, R.A.

    1990-01-01

    ALADDIN is an atomic physics database system which has been developed in order to provide a broadly-based standard medium for the exchange and management of atomic data. ALADDIN consists of a data format definition together with supporting software for both interactive searches as well as for access to the data by plasma modeling and other codes. 8AB The ALADDIN system is designed to offer maximum flexibility in the choice of data representations and labeling schemes, so as to support a wide range of atomic physics data types and allow natural evolution and modification of the database as needs change. Associated dictionary files are included in the ALADDIN system for data documentation. The importance of supporting the widest possible user community was also central to be ALADDIN design, leading to the use of straightforward text files with concatentated data entries for the file structure, and the adoption of strict FORTRAN 77 code for the supporting software. This will allow ready access to the ALADDIN system on the widest range of scientific computers, and easy interfacing with FORTRAN modeling codes, user developed atomic physics codes and database, etc. This supporting software consists of the ALADDIN interactive searching and data display code, together with the ALPACK subroutine package which provides ALADDIN datafile searching and data retrieval capabilities to user's codes

  11. The Pre-Service Science Teachers' Mental Models for Concept of Atoms and Learning Difficulties

    Science.gov (United States)

    Kiray, Seyit Ahmet

    2016-01-01

    The purpose of this study is to reveal the pre-service science teachers' difficulties about the concept of atoms. The data was collected from two different sources: The Draw an Atom Test (DAAT) and face-to-face interviews. Draw an atom test (DAAT) were administered to the 142 science teacher candidates. To elaborate the results, the researcher…

  12. Matter-wave scattering and guiding by atomic arrays

    International Nuclear Information System (INIS)

    Vaishnav, J. Y.; Walls, J. D.; Apratim, M.; Heller, E. J.

    2007-01-01

    We investigate the possibility that linear arrays of atoms can guide matter waves, much as fiber optics guide light. We model the atomic line as a quasi-one-dimensional array of s-wave point scatterers embedded in two-dimensions. Our theoretical study reveals how matter-wave guiding arises from the interplay of scattering phenomena with bands and conduction along the array. We discuss the conditions under which a straight or curved array of atoms can guide a beam focused at one end of the array

  13. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Nuri Yazdani

    2014-03-01

    Full Text Available Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD. Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.

  14. ALICE: A non-LTE plasma atomic physics, kinetics and lineshape package

    Science.gov (United States)

    Hill, E. G.; Pérez-Callejo, G.; Rose, S. J.

    2018-03-01

    All three parts of an atomic physics, atomic kinetics and lineshape code, ALICE, are described. Examples of the code being used to model the emissivity and opacity of plasmas are discussed and interesting features of the code which build on the existing corpus of models are shown throughout.

  15. Magnetic atom optics: mirrors, guides, traps, and chips for atoms

    Energy Technology Data Exchange (ETDEWEB)

    Hinds, E.A.; Hughes, I.G. [Sussex Centre for Optical and Atomic Physics, University of Sussex, Brighton (United Kingdom)

    1999-09-21

    For the last decade it has been possible to cool atoms to microkelvin temperatures ({approx}1 cm s{sup -1}) using a variety of optical techniques. Light beams provide the very strong frictional forces required to slow atoms from room temperature ({approx}500 m s{sup -1}). However, once the atoms are cold, the relatively weak conservative forces of static electric and magnetic fields play an important role. In our group we have been studying the interaction of cold rubidium atoms with periodically magnetized data storage media. Here we review the underlying principles of the forces acting on atoms above a suitably magnetized substrate or near current-carrying wires. We also summarize the status of experiments. These structures can be used as smooth or corrugated reflectors for controlling the trajectories of cold atoms. Alternatively, they may be used to confine atoms to a plane, a line, or a dot and in some cases to reach the quantum limit of confinement. Atoms levitated above a magnetized surface can be guided electrostatically by wires deposited on the surface. The flow and interaction of atoms in such a structure may form the basis of a new technology, 'integrated atom optics' which might ultimately be capable of realizing a quantum computer. (author)

  16. Three L-subshells atomic model to compute counting efficiency of electron-capture nuclides; Modelo con tres subcapas L para calcular la eficiencia de recuento de nucleidos que se desintegran por captura electronica

    Energy Technology Data Exchange (ETDEWEB)

    Grau, A.; Arcos, J. M. los

    1986-07-01

    The present paper develops a three L-subshell a and K, M-a hells atomic model in order to obtain the counting efficiency in liquid scintillation counting. Mathematical expressions are given to calculate the probabilities of 264 different atomic rearrangement way so as the corresponding effective energies. This new model will permit to test the influence of the different atomic and nuclear parameters upon the counting efficiency nuclides of low and medium atomic number decaying by electron capture. (Author) 8 refs.

  17. Interaction of antiprotons with Rb atoms and a comparison of antiproton stopping powers of the atoms H, Li, Na, K, and Rb

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Fischer, Nicolas; Saenz, Alejandro

    2009-01-01

    Ionization and excitation cross sections as well as electron-energy spectra and stopping powers of the alkali metal atoms Li, Na, K, and Rb colliding with antiprotons were calculated using a time-dependent channel-coupling approach. An impact-energy range from 0.25 to 4000 keV was considered....... The target atoms are treated as effective one-electron systems using a model potential. The results are compared with calculated cross sections for antiproton-hydrogen atom collisions....

  18. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation.

    Science.gov (United States)

    Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

    2017-03-09

    Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O 2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

  19. Atomic and Plasma-Material Interaction Data for Fusion. V. 16

    International Nuclear Information System (INIS)

    Braams, B.J.; Chung, H.-K.

    2014-03-01

    A wide variety of atomic, molecular, radiative and plasma-wall interaction processes involving a mixture of atoms, ions and molecules occur in the plasmas produced in nuclear fusion experiments. In the low temperature divertor and near wall region, molecules and molecular ions are formed. The plasma particles react with electrons and with each other. Plasma modelling requires cross-sections and rate coefficients for all these processes, and in addition spectral signatures to support interpretation of data from fusion experiments. The mission of the International Atomic Energy Agency Nuclear Data Section (IAEA/NDS) in the area of atomic and molecular data is to enhance the competencies of Member States in their research into nuclear fusion through the provision of internationally recommended atomic, molecular, plasma-material interaction and material properties databases. One mechanism by which the IAEA pursues this mission is the Coordinated Research Project (CRP). The present volume of Atomic and Plasma-Material Interaction Data for Fusion contains contributions from participants in the CRP 'Atomic and Molecular Data for Plasma Modelling' (2004-2008). This CRP was concerned with data for processes in the near wall and divertor plasma and plasma-wall interaction in fusion experiments, with focus on cross-sections for molecular reactions. Participants in the CRP came from 14 different institutes, many with strong ties to fusion plasma modelling and experiment. D. Humbert of the Nuclear Data Section was scientific secretary of the CRP. Participants' contributions for this volume were collected and refereed after the conclusion of the CRP

  20. Semiclassical approach to atomic decoherence by gravitational waves

    Science.gov (United States)

    Quiñones, D. A.; Varcoe, B. T. H.

