WorldWideScience

Sample records for atomic models

  1. "Bohr's Atomic Model."

    Science.gov (United States)

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  2. Nuclear and atomic models

    International Nuclear Information System (INIS)

    A theorem concerning fermion interaction is postulated and applied to the problems of atomic (electronic) and nuclear physics. Model building based solely upon the postulate that adjacent like fermions must be singlet paired accounts for the closed shells of both nuclear and atomic structure. The implied antiferromagnetic FCC lattice of protons and neutrons in alternating layers has been found by previous workers to be the lowest-energy solid configuration of nuclear matter (N = P). The buildup of the FCC lattice from a central tetrahedron reproduces all of the shells and subshells of the isotropic harmonic oscillator, which is the basis for the shell model. In atomic structure, the singlet pairing of adjacent electrons implies closed-shell structures uniquely at the six noble gases and the three noble metals, Ni, Pd, and Pt. The basis for the postulate concerning fermions is found in terms of classical electrodynamics; it is a microscopic corollary of Biot-Savart's law that parallel currents attract whereas antiparallel currents repel. (author)

  3. Atom-in-jellium models

    International Nuclear Information System (INIS)

    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

  4. "Electronium": A Quantum Atomic Teaching Model.

    Science.gov (United States)

    Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

    2002-01-01

    Outlines an alternative atomic model to the probability model, the descriptive quantum atomic model Electronium. Discusses the way in which it is intended to support students in learning quantum-mechanical concepts. (Author/MM)

  5. Extensions to the two atom blocking model

    International Nuclear Information System (INIS)

    This paper contains viewgraphs on the use of the blocking model to describe atom-atom collisions in solids. Experimental results on two particle emissions for attractive and repulsive coulomb potentials are given

  6. The Completeness Criterion in Atomic Modeling

    Science.gov (United States)

    Liedahl, Duane A.

    2000-10-01

    I discuss two variations on the completeness theme in atomic modeling; missing lines as they affect the performance of spectral synthesis codes, and missing configurations as they affect the theoretical emissivities of bright lines, with emphasis on the latter. It is shown that the detrimental effects of working with incomplete atomic models can overshadow those brought about by working with less-than-perfect atomic rates. Atomic models can be brought up to an acceptable level of completeness in a fairly straightforward manner, and on a reasonably short timescale, whereas the long-term goal of comprehensive accuracy is unlikely to be reached on the timescale of the current generation of X-ray observatories. A near-term, albeit imperfect, solution is to hybridize atomic models used to synthesize spectra. A hybrid atomic model is one for which a large-scale atomic model, in which completeness is achieved at the expense of accuracy, is augmented with more accurate atomic quantities as they become available.

  7. Atomic modeling of the plasma EUV sources

    Science.gov (United States)

    Sasaki, Akira; Sunahara, Atsushi; Furukawa, Hiroyuki; Nishihara, Katsunobu; Nishikawa, Takeshi; Koike, Fumihiro; Tanuma, Hajime

    2009-09-01

    We present the development of population kinetics models for tin plasmas that can be employed to design an EUV source for microlithography. The atomic kinetic code is constrained for the requirement that the model must be able to calculate spectral emissivity and opacity that can be used in radiation hydrodynamic simulations. Methods to develop compact and reliable atomic model with an appropriate set of atomic states are discussed. Specifically, after investigation of model dependencies and comparison experiment, we improve the effect of configuration interaction and the treatment of satellite lines. Using the present atomic model we discuss the temperature and density dependencies of the emissivity, as well as conditions necessary to obtain high efficiency EUV power at λ = 13.5 nm.

  8. Ion-Atom and Atom-Atom Collisional Processes and Modeling of Stellar Atmospheres

    Science.gov (United States)

    Mihajlov, A. A.; Ignjatovic, Lj. M.; Sreckovic, V. A.; Dimitrijevic, M. S.; Dimitrijevic, M. S.

    2015-09-01

    We report the results obtained in our previous works on the influence of two groups of collisional processes (ion--atom and atom--atom) on the optical and kinetic properties of weakly ionised plasma. The first group includes radiative processes of the photodissociation/association type and radiative charge exchange, the second one -- chemi-ionisation/recombination processes. The effect of the radiative processed is assessed by comparing their intensities with those of the known competing processed in application to the solar photosphere and to the photospheres of DB white dwarfs. The studied 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 with an effective temperature of 3800~K) 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 PHOENIX code, which generates the model of the considered atmosphere. The reported results demonstrate the unquestionable influence of the considered radiative and chemi- ionisation/recombination processes on the optical properties and on the kinetics of the weakly ionised layers in stellar atmospheres. It can be expected that the reported results will be a sufficient reason for including these processes in the models of stellar atmospheres.

  9. Tight Binding Models in Cold Atoms Physics

    Science.gov (United States)

    Zakrzewski, J.

    2007-05-01

    Cold atomic gases placed in optical lattice potentials offer a unique tool to study simple tight binding models. Both the standard cases known from the condensed matter theory as well as novel situations may be addressed. Cold atoms setting allows for a precise control of parameters of the systems discussed, stimulating new questions and problems. The attempts to treat disorder in a controlled fashion are addressed in detail.

  10. Atomic model of liquid pure Fe

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Using a θ-θX-ray diffractometer, the liquid structure of pure Fewas investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.