    2018-01-01

    A new heuristic model of interaction of an atomic system with a gravitational wave (GW) is proposed. In it, the GW alters the local electromagnetic field of the atomic nucleus, as perceived by the electron, changing the state of the system. The spectral decomposition of the wave function is calculated, from which the energy is obtained. The results suggest a shift in the difference of the atomic energy levels, which will induce a small detuning to a resonant transition. The detuning increases with the quantum numbers of the levels, making the effect more prominent for Rydberg states. We performed calculations on the Rabi oscillations of atomic transitions, estimating how they would vary as a result of the proposed effect.

  1. Coherent and non coherent atom optics experiment with an ultra-narrow beam of metastable rare gas atoms; Experiences d'optique atomique coherente ou non avec un jet superfin d'atomes metastables de gaz rares

    Energy Technology Data Exchange (ETDEWEB)

    Grucker, J

    2007-12-15

    In this thesis, we present a new type of atomic source: an ultra-narrow beam of metastable atoms produced by resonant metastability exchange inside a supersonic beam of rare gas atoms. We used the coherence properties of this beam to observe the diffraction of metastable helium, argon and neon atoms by a nano-transmission grating and by micro-reflection-gratings. Then, we evidenced transitions between Zeeman sublevels of neon metastable {sup 3}P{sub 2} state due to the quadrupolar part of Van der Waals potential. After we showed experimental proofs of the observation of this phenomenon, we calculated the transition probabilities in the Landau - Zener model. We discussed the interest of Van der Waals - Zeeman transitions for atom interferometry. Last, we described the Zeeman cooling of the supersonic metastable argon beam ({sup 3}P{sub 2}). We have succeeded in slowing down atoms to speeds below 100 m/s. We gave experimental details and showed the first time-of-flight measurements of slowed atoms.

  2. CDW-EIS model for single-electron capture in ion-atom collisions involving multielectronic targets

    International Nuclear Information System (INIS)

    Abufager, P N; MartInez, A E; Rivarola, R D; Fainstein, P D

    2004-01-01

    A generalization of the continuum distorted wave eikonal initial state (CDW-EIS) approximation, for the description of single-electron capture in ion-atom collisions involving multielectronic targets is presented. This approximation is developed within the framework of the independent electron model taking particular care of the representation of the bound and continuum target states. Total cross sections for single-electron capture from the K-shell of He, Ne and Ar noble gases by impact of bare ions are calculated. Present results are compared to previous CDW-EIS ones and to experimental data

  3. Determination of Atomic Data Pertinent to the Fusion Energy Program

    International Nuclear Information System (INIS)

    Reader, J.

    2013-01-01

    We summarize progress that has been made on the determination of atomic data pertinent to the fusion energy program. Work is reported on the identification of spectral lines of impurity ions, spectroscopic data assessment and compilations, expansion and upgrade of the NIST atomic databases, collision and spectroscopy experiments with highly charged ions on EBIT, and atomic structure calculations and modeling of plasma spectra

  4. A phenomenological model for collisional coherence transfer in an optically pumped atomic system

    Energy Technology Data Exchange (ETDEWEB)

    Khanbekyan, K; Bevilaqua, G; Mariotti, E; Moi, L [Universita degli Studi di Siena, Siena, 53100 (Italy); Khanbekyan, A; Papoyan, A, E-mail: karen.khanbekyan@gmail.com [Institute for Physical Research, National Academy of Sciences, Ashtarak 2 (Armenia)

    2011-03-14

    We consider a dual {Lambda}-system under double laser excitation to investigate the possibility of indirect coherence transfer between atomic ground states through an excited state. The atomic system is excited by a frequency modulated pump laser and probed by a low-power cw laser. All the decoherence mechanisms are discussed and taken into account. Adjustment of parameters of the two radiations aimed at maximization of coherence transfer is addressed. The study can help to understand the phenomena as collisional transfer of coherence and can find application in the experimental realization of atomic sensors.

  5. Mechanism of yttrium atom formation in electrothermal atomization from metallic and metal-carbide surfaces of a heated graphite atomizer in atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Wahab, H.S.; Chakrabarti, C.L.

    1981-01-01

    Mechanism of Y atom formation from pyrocoated graphite, tantalum and tungsten metal surfaces of a graphite tube atomizer has been studied and a mechanism for the formation for Y atoms is proposed for the first time. (author)

  6. Atomic Physics 16: Sixteenth International Conference on Atomic Physics. Proceedings

    International Nuclear Information System (INIS)

    Baylis, W.E.; Drake, G.W.

    1999-01-01

    These proceedings represent papers presented at the 16th International Conference on Atomic Physics held in Windsor, Ontario, Canada, in August, 1998. The topics discussed included a wide array of subjects in atomic physics such as atom holography, alignment in atomic collisions, coulomb-interacting particles, muon experiments, x-rays from comets, atomic electron collisions in intense laser fields, spectroscopy of trapped ions, and Bose-Einstein condensates. This conference represents the single most important meeting world wide on fundamental advances in atomic physics. There were 30 papers presented at the conference,out of which 4 have been abstracted for the Energy, Science and Technology database

  7. Atomic forces between noble gas atoms, alkali ions, and halogen ions for surface interactions

    Science.gov (United States)

    Wilson, J. W.; Outlaw, R. A.; Heinbockel, J. H.

    1988-01-01

    The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base developed from analysis of the two-body potential data, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas surfaces and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

  8. Properties of excited xenon atoms in a plasma display panel

    International Nuclear Information System (INIS)

    Uhm, Han S.; Hong, Byoung H.; Oh, Phil Y.; Choi, Eun H.

    2009-01-01

    The luminance efficiency of a plasma display panel is directly related to the vacuum ultraviolet (VUV) light that is emitted from excited xenon (Xe) atoms and molecules. It is therefore necessary to investigate the properties of excited xenon atoms. This study presents experimental data associated with the behavior of excited xenon atoms in a PDP discharge cell and compares the data with the theoretical results obtained using an analytical model. The properties of excited xenon atoms in the discharge cells of a plasma display panel are investigated by measuring the excited atom density through the use of laser absorption spectroscopy. The density of the excited xenon atoms increases from zero, reaches its peak, and decreases with time in the discharge cells. The profile of the excited xenon atoms is also studied in terms of the xenon mole fraction. The typical density of the excited xenon atoms in the metastable state is on the order of 10 13 atoms per cubic cm.

  9. Single photon transport by a moving atom

    International Nuclear Information System (INIS)

    Afanasiev, A E; Melentiev, P N; Kuzin, A A; Yu Kalatskiy, A; Balykin, V I

    2017-01-01

    The results of investigation of photon transport through the subwavelength hole in the opaque screen by using single neutral atom are represented. The basis of the proposed and implemented method is the absorption of a photon by a neutral atom immediately before the subwavelength aperture, traveling of the atoms through the hole and emission of a photon on the other side of the screen. Realized method is the alternative approach to existing for photon transport through a subwavelength aperture: 1) self-sustained transmittance of a photon through the aperture according to the Bethe’s model; 2) extra ordinary transmission because of surface-plasmon excitation. (paper)

  10. Classical descriptions of the electron trajectories in the He atom

    International Nuclear Information System (INIS)

    Miko, A.; Toekesi, K.

    2006-01-01

    Complete text of publication follows. The classical-trajectory Monte Carlo method (CTMC) treats the atomic systems as small solar-systems, where the electrons are moving around the nucleus in properly chosen Kepler-orbits. It is also well known that the multi-electron classical atomic systems are instable due to the autoionization through electron-electron interactions. Therefore most of the classical descriptions use the so called independent particle approach, i.e. they neclect the electron-electron interactions. In the quasiclassical trajectory Monte Carlo method (QCTMC) appears a qualitative improvement of the classical description of the multi-electron atoms namely the electron-electron interaction is entirely taken into account by the help of the extra potentials providing the validations of the Pauli exclusion principle and the Heisenberg uncertainty principle. The extra potentials ensure that the multi electron atoms are stable even if all electron-electron interactions are taken into account. The extra potentials - representing the constrains - can be written in the following form [1] V τ -2 f(τp; ξ); where f is the monotonic decreasing function of the relative distance τ and momentum p and ξ is the constant characterized the given atomic state. Figure 1. shows the typical electron trajectories in the helium atom. The calculations were carried out using CTMC model when the electron-electron interaction is neglected (Fig. 1a). In this case the He atom is stable and the electron orbits are closed. However, when the electron-electron interaction is taken into account in the CTMC model the electron trajectories in the He atom show chaotic behavior and after a few cycles autoionization occurs (Fig. 1b). In the QCTMC model the electron trajectories are also closed and stable (Fig. 1c). (author)

  11. Contribution to the theory of atom interferometers

    International Nuclear Information System (INIS)

    Antoine, Ch.

    2004-12-01

    This work deals with the study of atom interferometers. It consists of theoretical developments and more practical parts (modeling). As regards modeling, this work explains how to obtain a general analytical expression of the fringes signal, which particularly accounts for the simultaneous action of all the inertial and gravitational fields whose representative potential is at most quadratic in position and momentum (rotations, accelerations, gradients of acceleration, gravitational waves...), as well as the dispersive structuring due to atomic beam splitters in the presence of such external fields (velocity selection, anomalous dispersion and Borrmann effect). From a theoretical point of view, this thesis develops new tools of atom optics. They deal with the propagation of matter waves in unspecified inertial and gravitational fields (extension of the ABCD formalism using first integral operators), the study of laser beam splitters in the presence of some of these fields (generalized ttt scheme, strong fields ttt modeling, generalized Borrmann effect...), as well as the highlight of symplectic invariants which are very useful for the interpretation and the simplification of the phase shift expression ('homologous paths' and 'four end points theorem'). (author)

  12. Theoretical calculation of saturated absorption for multilevel atoms

    International Nuclear Information System (INIS)

    O'Kane, T.J.; Scholten, R.E.; Farrell, P.M.

    1998-01-01

    We present the first theoretical saturated absorption spectra for general multi-level atoms, using a model based on extensions of the optical Bloch equations, and using Monte Carlo averaging of the absorption of individual atoms with random trajectories through a standing wave. We are for the first time able to accurately predict the merging of hyperfine and cross-over resonances due to intensity dependent phenomena such as power broadening. Results for 20-level sodium and 24-level rubidium models are presented and compared to experiment, demonstrating excellent agreement

  13. Atomic-Beam Magnetic Resonance Experiments at ISOLDE

    CERN Multimedia

    2002-01-01

    The aim of the atomic-beam magnetic resonance (ABMR) experiments at ISOLDE is to map the nuclear behaviour in wide regions of the nuclear chart by measuring nuclear spins and moments of ground and isomeric states. This is made through an investigation of the atomic hyperfine structure of free, neutral atoms in a thermal atomic-beam using radio-frequency techniques. On-line operation allows the study of short-lived nuclei far from the region of beta-stability.\\\\ \\\\ The ABMR experiments on the |2S^1 ^2 elements Rb, Cs, Au and Fr have been completed, and present efforts are directed towards the elements with an open p-shell and on the rare-earth elements.\\\\ \\\\ The experimental data obtained are compared with results from model calculations, giving information on the single-particle structure and on the nuclear shape parameters.

  14. Model calculation of the characteristic mass for convective and diffusive vapor transport in graphite furnace atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Bencs, László, E-mail: bencs.laszlo@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Laczai, Nikoletta [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Ajtony, Zsolt [Institute of Food Science, University of West Hungary, H-9200 Mosonmagyaróvár, Lucsony utca 15–17 (Hungary)

    2015-07-01

    A combination of former convective–diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass — m{sub 0}) in graphite furnace atomic absorption spectrometry (GFAAS). This approach encompasses the influence of forced convection of the internal furnace gas (mini-flow) combined with concentration diffusion of the analyte atoms on the residence time in a spatially isothermal furnace, i.e., the standard design of the transversely heated graphite atomizer (THGA). A couple of relationships for the diffusional and convectional residence times were studied and compared, including in factors accounting for the effects of the sample/platform dimension and the dosing hole. These model approaches were subsequently applied for the particular cases of Ag, As, Cd, Co, Cr, Cu, Fe, Hg, Mg, Mn, Mo, Ni, Pb, Sb, Se, Sn, V and Zn analytes. For the verification of the accuracy of the calculations, the experimental m{sub 0} values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm{sup 3} min{sup −1}) of the internal sheath gas during atomization. The theoretical and experimental ratios of m{sub 0}(mini-flow)-to-m{sub 0}(stop-flow) were closely similar for each study analyte. Likewise, the calculated m{sub 0} data gave a fairly good agreement with the corresponding experimental m{sub 0} values for stopped and mini-flow conditions, i.e., it ranged between 0.62 and 1.8 with an average of 1.05 ± 0.27. This indicates the usability of the current model calculations for checking the operation of a given GFAAS instrument and the applied methodology. - Highlights: • A calculation scheme for convective–diffusive vapor loss in GFAAS is described. • Residence time (τ) formulas were compared for sensitivity (m{sub 0}) in a THGA furnace. • Effects of the sample/platform dimension and dosing hole on τ were assessed. • Theoretical m{sub 0} of 18 analytes were

  15. Atomic force microscopy on domains in biological model membranes

    NARCIS (Netherlands)

    Rinia, H.A.

    2001-01-01

    This thesis describes the preparation and imaging of supported lipid bilayers, which can be regarded as biological modelmembranes, in the light of the formation of domains. The bilayers were prepared with either the Langmuir-Blodgett method, or with vesicle fusion. They were imaged with Atomic Force

  16. Phosphorus {delta}-doped silicon: mixed-atom pseudopotentials and dopant disorder effects

    Energy Technology Data Exchange (ETDEWEB)

    Carter, Damien J; Marks, Nigel A [Nanochemistry Research Institute, Curtin University, PO Box U1987, Perth WA 6845 (Australia); Warschkow, Oliver; McKenzie, David R, E-mail: d.carter@curtin.edu.au [Centre for Quantum Computer Technology, School of Physics, University of Sydney, Sydney, NSW 2006 (Australia)

    2011-02-11

    Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus {delta}-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling.