  11. 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

  12. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    Science.gov (United States)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  13. Making It Visual: Creating a Model of the Atom

    Science.gov (United States)

    Pringle, Rose M.

    2004-01-01

    This article describes a lesson in which students construct Bohr's planetary model of the atom. Niels Bohr's atomic model provides a framework for discussing with middle and high school students the historical development of our understanding of the structure of the atom. The model constructed in this activity will enable students to visualize the…

  14. Computer Model Of Fragmentation Of Atomic Nuclei

    Science.gov (United States)

    Wilson, John W.; Townsend, Lawrence W.; Tripathi, Ram K.; Norbury, John W.; KHAN FERDOUS; Badavi, Francis F.

    1995-01-01

    High Charge and Energy Semiempirical Nuclear Fragmentation Model (HZEFRG1) computer program developed to be computationally efficient, user-friendly, physics-based program for generating data bases on fragmentation of atomic nuclei. Data bases generated used in calculations pertaining to such radiation-transport applications as shielding against radiation in outer space, radiation dosimetry in outer space, cancer therapy in laboratories with beams of heavy ions, and simulation studies for designing detectors for experiments in nuclear physics. Provides cross sections for production of individual elements and isotopes in breakups of high-energy heavy ions by combined nuclear and Coulomb fields of interacting nuclei. Written in ANSI FORTRAN 77.

  15. Calculation of Al-Zn diagram from central atoms model

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.

  16. Atomic data for integrated tokamak modelling

    International Nuclear Information System (INIS)

    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 Alq+ 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 me (nV)2, where me 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 scattering

  17. Early Atomic Models - From Mechanical to Quantum (1904-1913)

    OpenAIRE

    Baily, Charles

    2012-01-01

    A complete history of early atomic models would fill volumes, but a reasonably coherent tale of the path from mechanical atoms to the quantum can be told by focusing on the relevant work of three great contributors to atomic physics, in the critically important years between 1904 and 1913: J.J. Thomson, Ernest Rutherford and Niels Bohr. We first examine the origins of Thomson’s mechanical atomic models, from his ethereal vortex atoms in the early 1880’s, to the myriad “corpuscular” atoms he p...

  18. 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.

  19. Atomic theory and tests of the Standard Model in atomic experiments

    International Nuclear Information System (INIS)

    Measurements of the weak charge characterizing the strength of the electron-nucleon weak interaction provide tests of the Standard Model and a way of searching for new physics beyond the Standard Model. Atomic experiments give limits on the extra Z-boson, leptoquarks, composite fermions, and radiative corrections produced by particles that are predicted by new theories. To extract the accurate value of the weak charge from atomic experiments one has to perform high precision atomic calculations of the PNC effects

  20. Harmonic oscillator model for the helium atom

    CERN Document Server

    Carlsen, Martin

    2015-01-01

    A harmonic oscillator model in four dimensions is presented for the helium atom to estimate the distance to the inner and outer electron from the nucleus, the angle between electrons and the energy levels. The method is algebraic and is not based on the choice of correct trial wave function. Three harmonic oscillators and thus three quantum numbers are sufficient to describe the two-electron system. We derive a simple formula for the energy in the general case and in the special case of the Wannier Ridge. For a set of quantum numbers the distance to the electrons and the angle between the electrons are uniquely determined as the intersection between three surfaces. We show that the excited states converge either towards ionization thresholds or towards extreme parallel or antiparallel states and provide an estimate of the ground state energy.

  1. Operation of the computer model for microenvironment atomic oxygen exposure

    Science.gov (United States)

    Bourassa, R. J.; Gillis, J. R.; Gruenbaum, P. E.

    1995-01-01

    A computer model for microenvironment atomic oxygen exposure has been developed to extend atomic oxygen modeling capability to include shadowing and reflections. The model uses average exposure conditions established by the direct exposure model and extends the application of these conditions to treat surfaces of arbitrary shape and orientation.

  2. An atomic model for neutral and singly ionized uranium

    Science.gov (United States)

    Maceda, E. L.; Miley, G. H.

    1979-01-01

    A model for the atomic levels above ground state in neutral, U(0), and singly ionized, U(+), uranium is described based on identified atomic transitions. Some 168 states in U(0) and 95 in U(+) are found. A total of 1581 atomic transitions are used to complete this process. Also discussed are the atomic inverse lifetimes and line widths for the radiative transitions as well as the electron collisional cross sections.

  3. Proposed reference models for atomic oxygen in the terrestrial atmosphere

    Science.gov (United States)

    Llewellyn, E. J.; Mcdade, I. C.; Lockerbie, M. D.

    1989-01-01

    A provisional Atomic Oxygen Reference model was derived from average monthly ozone profiles and the MSIS-86 reference model atmosphere. The concentrations are presented in tabular form for the altitude range 40 to 130 km.

  4. The Quantum Atomic Model "Electronium": A Successful Teaching Tool.

    Science.gov (United States)

    Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

    2002-01-01

    Focuses on the quantum atomic model Electronium. Outlines the Bremen teaching approach in which this model is used, and analyzes the learning of two students as they progress through the teaching unit. (Author/MM)

  5. Early atomic models - from mechanical to quantum (1904-1913)

    Science.gov (United States)

    Baily, C.