  17. An analytical model accounting for tip shape evolution during atom probe analysis of heterogeneous materials.

    Science.gov (United States)

    Rolland, N; Larson, D J; Geiser, B P; Duguay, S; Vurpillot, F; Blavette, D

    2015-12-01

    An analytical model describing the field evaporation dynamics of a tip made of a thin layer deposited on a substrate is presented in this paper. The difference in evaporation field between the materials is taken into account in this approach in which the tip shape is modeled at a mesoscopic scale. It was found that the non-existence of sharp edge on the surface is a sufficient condition to derive the morphological evolution during successive evaporation of the layers. This modeling gives an instantaneous and smooth analytical representation of the surface that shows good agreement with finite difference simulations results, and a specific regime of evaporation was highlighted when the substrate is a low evaporation field phase. In addition, the model makes it possible to calculate theoretically the tip analyzed volume, potentially opening up new horizons for atom probe tomographic reconstruction. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. The Belgian repository of fundamental atomic data and stellar spectra (BRASS). I. Cross-matching atomic databases of astrophysical interest

    Science.gov (United States)

    Laverick, M.; Lobel, A.; Merle, T.; Royer, P.; Martayan, C.; David, M.; Hensberge, H.; Thienpont, E.

    2018-04-01

    Context. Fundamental atomic parameters, such as oscillator strengths, play a key role in modelling and understanding the chemical composition of stars in the Universe. Despite the significant work underway to produce these parameters for many astrophysically important ions, uncertainties in these parameters remain large and can propagate throughout the entire field of astronomy. Aims: The Belgian repository of fundamental atomic data and stellar spectra (BRASS) aims to provide the largest systematic and homogeneous quality assessment of atomic data to date in terms of wavelength, atomic and stellar parameter coverage. To prepare for it, we first compiled multiple literature occurrences of many individual atomic transitions, from several atomic databases of astrophysical interest, and assessed their agreement. In a second step synthetic spectra will be compared against extremely high-quality observed spectra, for a large number of BAFGK spectral type stars, in order to critically evaluate the atomic data of a large number of important stellar lines. Methods: Several atomic repositories were searched and their data retrieved and formatted in a consistent manner. Data entries from all repositories were cross-matched against our initial BRASS atomic line list to find multiple occurrences of the same transition. Where possible we used a new non-parametric cross-match depending only on electronic configurations and total angular momentum values. We also checked for duplicate entries of the same physical transition, within each retrieved repository, using the non-parametric cross-match. Results: We report on the number of cross-matched transitions for each repository and compare their fundamental atomic parameters. We find differences in log(gf) values of up to 2 dex or more. We also find and report that 2% of our line list and Vienna atomic line database retrievals are composed of duplicate transitions. Finally we provide a number of examples of atomic spectral lines

  19. A low-cost vaporization-atomization system for atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Bruhn F, C.G.; Ambiado V, F.; Woerner V, R.

    1990-01-01

    A low-cost vaporization-atomization system for atomic absorption spectrometry is developed as an alternative to the use of a graphite furnace in electrothermal atomic absorption spectrometry. (Author)

  20. Offsetting the difficulties of the molecular model of atomic collisions in the intermediate velocity range

    International Nuclear Information System (INIS)

    Errea, L.F.; Mendez, L.; Riera, A.

    1991-01-01

    To offset the defective behavior of the molecular method of atomic collisions at intermediate energies, we propose a method to approximate the probability flux towards continuum and discrete states not included in the molecular basis. We check the degree of accuracy and limitations of the method for a model case where transition probabilities can be calculated exactly. An application to the benchmark case of He + +H + collisions is also presented, and yields complementary information on the properties of this approach

  1. Photoionization of atoms encapsulated by cages using the power-exponential potential

    International Nuclear Information System (INIS)

    Lin, C Y; Ho, Y K

    2012-01-01

    The systems of confined atoms in cages have received considerable attention for decades due to interesting phenomena arising from the effect of cage environment on the atom. For early theoretical work based on empirical model potentials, the Dirac δ-potential, i.e. the so-called bubble potential, and the attractive short-range spherical shell potential are conventionally used for the description of interaction between the valence electron of confined atom and the cage. In this work, the power-exponential potential with a flexible confining shape is proposed to model the cages. The methods of complex scaling in the finite-element discrete variable representation are implemented to investigate the hydrogen, hydrogen-like ions and alkali metals encapsulated by the cages. The energy spectrum varying with the confining well depth exhibits avoided crossings. The influence of cage on atomic photoionization leading to the oscillation behaviour or the so-called confinement resonances in cross sections is demonstrated in a variety of confined atomic systems. In comparisons with existing predictions using the Dirac δ-potential and the attractive short-range spherical shell potentials, our results show the significant influence of cage thickness and smooth shell boundary on the photoionization. The drastic changes of cross sections due to the character of cage are presented and discussed for the encaged lithium and sodium atoms. The present model is useful for clarifying the boundary effect of confining shell on the endohedral atoms. (paper)

  2. Atom localization via controlled spontaneous emission in a five-level atomic system

    International Nuclear Information System (INIS)

    Wang Zhiping; Yu Benli; Zhu Jun; Cao Zhigang; Zhen Shenglai; Wu Xuqiang; Xu Feng

    2012-01-01

    We investigate the one- and two-dimensional atom localization behaviors via spontaneous emission in a coherently driven five-level atomic system by means of a radio-frequency field driving a hyperfine transition. It is found that the detecting probability and precision of atom localization behaviors can be significantly improved via adjusting the system parameters. More importantly, the two-dimensional atom localization patterns reveal that the maximal probability of finding an atom within the sub-wavelength domain of the standing waves can reach unity when the corresponding conditions are satisfied. As a result, our scheme may be helpful in laser cooling or the atom nano-lithography via atom localization. - Highlights: ► One- and two-dimensional atom localization behaviors via spontaneous emission in five-level atoms are investigated. ► An assisting radio-frequency field is used to control the atom localization behaviors. ► High-precision and high-resolution two-dimensional atom localization can be realized in this scheme.

  3. Circuit QED with qutrits: Coupling three or more atoms via virtual-photon exchange

    Science.gov (United States)

    Zhao, Peng; Tan, Xinsheng; Yu, Haifeng; Zhu, Shi-Liang; Yu, Yang

    2017-10-01

    We present a model to describe a generic circuit QED system which consists of multiple artificial three-level atoms, namely, qutrits, strongly coupled to a cavity mode. When the state transition of the atoms disobeys the selection rules the process that does not conserve the number of excitations can happen determinatively. Therefore, we can realize coherent exchange interaction among three or more atoms mediated by the exchange of virtual photons. In addition, we generalize the one-cavity-mode mediated interactions to the multicavity situation, providing a method to entangle atoms located in different cavities. Using experimentally feasible parameters, we investigate the dynamics of the model including three cyclic-transition three-level atoms, for which the two lowest energy levels can be treated as qubits. Hence, we have found that two qubits can jointly exchange excitation with one qubit in a coherent and reversible way. In the whole process, the population in the third level of atoms is negligible and the cavity photon number is far smaller than 1. Our model provides a feasible scheme to couple multiple distant atoms together, which may find applications in quantum information processing.

  4. Three-atom clusters

    International Nuclear Information System (INIS)

    Pen'kov, F.M.

    1998-01-01

    The Born-Oppenheimer approximation is used to obtain an equation for the effective interaction in three atoms bound by a single electron. For low binding energies in an 'electron + atom' pair, long-range forces arise between the atoms, leading to bound states when the size of the three-atom cluster is a few tens of angstrom. A system made of alkali-metal atoms is considered as an example

  5. Cavity quantum electrodynamics with a Rydberg-blocked atomic ensemble

    DEFF Research Database (Denmark)

    Guerlin, Christine; Brion, Etienne; Esslinger, Tilman

    2010-01-01

    The realization of a Jaynes-Cummings model in the optical domain is proposed for an atomic ensemble. The scheme exploits the collective coupling of the atoms to a quantized cavity mode and the nonlinearity introduced by coupling to high-lying Rydberg states. A two-photon transition resonantly cou...

  6. Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

    Science.gov (United States)

    Ongonwou, F.; Tetchou Nganso, H. M.; Ekogo, T. B.; Kwato Njock, M. G.

    2016-12-01

    In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

  7. Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

    Energy Technology Data Exchange (ETDEWEB)

    Ongonwou, F., E-mail: fred.ongonwou@gmail.com [Département de Physique, Faculté des Sciences, Université des Sciences et Techniques de Masuku, B.P. 943 Franceville (Gabon); Tetchou Nganso, H.M., E-mail: htetchou@yahoo.com [Atoms and Molecules Laboratory, Centre for Atomic Molecular Physics and Quantum Optics (CEPAMOQ), Faculty of Science, University of Douala, P.O. Box 8580, Douala (Cameroon); Ekogo, T.B., E-mail: tekogo@yahoo.fr [Département de Physique, Faculté des Sciences, Université des Sciences et Techniques de Masuku, B.P. 943 Franceville (Gabon); Kwato Njock, M.G., E-mail: mkwato@yahoo.com [Atoms and Molecules Laboratory, Centre for Atomic Molecular Physics and Quantum Optics (CEPAMOQ), Faculty of Science, University of Douala, P.O. Box 8580, Douala (Cameroon)

    2016-12-15

    In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

  8. Non-local correlation and quantum discord in two atoms in the non-degenerate model

    International Nuclear Information System (INIS)

    Mohamed, A.-B.A.

    2012-01-01

    By using geometric quantum discord (GQD) and measurement-induced nonlocality (MIN), quantum correlation is investigated for two atoms in the non-degenerate two-photon Tavis–Cummings model. It is shown that there is no asymptotic decay for MIN while asymptotic decay exists for GQD. Quantum correlations can be strengthened by introducing the dipole–dipole interaction. The evolvement period of quantum correlation gets shorter with the increase in the dipole–dipole parameter. It is found that there exists not only quantum nonlocality without entanglement but also quantum nonlocality without quantum discord. Also, the MIN and GQD are raised rather than entanglement, and also with weak initial entanglement, there are MIN and entanglement in a interval of death quantum discord. - Highlights: ► Geometric quantum discord (GQD) and measurement induced nonlocality (MIN) are used to investigate the correlations of two two-level atoms. ► There is no asymptotic decay for MIN while asymptotic decay exists for GQD. ► Quantum correlations can be strengthened by introducing the dipole–dipole interaction. ► There exists not only quantum nonlocality without entanglement but also without discord. ► Weak initial entanglement leads to MIN and entanglement in intervals of death discord.

  9. Atomic structure of diamond {111} surfaces etched in oxygen water vapor

    International Nuclear Information System (INIS)

    Theije, F.K. de; Reedijk, M.F.; Arsic, J.; Enckevort, W.J.P. van; Vlieg, E.

    2001-01-01

    The atomic structure of the {111} diamond face after oxygen-water-vapor etching is determined using x-ray scattering. We find that a single dangling bond diamond {111} surface model, terminated by a full monolayer of -OH fits our data best. To explain the measurements it is necessary to add an ordered water layer on top of the -OH terminated surface. The vertical contraction of the surface cell and the distance between the oxygen atoms are generally in agreement with model calculations and results on similar systems. The OH termination is likely to be present during etching as well. This model experimentally confirms the atomic-scale mechanism we proposed previously for this etching system

  10. Schroedinger cat states and multilevel atoms

    International Nuclear Information System (INIS)

    Shore, B.W.; Knight, P.L.

    1993-01-01

    We demonstrate that the generalization of the two-level Jaynes-Cummings model (JCM) to an N-level atom leads to the creation of up to N macroscopically distinct field states. These field states are Schmidt-orthogonalized superpositions of Fock states. They correspond to macroscopic states of the field, attainable with large mean photon numbers. Unlike the situation with a two-level atom and a coherent-state field, which evolves into a macroscopic coherent superposition state (a Schrodinger cat), we find that when the additional levels participate strongly in the excitation (e.g all transitions are resonant with equal dipole moments) then the system does not evolve into a pure state. We will present some examples of special cases, giving insight into the behavior of three-level atoms and the two-level two-photon JCM

  11. Atomic-fluorescence spectrophotometry

    International Nuclear Information System (INIS)

    Bakhturova, N.F.; Yudelevich, I.G.

    1975-01-01

    Atomic-fluorescence spectrophotometry, a comparatively new method for the analysis of trace quantities, has developed rapidly in the past ten years. Theoretical and experimental studies by many workers have shown that atomic-fluorescence spectrophotometry (AFS) is capable of achieving a better limit than atomic absorption for a large number of elements. The present review examines briefly the principles of atomic-fluorescence spectrophotometry and the types of fluorescent transition. The excitation sources, flame and nonflame atomizers, used in AFS are described. The limits of detection achieved up to the present, using flame and nonflame methods of atomization are given

  12. Optically polarized atoms understanding light-atom interactions

    CERN Document Server

    Auzinsh, Marcis; Rochester, Simon M

    2010-01-01

    This book is addressed at upper-level undergraduate and graduate students involved in research in atomic, molecular, and optical Physics. It will also be useful to researchers practising in this field. It gives an intuitive, yet sufficiently detailed and rigorous introduction to light-atom interactions with a particular emphasis on the symmetry aspects of the interaction, especially those associated with the angular momentum of atoms and light. The book will enable readers to carryout practical calculations on their own, and is richly illustrated with examples drawn from current research topic

  13. Metal screen retention for thoron daughter free atoms and atoms attached to condensation nuclei

    International Nuclear Information System (INIS)

    Cash, W.; Webb, J.; Fitts, D.; Skrable, K.W.; Chabot, G.E.

    1978-01-01

    Metal support screens available in a 47 mm commercial filter holder (model F3052-4, available from Scientific Products, Bedford, MA) assembly were tested for retention of thoron daughter atoms and atoms attached to condensation nuclei as a function of the flow rate of the carrier air stream. Sources of Pb-212 were generated on the surface of a metal disk by exposing the disk to thoron emanation generated from a special preparation of Th-228. This source of Pb-212, in transient equilibrium with its daughters, was placed in a flow through chamber connected in series to two of the metal screens backed by a glass fiber filter. Most of the recoil product radioactivity emitted from the Pb-212 source and collected on the screens was due to single atoms of Tl-208, which is born by alpha decay of Bi-212 with a recoil energy of 116 keV. Some free atoms of Bi-212 were also observed. Alpha autoradiographs of Filter samples placed on the downstream side of the two metal screens gave proof of the existence of Pb-212 aggregates through their alpha star images. These aggregate recoil particles were found to have a much higher penetration through the screens than free atoms of Tl-208 and Bi-212. Penetration of Tl-208 atoms and ions decreased exponentially as the inverse of the carrier air flow rate. Penetration varied from 0.047 at 0.088 cfm to 0.661 at 2.47 cfm. Atoms of Pb-212 attached to condensation nuclei were obtained by passing thoron into a reaction chamber containing naturally occurring condensation nuclei from the laboratory. The retention for these attached species varied both as a function of the flow rate and the age of the aerosol. The maximum retention varied from 0.525% at 6.38 cfm to 3.5% at 0.636 cfm for respective delay times of 120 and 30 minutes post the introduction of the thoron into the reaction chamber. A system consisting of a single screen backed by a glass fiber filter may be used to obtain the numbers of radon or thoron daughter free atoms and attached

  14. Implementing Deutsch-Jozsa algorithm using light shifts and atomic ensembles

    International Nuclear Information System (INIS)

    Dasgupta, Shubhrangshu; Biswas, Asoka; Agarwal, G.S.