    2013-01-01

    A complete history of early atomic models would fill volumes, but a reasonably coherent tale of the path from mechanical atoms to the quantum can be told by focusing on the relevant work of three great contributors to atomic physics, in the critically important years between 1904 and 1913: J.J. Thomson, Ernest Rutherford and Niels Bohr. We first examine the origins of Thomson's mechanical atomic models, from his ethereal vortex atoms in the early 1880's, to the myriad "corpuscular" atoms he proposed following the discovery of the electron in 1897. Beyond qualitative predictions for the periodicity of the elements, the application of Thomson's atoms to problems in scattering and absorption led to quantitative predictions that were confirmed by experiments with high-velocity electrons traversing thin sheets of metal. Still, the much more massive and energetic α-particles being studied by Rutherford were better suited for exploring the interior of the atom, and careful measurements on the angular dependence of their scattering eventually allowed him to infer the existence of an atomic nucleus. Niels Bohr was particularly troubled by the radiative instability inherent to any mechanical atom, and succeeded in 1913 where others had failed in the prediction of emission spectra, by making two bold hypotheses that were in contradiction to the laws of classical physics, but necessary in order to account for experimental facts.

  6. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  7. Atom diffusion in furnaces - models and measurements

    Czech Academy of Sciences Publication Activity Database

    Sadagoff, Y. M.; Dědina, Jiří

    2002-01-01

    Roč. 57, č. 3 (2002), s. 535-549. ISSN 0584-8547 R&D Projects: GA ČR GA203/01/0453 Institutional research plan: CEZ:AV0Z4031919 Keywords : diffusion coefficients * graphite furnace * atomic absorption spectrometry Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.695, year: 2002

  8. Atoms

    International Nuclear Information System (INIS)

    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)

  9. Analytic Solutions of Three-Level Dressed-Atom Model

    Institute of Scientific and Technical Information of China (English)

    WANG Zheng-Ling; YIN Jian-Ping

    2004-01-01

    On the basis of the dressed-atom model, the general analytic expressions for the eigenenergies, eigenstates and their optical potentials of the A-configuration three-level atom system are derived and analysed. From the calculation of dipole matrix element of different dressed states, we obtain the spontaneous-emission rates in the dressed-atom picture. We find that our general expressions of optical potentials for the three-level dressed atom can be reduced to the same as ones in previous references under the approximation of a small saturation parameter. We also analyse the dependences of the optical potentials of a three-level 85Rb atom on the laser detuning and the dependences of spontaneous-emission rates on the radial position in the dark hollow beam, and discuss the probability (population) evolutions of dressed-atomic eigenstates in three levels in the hollow beam.

  10. Atomic structure of grain boundaries in iron modeled using the atomic density function

    OpenAIRE

    Kapikranian, O.; Zapolsky, H; Domain, Ch.; Patte, R.; Pareige, C.; Radiguet, B.; Pareige, P.

    2013-01-01

    A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and relaxed afterwards in molecular dynamics (MD) simulations. The shape of the GB energy curve obtained in the ADF model reproduces well the peculiarities of the angles of 70.53 deg. [$\\Sigma$ 3(112)] and 129.52 deg. [$\\Sigma$ 11(332)] for [110] tilt GBs. The result...

  11. Detailed atomic modeling of Sn plasmas for the EUV source

    International Nuclear Information System (INIS)

    An atomic model of Sn plasmas is developed to calculate coefficients of radiative transfer, based on the calculated atomic data using the Hullac code. We find that the emission spectrum and conversion efficiency depend critically on the wavelength and spectral structure of the 4d-4f transition arrays. Satellite lines, which have a significant contribution to the emission, are determined after iterative calculations by changing the number of levels in the atomic model. We also correct transition wavelengths through comparison with experiments. Using the present emissivity and opacity, the radiation hydrodynamics simulation will be carried out toward the optimization of the EUV source

  12. Detailed atomic modeling of Sn plasmas for the EUV source

    Science.gov (United States)

    Sasaki, A.; Sunahara, A.; Nishihawra, K.; Nishikawa, T.; Koike, F.; Tanuma, H.

    2008-05-01

    An atomic model of Sn plasmas is developed to calculate coefficients of radiative transfer, based on the calculated atomic data using the Hullac code. We find that the emission spectrum and conversion efficiency depend critically on the wavelength and spectral structure of the 4d-4f transition arrays. Satellite lines, which have a significant contribution to the emission, are determined after iterative calculations by changing the number of levels in the atomic model. We also correct transition wavelengths through comparison with experiments. Using the present emissivity and opacity, the radiation hydrodynamics simulation will be carried out toward the optimization of the EUV source.

  13. Atomic spin chain realization of a model for quantum criticality

    OpenAIRE

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

    2016-01-01

    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 used as fundamental building blocks for the realization of textbook many-body quantum models, illustrating key concepts such as quantum phase transitions, topological order or frustration. Step-by-st...

  14. The Bohr-Sommerfeld atom theory. Sommerfeld's extension of Bohr's atomic model 1915/16

    International Nuclear Information System (INIS)

    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.

  15. Modelling spectral properties of non-equilibrium atomic hydrogen plasma

    Science.gov (United States)

    D'Ammando, G.; Pietanza, L. D.; Colonna, G.; Longo, S.; Capitelli, M.