    2005-01-01

    We present an optical scheme to implement the Deutsch-Jozsa algorithm using ac Stark shifts. The scheme uses an atomic ensemble consisting of four-level atoms interacting dispersively with a field. This leads to a Hamiltonian in the atom-field basis which is quite suitable for quantum computation. We show how one can implement the algorithm by performing proper one- and two-qubit operations. We emphasize that in our model the decoherence is expected to be minimal due to our usage of atomic ground states and freely propagating photon

  15. Collision assisted Zeeman cooling with multiple types of atoms

    Science.gov (United States)

    Hamilton, Mathew S.; Wilson, Rebekah F.; Roberts, Jacob L.

    2014-01-01

    Through a combination of spin-exchange collisions in a magnetic field and optical pumping, it is possible to cool a gas of atoms without requiring the loss of atoms from the gas. This technique, collision assisted Zeeman cooling (CAZ), was developed theoretically assuming a single atomic species [G. Ferrari, Eur. Phys. J. D 13, 67 (2001)]. We have extended this cooling technique to a system of two atomic species rather than just one and have developed a simple analytic model describing the cooling rate. We find that the two-isotope CAZ cooling scheme has a clear theoretical advantage in systems that are reabsorption limited.

  16. Los Alamos Opacities: Transition from LEDCOP to ATOMIC

    International Nuclear Information System (INIS)

    Magee, N.H.; Abdallah, J.; Colgan, J.; Hakel, P.; Kilcrease, D.P.; Mazevet, S.; Sherrill, M.; Fontes, C.J.; Zhang, H.L.

    2004-01-01

    This paper discusses the development of the ATOMIC code, a new low to mid Z opacity code, which will replace the current Los Alamos low Z opacity code LEDCOP. The ATOMIC code is based on the FINE code, long used by the Los Alamos group for spectral comparisons in local thermodynamic equilibrium (LTE) and for non-LTE calculations, utilizing the extensive databases from the atomic physics suite of codes based on the work of R. D. Cowan. Many of the plasma physics packages in LEDCOP, such as line broadening and free-free absorption, are being transferred to the new ATOMIC code. A new equation of state (EOS) model is being developed to allow higher density calculations than were possible with either the FINE or LEDCOP codes. Extensive modernization for both ATOMIC and the atomic physics code suites, including conversion to Fortran 90 and parallelization, are under way to speed up the calculations and to allow the use of expanded databases for both the LTE opacity tables and the non-LTE calculations. Future plans will be outlined, including considerations for new generation opacity tables

  17. Calculating trajectories for atoms in near-resonant lightfields

    International Nuclear Information System (INIS)

    Scholten, R.E.; O' Kane, T.J.; Mackin, T.R.; Hunt, T.A.; Farrell, P.M.

    1999-01-01

    We review several methods for calculating the time development of the internal state and the external motion of atoms in near-resonant light fields, with emphasis on studying the focussing of atomic beams into microscopic and potentially nanoscopic patterns. Three different approaches are considered: two-level semiclassical, multi-level semiclassical, and the Monte Carlo wavefunction method. The two-level semiclassical technique of McClelland and Scheinfein (1991) and McClelland (1995) is extended to three dimensions, and used to calculate the trajectories of atoms and the imaging properties of a simple lens formed from a near-resonant travelling TEM 01 mode laser. The model is then extended to multi-level atoms, where we calculate the density matrix for the internal state of a sample of thermal atoms in a standing wave, and show how cooling processes can be simulated. Finally, we use the Monte Carlo wavefunction method to calculate the internal state of the atom, and compare the results and required computation time to those of the multi-level semiclassical technique. (authors)

  18. (e,2e) spectroscopy: from atoms to solids

    Energy Technology Data Exchange (ETDEWEB)

    Vos, M.; McCarthy, I.E.

    1994-11-01

    This paper describes briefly the theory of (e,2e) of atoms and molecules. Subsequently, introduces a simple model for a one-dimensional crystal. The (e,2e) spectra is calculated as would be measured for this hypothetical case, and use this model to make a link between (e,2e) spectroscopy as applied to atoms and molecules and this technique as applied to solids. Slight modifications of the model allow for the simulation of the effects of different band-structures on the (e,2e) spectra. Special attention is paid to the difference in the type of information obtained from (e,2e) spectroscopy and that obtained from angular resolved photo emission. 19 refs., 9 figs.

  19. Atomic size effect on critical cooling rate and glass formation

    International Nuclear Information System (INIS)

    Jalali, Payman; Li Mo

    2005-01-01

    Atomic size effect on critical cooling rate and glass formability in a model binary system is investigated using molecular dynamics simulation. To isolate atomic size effect from the rest of the factors that critically influence the glass formation, a hard sphere model is employed in conjunction with a newly developed densification method. The glass formability is defined as a set of optimal conditions that result in the slowest cooling rate of the glass-forming liquid. Critical cooling rates are identified from extensive molecular dynamics simulations. A kinetic glass-forming diagram is mapped out that marks the boundary between the glass-forming regions and competing crystalline phases in terms of the parameters of the atomic size ratio and alloy concentration. It is found that the potency of the atomic size difference on glass formation is influenced greatly by the competing metastable and equilibrium crystalline phases in the system, and the kinetic processes leading to the formation of these phases. The mechanisms of the atomic size effect on topological instability of crystal packing and glass formation are discussed

  20. Stimulated transitions in resonant atom Majorana mixing

    Science.gov (United States)

    Bernabéu, José; Segarra, Alejandro

    2018-02-01

    Massive neutrinos demand to ask whether they are Dirac or Majorana particles. Majorana neutrinos are an irrefutable proof of physics beyond the Standard Model. Neutrinoless double electron capture is not a process but a virtual Δ L = 2 mixing between a parent A Z atom and a daughter A ( Z - 2) excited atom with two electron holes. As a mixing between two neutral atoms and the observable signal in terms of emitted two-hole X-rays, the strategy, experimental signature and background are different from neutrinoless double beta decay. The mixing is resonantly enhanced for almost degeneracy and, under these conditions, there is no irreducible background from the standard two-neutrino channel. We reconstruct the natural time history of a nominally stable parent atom since its production either by nature or in the laboratory. After the time periods of atom oscillations and the decay of the short-lived daughter atom, at observable times the relevant "stationary" states are the mixed metastable long-lived state and the non-orthogonal short-lived excited state, as well as the ground state of the daughter atom. We find that they have a natural population inversion which is most appropriate for exploiting the bosonic nature of the observed atomic transitions radiation. Among different observables of the atom Majorana mixing, we include the enhanced rate of stimulated X-ray emission from the long-lived metastable state by a high-intensity X-ray beam: a gain factor of 100 can be envisaged at current XFEL facilities. On the other hand, the historical population of the daughter atom ground state can be probed by exciting it with a current pulsed optical laser, showing the characteristic absorption lines: the whole population can be excited in a shorter time than typical pulse duration.