    2010-02-01

    A model to predict the emissivity and absorption coefficient of atomic hydrogen plasma is presented in detail. Non-equilibrium plasma is studied through coupling of the model with a collisional-radiative code for the excited states population as well as with the Boltzmann equation for the electron energy distribution function.

  16. Modelling spectral properties of non-equilibrium atomic hydrogen plasma

    International Nuclear Information System (INIS)

    A model to predict the emissivity and absorption coefficient of atomic hydrogen plasma is presented in detail. Non-equilibrium plasma is studied through coupling of the model with a collisional-radiative code for the excited states population as well as with the Boltzmann equation for the electron energy distribution function.

  17. The dissipation of the system and the atom in two-photon Jaynes-Cummings model with degenerate atomic levels

    CERN Document Server

    Guo, Y Q; Song, H S

    2005-01-01

    The method of perturbative expansion of master equation is employed to study the dissipative properties of system and of atom in the two-photon Jaynes-Cummings model (JCM) with degenerate atomic levels. The numerical results show that the degeneracy of atomic levels prolongs the period of entanglement between the atom and the field. The asymptotic value of atomic linear entropy is apparently increased by the degeneration. The amplitude of local entanglement and disentanglement is suppressed. The better the initial coherence property of the degenerate atom, the larger the coherence loss.

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

    International Nuclear Information System (INIS)

    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

  19. Model based control of dynamic atomic force microscope

    International Nuclear Information System (INIS)

    A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H∞ control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments

  20. Unitary model for atomic ionization by intense XUV laser pulses

    CERN Document Server

    Bustamante, M G

    2016-01-01

    A unitary model describing the electronic transitions in an atom subject to a strong high frequency laser pulse is proposed. The model fully accounts for the initial state coupling with the continuum spectrum. Continuum-continuum as well as discrete-discrete transitions are neglected. The model leads to a single integro-differential equation for the initial state amplitude. Exact numerical and approximate closed semi-analytical solutions of this equation are obtained. A comparison of present results with full time dependent Schr\\"odinger equation solution for Hydrogen atoms subject to a laser pulse is presented. The initial state time dependent population is rather well described by the model and two approximate solutions. The electron energy spectrum is also well reproduced by the model and by a new improved Weiskopf-Wigner related approximation.

  1. 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.

  2. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

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

    2004-01-01

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

  3. Exactly solvable models for atom-molecule Hamiltonians

    International Nuclear Information System (INIS)

    We present a family of exactly solvable generalizations of the Jaynes-Cummings model involving the interaction of an ensemble of SU(2) or SU(1,1) quasispins with a single boson field. They are obtained from the trigonometric Richardson-Gaudin models by replacing one of the SU(2) or SU(1,1) degrees of freedom by an ideal boson. The application to a system of bosonic atoms and molecules is reported

  4. Exactly solvable models for atom-molecule Hamiltonians.

    Science.gov (United States)

    Dukelsky, J; Dussel, G G; Esebbag, C; Pittel, S

    2004-07-30

    We present a family of exactly solvable generalizations of the Jaynes-Cummings model involving the interaction of an ensemble of SU(2) or SU(1,1) quasispins with a single boson field. They are obtained from the trigonometric Richardson-Gaudin models by replacing one of the SU(2) or SU(1,1) degrees of freedom by an ideal boson. The application to a system of bosonic atoms and molecules is reported. PMID:15323678

  5. Four-component united-atom model of bitumen

    DEFF Research Database (Denmark)

    Hansen, Jesper Schmidt; Lemarchand, Claire; Nielsen, Erik; Dyre, J. C.; Schrøder, Thomas

    2013-01-01

    We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based...... software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The...

  6. A constructive model potential method for atomic interactions

    Science.gov (United States)

    Bottcher, C.; Dalgarno, A.

    1974-01-01

    A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.

  7. Extended Bose-Hubbard models with ultracold magnetic atoms

    Science.gov (United States)

    Baier, S.; Mark, M. J.; Petter, D.; Aikawa, K.; Chomaz, L.; Cai, Z.; Baranov, M.; Zoller, P.; Ferlaino, F.

    2016-04-01

    The Hubbard model underlies our understanding of strongly correlated materials. Whereas its standard form only comprises interactions between particles at the same lattice site, extending it to encompass long-range interactions is predicted to profoundly alter the quantum behavior of the system. We realize the extended Bose-Hubbard model for an ultracold gas of strongly magnetic erbium atoms in a three-dimensional optical lattice. Controlling the orientation of the atomic dipoles, we reveal the anisotropic character of the onsite interaction and hopping dynamics and their influence on the superfluid-to-Mott insulator quantum phase transition. Moreover, we observe nearest-neighbor interactions, a genuine consequence of the long-range nature of dipolar interactions. Our results lay the groundwork for future studies of exotic many-body quantum phases.

  8. Empirical model of atomic nitrogen in the upper thermosphere

    Science.gov (United States)

    Engebretson, M. J.; Mauersberger, K.; Kayser, D. C.; Potter, W. E.; Nier, A. O.

    1977-01-01

    Atomic nitrogen number densities in the upper thermosphere measured by the open source neutral mass spectrometer (OSS) on Atmosphere Explorer-C during 1974 and part of 1975 have been used to construct a global empirical model at an altitude of 375 km based on a spherical harmonic expansion. The most evident features of the model are large diurnal and seasonal variations of atomic nitrogen and only a moderate and latitude-dependent density increase during periods of geomagnetic activity. Maximum and minimum N number densities at 375 km for periods of low solar activity are 3.6 x 10 to the 6th/cu cm at 1500 LST (local solar time) and low latitude in the summer hemisphere and 1.5 x 10 to the 5th/cu cm at 0200 LST at mid-latitudes in the winter hemisphere.

  9. Generalized photon and atomic statistics in Jaynes-Cummings models

    International Nuclear Information System (INIS)

    The interaction between a single two-level and a single mode is studied in some Jaynes-Cummings models. The coupling is supposed to depend on a function of the photon number operator. The evolution operator is calculated; then the probability distribution is obtained. Different statistical quantities are computed for the two states of the atom and different initial distributions for the radiation mode. Three modes are taken, namely, thermal, coherent and squeezed coherent light. (author)

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

    International Nuclear Information System (INIS)

    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

  11. 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.; de Vries, C. P.; Zatsarinny, O.

    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.

  12. Modeling DNA bubble formation at the atomic scale

    International Nuclear Information System (INIS)

    We describe the fluctuations of double stranded DNA molecules using a minimalist Go model over a wide range of temperatures. Minimalist models allow us to describe, at the atomic level, the opening and formation of bubbles in DNA double helices. This model includes all the geometrical constraints in helix melting imposed by the 3D structure of the molecule. The DNA forms melted bubbles within double helices. These bubbles form and break as a function of time. The equilibrium average number of broken base pairs shows a sharp change as a function of T. We observe a temperature profile of sequence dependent bubble formation similar to those measured by Zeng et al. Long nuclei acid molecules melt partially through the formations of bubbles. It is known that CG rich sequences melt at higher temperatures than AT rich sequences. The melting temperature, however, is not solely determined by the CG content, but by the sequence through base stacking and solvent interactions. Recently, models that incorporate the sequence and nonlinear dynamics of DNA double strands have shown that DNA exhibits a very rich dynamics. Recent extensions of the Bishop-Peyrard model show that fluctuations in the DNA structure lead to opening in localized regions, and that these regions in the DNA are associated with transcription initiation sites. 1D and 2D models of DNA may contain enough information about stacking and base pairing interactions, but lack the coupling between twisting, bending and base pair opening imposed by the double helical structure of DNA that all atom models easily describe. However, the complexity of the energy function used in all atom simulations (including solvent, ions, etc) does not allow for the description of DNA folding/unfolding events that occur in the microsecond time scale.

  13. Computational models of the single substitutional nitrogen atom in diamond

    International Nuclear Information System (INIS)

    The single substitutional nitrogen atom in diamond is apparently a very simple defect in a very simple elemental solid. It has been modelled by a range of computational models, few of which either agree with each other, or with the experimental data on the defect. If the computational models of less well understood defects in this and more complex materials are to be reliable, we should understand why the discrepancies arise and how they can be avoided in future modelling. This paper presents an all-electron, augmented plane-wave (APW) density functional theory (DFT) calculation using the modern APW with local orbitals full potential periodic approximation. This is compared to DFT, finite cluster pseudopotential calculations and a semi-empirical Hartree-Fock model. Comparisons between the results of these and previous models allow us to discuss the reliability of computational methods of this and similar defects

  14. 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…

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

    Indian Academy of Sciences (India)

    N K Deepak

    2010-03-01

    The channelling and scattering yields of 1 MeV -particles in the $\\langle 1 0 0 \\rangle$, $\\langle 1 1 0 \\rangle and $\\langle 1 1 1 \\rangle$ directions of silicon implanted with bismuth and ytterbium have been simulated using -body model. The close encounter yield from dopant atoms in silicon is determined from the flux density, using the Bontemps and Fontenille method. All previous works reported in literature so far have been done with computer programmes using a statistical analytical expression or by a binary collision model or a continuum model. These results at the best gave only the transverse displacement of the lattice site from the concerned channelling direction. 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 model is also applied to determine the location of ytterbium in silicon. The present values show good agreement with the experimental results.

  16. An All-atom Structure-Based Potential for Proteins: Bridging Minimal Models with All-atom Empirical Forcefields

    OpenAIRE

    Whitford, Paul C.; Jeffrey K Noel; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y.; Onuchic, José N.

    2009-01-01

    Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Gō) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding...

  17. Atomically crafted spin lattices as model systems for quantum magnetism

    International Nuclear Information System (INIS)

    Low-dimensional quantum magnetism presents a seemingly unlimited source of rich, intriguing physics. Yet, because realistic experimental representations are difficult to come by, the field remains predominantly theoretical. In recent years, artificial spin structures built through manipulation of magnetic atoms in a scanning tunnelling microscope have developed into a promising testing ground for experimental verification of theoretical models. Here, we present an overview of available tools and discuss recent achievements as well as future avenues. Moreover, we show new observations on magnetic switching in a bistable bit that can be used to extrapolate information on the magnetisation of the microscope tip. (topical review)

  18. Modeling atomization processes in high-pressure vaporizing sprays

    Science.gov (United States)

    Reitz, Rolf D.