  1. Decay of long-lived autoionization atomic states in atom collisions

    International Nuclear Information System (INIS)

    Krakov, B.G.

    1994-01-01

    Radiationless decay of long-lived autoionization states of helium atoms in atom collisions is investigated. It is shown that the states may decay in atom collisions due to softening of the selection rules

  2. Hot atom chemistry of monovalent atoms in organic condensed phases

    International Nuclear Information System (INIS)

    Stoecklin, G.

    1975-01-01

    The advantages and disadvantages of hot atom studies in condensed organic phases are considered, and recent advances in condensed phase organic hot atom chemistry of recoil tritium and halogen atoms are discussed. Details are presented of the present status and understanding of liquid phase hot atom chemistry and also that of organic solids. The consequences of the Auger effect in condensed organic systems are also considered. (author)

  3. Noise in strong laser-atom interactions: Phase telegraph noise

    International Nuclear Information System (INIS)

    Eberly, J.H.; Wodkiewicz, K.; Shore, B.W.

    1984-01-01

    We discuss strong laser-atom interactions that are subjected to jump-type (random telegraph) random-phase noise. Physically, the jumps may arise from laser fluctuations, from collisions of various kinds, or from other external forces. Our discussion is carried out in two stages. First, direct and partially heuristic calculations determine the laser spectrum and also give a third-order differential equation for the average inversion of a two-level atom on resonance. At this stage a number of general features of the interaction are able to be studied easily. The optical analog of motional narrowing, for example, is clearly predicted. Second, we show that the theory of generalized Poisson processes allows laser-atom interactions in the presence of random telegraph noise of all kinds (not only phase noise) to be treated systematically, by means of a master equation first used in the context of quantum optics by Burshtein. We use the Burshtein equation to obtain an exact expression for the two-level atom's steady-state resonance fluorescence spectrum, when the exciting laser exhibits phase telegraph noise. Some comparisons are made with results obtained from other noise models. Detailed treatments of the effects ofmly jumps, or as a model of finite laser bandwidth effects, in which the laser frequency exhibits random jumps. We show that these two types of frequency noise can be distinguished in light-scattering spectra. We also discuss examples which demonstrate both temporal and spectral motional narrowing, nonexponential correlations, and non-Lorentzian spectra. Its exact solubility in finite terms makes the frequency-telegraph noise model an attractive alternative to the white-noise Ornstein-Uhlenbeck frequency noise model which has been previously applied to laser-atom interactions

  4. Ab initio calculation atomics ground state wave function for interactions Ion- Atom

    International Nuclear Information System (INIS)

    Shojaee, F.; Bolori zadeh, M. A.

    2007-01-01

    Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

  5. Cascade processes in kaonic and muonic atoms

    International Nuclear Information System (INIS)

    Faifman, M.P.; Men'shikov, L.I.

    2003-01-01

    Cascade processes in exotic (kaonic and muonic) hydrogen/deuterium have been studied with the quantum-classical Monte Carlo code (QCMC) developed for 'ab initio' - calculations. It has been shown that the majority of kaonic hydrogen atoms during cascade are accelerated to high energies E ∼ 100 eV, which leads to a much lower value for the calculated yields Y of x-rays than predicted by the 'standard cascade model'. The modified QCMC scheme has been applied to the study of the cascade in μp and μd muonic atoms. A comparison of the calculated yields for K-series x-rays with experimental data directly indicates that the molecular structure of the hydrogen target and new types of non-radiative transitions are essential for the light muonic atoms, while they are negligible for heavy (kaonic) atoms. These processes have been considered and estimates of their probabilities are presented. (author)

  6. Model polymer etching and surface modification by a time modulated RF plasma jet: role of atomic oxygen and water vapor

    Science.gov (United States)

    Luan, P.; Knoll, A. J.; Wang, H.; Kondeti, V. S. S. K.; Bruggeman, P. J.; Oehrlein, G. S.

    2017-01-01

    The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O2 and 1% air plasma and OH for Ar/1% H2O plasma, play an essential role for polymer etching. For O2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzle-surface distance increases. The etching reaction probability of an O atom ranging from 10-4 to 10-3 is consistent with low pressure plasma research. We also find that adding O2 and H2O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O2/H2O plasma.

  7. Atomic switches: atomic-movement-controlled nanodevices for new types of computing

    International Nuclear Information System (INIS)

    Hino, Takami; Hasegawa, Tsuyoshi; Terabe, Kazuya; Tsuruoka, Tohru; Nayak, Alpana; Ohno, Takeo; Aono, Masakazu

    2011-01-01

    Atomic switches are nanoionic devices that control the diffusion of metal cations and their reduction/oxidation processes in the switching operation to form/annihilate a metal atomic bridge, which is a conductive path between two electrodes in the on-state. In contrast to conventional semiconductor devices, atomic switches can provide a highly conductive channel even if their size is of nanometer order. In addition to their small size and low on-resistance, their nonvolatility has enabled the development of new types of programmable devices, which may achieve all the required functions on a single chip. Three-terminal atomic switches have also been developed, in which the formation and annihilation of a metal atomic bridge between a source electrode and a drain electrode are controlled by a third (gate) electrode. Three-terminal atomic switches are expected to enhance the development of new types of logic circuits, such as nonvolatile logic. The recent development of atomic switches that use a metal oxide as the ionic conductive material has enabled the integration of atomic switches with complementary metal-oxide-semiconductor (CMOS) devices, which will facilitate the commercialization of atomic switches. The novel characteristics of atomic switches, such as their learning and photosensing abilities, are also introduced in the latter part of this review. (topical review)

  8. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  9. Mesonic atom production in high-energy nuclear collisions

    International Nuclear Information System (INIS)

    Wakai, M.; Bando, H.; Sano, M.

    1987-08-01

    The production probability of π-mesonic atom in high-energy nuclear collisions is estimated by a coalescence model. The production cross section is calculated for p + Ne and Ne + Ne systems at 2.1 GeV/A and 5.0 GeV/A beam energy. It is shown that nuclear fragments with larger charge numbers have the advantage in the formation of π-mesonic atoms. The cross section is proportional to Z 3 and of the order of magnitude of 1 ∼ 10 μb in all the above cases. The production cross sections of K-mesonic atoms are also estimated. (author)

  10. Floquet Engineering of Correlated Tunneling in the Bose-Hubbard Model with Ultracold Atoms.

    Science.gov (United States)

    Meinert, F; Mark, M J; Lauber, K; Daley, A J; Nägerl, H-C

    2016-05-20

    We report on the experimental implementation of tunable occupation-dependent tunneling in a Bose-Hubbard system of ultracold atoms via time-periodic modulation of the on-site interaction energy. The tunneling rate is inferred from a time-resolved measurement of the lattice site occupation after a quantum quench. We demonstrate coherent control of the tunneling dynamics in the correlated many-body system, including full suppression of tunneling as predicted within the framework of Floquet theory. We find that the tunneling rate explicitly depends on the atom number difference in neighboring lattice sites. Our results may open up ways to realize artificial gauge fields that feature density dependence with ultracold atoms.