    The theoretical basis and numerical implementation of KIVA, a multidimensional computer code for the simulation of atomization and vaporization processes in the injection of a liquid through a round hole into a compressed gas, are described. KIVA is based on the blob-injection model of Reitz and Diwakar (1987), taking into account the effects of liquid inertia, surface tension, and the aerodynamic forces on the jet, as well as drop collision and coalescence and the effect of drops on turbulence in the gas. The predictions of KIVA for different injection regimes are compared with published experimental data in extensive graphs, and good agreement is demonstrated.

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

    International Nuclear Information System (INIS)

    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

  20. Beyond Modeling: All-Atom Olfactory Receptor Model Simulations

    Directory of Open Access Journals (Sweden)

    Peter C Lai

    2012-05-01

    Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.

  1. A generalized model of atomic processes in dense plasmas

    Science.gov (United States)

    Chung, Hyun-Kyung; Chen, M.; Ciricosta, O.; Vinko, S.; Wark, J.; Lee, R. W.

    2015-11-01

    A generalized model of atomic processes in plasmas, FLYCHK, has been developed over a decade to provide experimentalists fast and simple but reasonable predictions of atomic properties of plasmas. For a given plasma condition, it provides charge state distributions and spectroscopic properties, which have been extensively used for experimental design and data analysis and currently available through NIST web site. In recent years, highly transient and non-equilibrium plasmas have been created with X-ray free electron lasers (XFEL). As high intensity x-rays interact with matter, the inner-shell electrons are ionized and Auger electrons and photo electrons are generated. With time, electrons participate in the ionization processes and collisional ionization by these electrons dominates photoionization as electron density increases. To study highly complex XFEL produced plasmas, SCFLY, an extended version of FLYCHK code has been used. The code accepts the time-dependent history of x-ray energy and intensity to compute population distribution and ionization distribution self-consistently with electron temperature and density assuming an instantaneous equilibration. The model and its applications to XFEL experiments will be presented as well as its limitations.

  2. Analysis and application of the scale effect of flood discharge atomization model

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The phenomenon of discharge atomization occurs as hydraulic structures discharging,which influences the safety of power station,electrical equipment and produces environmental pollution.A series of physical model tests and feedback analysis are adapted to preliminarily study the scale effect of discharge atomization model by use of the field observation data of discharge atomization.The effect of Re and We numbers of flow on the atomization intensity is analyzed.A conversion relationship of atomization intensity between prototype and model results and the similarity criteria of the atomization range are developed. The conclusion is that the surface tension of discharge atomization model could be ignored when the Weber number is larger than 500.Some case studies are given by use of the similitude criteria of the atomization model.

  3. Chemisorption of ordered atomic layers on a model transition metal

    International Nuclear Information System (INIS)

    The effect of chemisorption of ordered atomic layers with p(1x1), p(2x1), c(2x2), p(2x2), p(4x1), and c(4x2) structures on the (001) surface of a tight-binding (model transition) metal is investigated within the Newns-Anderson model using the Hartree-Fock Green's function formalism and the phase shift technique. The self-consistent adatom charge q, the heat of adsorption ΔE, and the change in the electronic density of states during chemisorption are calculated for the two binding sites (on-site and centered fourfold-site). Particular attention is paid to the H/W (001) system and the results are compared with the available experimental results. It is shown that the long-range order and adsorption geometry of the overlayers are of great importance for the electronic properties of the chemisorbed systems. (author)

  4. Properties of light atomic nuclei in the potential cluster model

    CERN Document Server

    Dubovichenko, S B

    2010-01-01

    Monograph includes the results of the scientific work of the author for approximately 10 years and it is dedicated to theoretical studies of the structure of light atomic nuclei on the basis of potential cluster model with the forbidden states. Are examined questions of the single-valued construction of the intercluster potentials, which contain the forbidden states and simultaneously applied in the continuous and discrete spectra for the light nuclear systems with a mass of from 2 to 16. Is presented the mathematical apparatus and some calculation methods, utilized in the cluster model. Many questions, until now, considered here did not be reflected in the monographic literature. The book can represent interest for the students of elder courses, probationers, graduate students and scientific workers, who work in the field of theoretical nuclear physics. This Book is written in Russian, but will perhaps present certain interest.

  5. Four-component united-atom model of bitumen

    Science.gov (United States)

    Hansen, J. S.; Lemarchand, Claire A.; Nielsen, Erik; Dyre, Jeppe C.; Schrøder, Thomas

    2013-03-01

    We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin, and resinous oil tend to form nano-aggregates. The characteristic dynamical relaxation time of these aggregates is larger than that of the homogeneously distributed parts of the system, leading to strong dynamical heterogeneity.

  6. Model of spacecraft atomic oxygen and solar exposure microenvironments

    Science.gov (United States)

    Bourassa, R. J.; Pippin, H. G.

    1993-01-01

    Computer models of environmental conditions in Earth orbit are needed for the following reasons: (1) derivation of material performance parameters from orbital test data, (2) evaluation of spacecraft hardware designs, (3) prediction of material service life, and (4) scheduling spacecraft maintenance. To meet these needs, Boeing has developed programs for modeling atomic oxygen (AO) and solar radiation exposures. The model allows determination of AO and solar ultraviolet (UV) radiation exposures for spacecraft surfaces (1) in arbitrary orientations with respect to the direction of spacecraft motion, (2) overall ranges of solar conditions, and (3) for any mission duration. The models have been successfully applied to prediction of experiment environments on the Long Duration Exposure Facility (LDEF) and for analysis of selected hardware designs for deployment on other spacecraft. The work on these models has been reported at previous LDEF conferences. Since publication of these reports, a revision has been made to the AO calculation for LDEF, and further work has been done on the microenvironments model for solar exposure.

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

    International Nuclear Information System (INIS)

    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.

  8. Modeling a semiconductor laser with an intracavity atomic absorber

    International Nuclear Information System (INIS)

    The dynamics of a semiconductor laser with an intracavity atomic absorber is studied numerically. The study is motivated by the experiments of Barbosa et al. [Opt. Lett. 32, 1869 (2007)], using a semiconductor junction as an active medium, with its output face being antireflection coated, and a cell containing cesium vapor placed in a cavity that was closed by a diffraction grating (DG). The DG allowed scanning the lasing frequency across the D2 line in the Cs spectrum, and different regimes such as frequency bistability or dynamic instability were observed depending on the operating conditions. Here we propose a rate-equation model that takes into account the dispersive losses and the dispersive refractive index change in the laser cavity caused by the presence of the Cs vapor cell. These effects are described through a modification of the complex susceptibility. The numerical results are found to be in qualitative good agreement with some of the observations; however, some discrepancies are also noticed, which can be attributed to multi-longitudinal-mode emission in the experiments. The simulations clearly show the relevant role of the Lamb dips and crossover resonances, which arise on top of the Doppler-broadened D2 line in the Cs spectrum, and are due to the forward and backward intracavity fields interacting resonantly with the Cs atoms. When the laser frequency is locked in a dip, a reduction in the frequency noise and of the intensity noise is demonstrated.

  9. 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......, the atomic state is determined in a Bayesian manner from the measurement data, and we present an iterative protocol, which determines both the atomic state and the model parameters. As a new element in the treatment of observed quantum systems, we employ a Bayesian approach that conditions the atomic...

  10. Three L-subshells atomic model to compute counting efficiency of electron-capture nuclides

    International Nuclear Information System (INIS)

    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

  11. Independent-particle models for light negative atomic ions

    Science.gov (United States)

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

    1980-01-01

    For the purposes of astrophysical, aeronomical, and laboratory application, a precise independent-particle model for electrons in negative atomic ions of the second and third period is discussed. The optimum-potential model (OPM) of Talman et al. (1979) is first used to generate numerical potentials for eight of these ions. Results for total energies and electron affinities are found to be very close to Hartree-Fock solutions. However, the OPM and HF electron affinities both depart significantly from experimental affinities. For this reason, two analytic potentials are developed whose inner energy levels are very close to the OPM and HF levels but whose last electron eigenvalues are adjusted precisely with the magnitudes of experimental affinities. These models are: (1) a four-parameter analytic characterization of the OPM potential and (2) a two-parameter potential model of the Green, Sellin, Zachor type. The system O(-) or e-O, which is important in upper atmospheric physics is examined in some detail.

  12. Atomic-level models of the bacterial carboxysome shell

    International Nuclear Information System (INIS)

    The carboxysome is a bacterial microcompartment that functions as a simple organelle by sequestering enzymes involved in carbon fixation. The carboxysome shell is roughly 800 to 1400 angstroms in diameter and is assembled from several thousand protein subunits. Previous studies have revealed the three-dimensional structures of hexameric carboxysome shell proteins, which self-assemble into molecular layers that most likely constitute the facets of the polyhedral shell. Here, we report the three-dimensional structures of two proteins of previously unknown function, CcmL and OrfA (or CsoS4A), from the two known classes of carboxysomes, at resolutions of 2.4 and 2.15 angstroms. Both proteins assemble to form pentameric structures whose size and shape are compatible with formation of vertices in an icosahedral shell. Combining these pentamers with the hexamers previously elucidated gives two plausible, preliminary atomic models for the carboxysome shell.

  13. Global atmospheric model for mercury including oxidation by bromine atoms

    Directory of Open Access Journals (Sweden)

    C. D. Holmes

    2010-12-01

    Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg0 to HgII and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg0 oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg0 oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O3 model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O3 models, we add an aqueous photochemical reduction of HgII in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O3 models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of HgII deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a−1. Summertime events of depleted Hg0 at Antarctic sites due to subsidence are much better simulated by

  14. Atomic Models of Strong Solids Interfaces Viewed as Composite Structures

    Science.gov (United States)

    Staffell, I.; Shang, J. L.; Kendall, K.