  11. Bloch Oscillations in the Chains of Artificial Atoms Dressed with Photons

    Directory of Open Access Journals (Sweden)

    Ilay Levie

    2018-06-01

    Full Text Available We present a model of one-dimensional chain of two-level artificial atoms driven with DC field and quantum light simultaneously in a strong coupling regime. The interaction of atoms with light leads to electron-photon entanglement (dressing of the atoms with light. The driving via dc field leads to the Bloch oscillations (BO in the chain of dressed atoms. We consider the mutual influence of dressing and BO and show that scenario of oscillations dramatically differs from predicted by the Jaynes-Cummings and Bloch-Zener models. We study the evolution of the population inversion, tunneling current, photon probability distribution, mean number of photons, and photon number variance, and show the influence of BO on the quantum-statistical characteristics of light. For example, the collapse-revivals picture and vacuum Rabi-oscillations are strongly modulated with Bloch frequency. As a result, quantum properties of light and degree of electron-photon entanglement become controllable via adiabatic dc field turning. On the other hand, the low-frequency tunneling current depends on the quantum light statistics (in particular, for coherent initial state it is modulated accordingly the collapse-revivals picture. The developed model is universal with respect to the physical origin of artificial atom and frequency range of atom-light interaction. The model is adapted to the 2D-heterostructures (THz frequencies, semiconductor quantum dots (optical range, and Josephson junctions (microwaves. The data for numerical simulations are taken from recently published experiments. The obtained results open a new way in quantum state engineering and nano-photonic spectroscopy.

  12. Performance investigation on the ultrasonic atomization liquid desiccant regeneration system

    International Nuclear Information System (INIS)

    Yang, Zili; Zhang, Kaisheng; Hwang, Yunho; Lian, Zhiwei

    2016-01-01

    Highlights: • We applied ultrasonic atomization technology to boost liquid desiccant regeneration. • We established a novel UARS and made a thorough study on its performance. • We developed a performance prediction model for UARS and validated its accuracy. • The necessary regeneration temperature dropped significantly (4.4 °C) in UARS. • Energy consumption for regenerating desiccant was reduced greatly (60.4%) in UARS. - Abstract: Liquid desiccant dehumidification systems have accumulated considerable research interest in recent years for their great energy saving potential in buildings. Within the system, the regenerator recovering liquid desiccant plays a major role in its performance. When the ultrasonic atomization technology is applied to atomize the desiccant solution into numerous tiny droplets with diameters around 50 μm, the regeneration process could be greatly enhanced. To validate this approach, a novel ultrasonic atomization liquid desiccant regeneration system (UARS) was studied in this work. An Ideal Regeneration Model (IRM) was developed to predict the regeneration performance of the UARS. Additionally, thorough experiments were carried out to validate the model under different operating conditions of the desiccant solution and air stream. The model predicted values and the experimental results coincided, with the average deviation less than 7.9%. The performance of UARS was compared with other regeneration systems from the open literature, while a case study was conducted for the power consumption and energy saving potential of UARS. It was found that the ultrasonic atomization technology enabled utilization of lower-grade energy for desiccant regeneration with the regeneration temperature lowered as much as 4.4 °C. In addition, a considerable energy saving potential of up to 23.4% could be achieved by the UARS for regenerating per unit mass flow of desiccant solution, while the power consumption of the ultrasonic atomization system

  13. Linear-chain model to explain density of states and Tsub(c) changes with atomic ordering

    International Nuclear Information System (INIS)

    Junod, A.

    1978-01-01

    The effect of long-range atomic order on the electronic density of states has been recalculated for the A15-type structure within the linear-chain model. It is found that a defect concentration c reduces the density of states at the Fermi level by a factor (1 + c/c 0 )(c/c 0 ) -3 [ln(1 + c/c 0 )] 3 . This result is in qualitative agreement with experimental data on the specific heat, magnetic susceptibility and superconducting transition temperature of V 3 Au. (author)

  14. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

    This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

  15. Atomic reactor thermal engineering

    International Nuclear Information System (INIS)

    Kim, Gwang Ryong

    1983-02-01

    This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.

  16. Ionization of Rydberg atoms by the kicks of half-cycle pulses

    Indian Academy of Sciences (India)

    Rydberg atom; half-cycle pulses; ionization; quantum mechanical model. ... packet which represents a non-stationary quantum state formed by coherent ...... Wetzels, Impulsive interactions of half cycle pulse radiation with Rydberg atoms, Ph.D.

  17. Behaviour of tunnelling transition rate of argon atom exposed to ...

    Indian Academy of Sciences (India)

    in the strong laser field ionization of atoms and molecules. ... state in the discrete spectrum and the final state in the continuum of a quantum system in ... In this paper we used the ADK model to describe the tunnel ionization of atoms and.

  18. The relativistic Scott correction for atoms and molecules

    DEFF Research Database (Denmark)

    Solovej, Jan Philip; Sørensen, Thomas Østergaard; Spitzer, Wolfgang L.

    We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here are of s......We prove the first correction to the leading Thomas-Fermi energy for the ground state energy of atoms and molecules in a model where the kinetic energy of the electrons is treated relativistically. The leading Thomas-Fermi energy, established in [25], as well as the correction given here...... are of semi-classical nature. Our result on atoms and molecules is proved from a general semi-classical estimate for relativistic operators with potentials with Coulomb-like singularities. This semi-classical estimate is obtained using the coherent state calculus introduced in [36]. The paper contains...

  19. Experimental physics. Vol. 5. Quanta, atoms, nuclei, particles; Experimentalphysik. Bd. 5. Quanten, Atome, Kerne, Teilchen

    Energy Technology Data Exchange (ETDEWEB)

    Pfeiler, Wolfgang [Wien Univ. (Austria). Fakultaet fuer Physik

    2017-07-01

    The following topics are dealt with: Photo- and Compton effect, photon, particle as wave, de Broglie wavelength, self-interference, dispersion relation, wavepacket, probability interpretation, uncertainty relations, occupation inversion, laser condition, tunnel effect, harmonic oscillator, hydrogen atom, quantum numbers, energy levels, electron spin, fine structure, Zeeman effect, periodic system, nuclear properties, binding energy, nuclear magnetism, nuclear models, radioactive decay, nuclear reactions, nuclear fission, nuclear energy, nuclear fusion, dosimetry, elementary particles, conservation laws, quark model, standard model, cosmology (Hubble law, cosmic background radiation, darkmatter, critical mass density, cosmological standard model), Moessbauer effect.

  20. A Waveguide Platform for Collective Light-Atom Interaction

    DEFF Research Database (Denmark)

    Sørensen, Heidi Lundgaard

    is compared against a prediction derived from a numerical model build upon an easy experimental calibration of the viscosity profile within the heater. Very good agreement between the modeled and measured fiber shape is found. We next study the coherent back-scattering off atoms confined as two one......-dimensional strings in the evanescent field of a tapered optical fiber. By applying a near-resonant standing wave field, the atoms are arranged into a periodic Bragg structure in close analogy to a photo-refractive medium with a refractive index grating. We observe more than 10% power reflection off about 1000...