    2014-02-01

    This paper looks back through the 1960s to the invention of carbon fibres and the theories of Strong Solids. In particular it focuses on the fracture mechanics paradox of strong composites containing weak interfaces. From Griffith theory, it is clear that three parameters must be considered in producing a high strength composite:- minimising defects; maximising the elastic modulus; and raising the fracture energy along the crack path. The interface then introduces two further factors:- elastic modulus mismatch causing crack stopping; and debonding along a brittle interface due to low interface fracture energy. Consequently, an understanding of the fracture energy of a composite interface is needed. Using an interface model based on atomic interaction forces, it is shown that a single layer of contaminant atoms between the matrix and the reinforcement can reduce the interface fracture energy by an order of magnitude, giving a large delamination effect. The paper also looks to a future in which cars will be made largely from composite materials. Radical improvements in automobile design are necessary because the number of cars worldwide is predicted to double. This paper predicts gains in fuel economy by suggesting a new theory of automobile fuel consumption using an adaptation of Coulomb's friction law. It is demonstrated both by experiment and by theoretical argument that the energy dissipated in standard vehicle tests depends only on weight. Consequently, moving from metal to fibre construction can give a factor 2 improved fuel economy performance, roughly the same as moving from a petrol combustion drive to hydrogen fuel cell propulsion. Using both options together can give a factor 4 improvement, as demonstrated by testing a composite car using the ECE15 protocol.

  15. Organization of atomic bond tensions in model glasses

    OpenAIRE

    Kustanovich, T.; Rabin, Y.; Olami, Z.

    2002-01-01

    In order to understand whether internal stresses in glasses are correlated or randomly distributed, we study the organization of atomic bond tensions (normal forces between pairs of atoms). Measurements of the invariants of the atomic bond tension tensor in simulated 2D and 3D binary Lennard-Jones glasses, reveal new and unexpected correlations and provide support for Alexander's conjecture about the non-random character of internal stresses in amorphous solids.

  16. Symmetric eikonal model for projectile-electron excitation and loss in relativistic ion-atom collisions

    OpenAIRE

    Voitkiv, A. B.; Najjari, B.; Shevelko, S. P.

    2010-01-01

    At impact energies $ \\stackrel{>}{\\sim}1$ GeV/u the projectile-electron excitation and loss occurring in collisions between highly charged ions and neutral atoms is already strongly influenced by the presence of atomic electrons. In order to treat these processes in collisions with heavy atoms we generalize the symmetric eikonal model, used earlier for considerations of electron transitions in ion-atom collisions within the scope of a three-body Coulomb problem. We show that at asymptotically...

  17. Magnetic-sublevel atomic kinetics modeling for line polarization spectroscopy

    International Nuclear Information System (INIS)

    We discuss the mechanism of polarized X-ray line emission in plasmas, its connection to plasma anisotropy, and introduce an atomic kinetics model and code (POLAR) [1] based on the population kinetics of magnetic sublevels. POLAR represents a multi-level, multi-process approach to the problem of polarized spectra in plasmas, and hence it is well suited for plasma applications where cascade effects and alignment transfer can become important. Polarization degrees of X-ray spectral lines computed with POLAR were successfully benchmarked against calculations done with other formalisms, and experimental results obtained at the EBIT facility of Lawrence Livermore National Laboratory. We also investigated the polarization of He-like Si X-ray satellite lines as spectral signatures of anisotropy in the electron distribution function. A comprehensive modeling study was performed taking into account hydrodynamics and electron kinetics. We find that two satellite lines connecting singlet states develop a noticeable polarization while the triplet lines remain unpolarized. These results suggest a scenario where triplet lines could be used as a reference while the singlets could be used as polarized markers of plasma anisotropy. (author)

  18. Y(sl(2)) Algebra Application in Extended Hydrogen Atom and Monopole Models

    Institute of Scientific and Technical Information of China (English)

    TIAN Li-Jun; ZHANG Hong-Biao; JIN Shuo; XUE Kang

    2004-01-01

    We present the extended hydrogen atom and monopole-hydrogen atom theory through generalizing the usual hydrogen atom model and with a monopole model respectively, in which Y (sl(2) ) algebras are realized. We derive the Hamiltonians of the two models based on the Y(sl(2) ) and the generalized Pauli equation. The energy spectra of the systems are also given in terms of Yangian algebra and quantum mechanics.

  19. Using models and representations in learning and teaching about the atom : A systematic literature review

    OpenAIRE

    Netzell, Elisabeth

    2015-01-01

    This study is a systematic literature review on the role of models and representations in the teaching, learning and understanding of the atom and atomic concepts. The aim of the study is to investigate the role of different visual representations, what models and representations are used in the science classroom, how learners interpret different external representations of the atom, what mental models students construct, and how the representations can be used and designed for meaningful lea...

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

    Energy Technology Data Exchange (ETDEWEB)

    Khater, Antoine; Szczesniak, Dominik [Laboratoire de Physique de l' Etat Condense UMR 6087, Universite du Maine, 72085 Le Mans (France)

    2011-04-01

    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.

  1. Weak Interactions in Atoms and Nuclei: The Standard Model and Beyond

    OpenAIRE

    Ramsey-Musolf, M. J.; Secrest, J.

    2003-01-01

    Studies in nuclear and atomic physics have played an important role in developing our understanding of the Standard Model of electroweak interactions. We review the basic ingredients of the Standard Model, and discuss some key nuclear and atomic physics experiments used in testing these ideas. We also summarize the conceptual issues of the Standard Model that motivate the search for new physics.

  2. 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.

  3. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    Science.gov (United States)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

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

    CERN Document Server

    Vieytes, Mariela C

    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 A. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere considered only 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 improves significantly the calculation of the solar spectral irradiance at near-UV wavelengths that are important for Earth atmo spheric studies, and particularly for ozone chemistry.

  5. Operation of the computer model for direct atomic oxygen exposure of Earth satellites

    Science.gov (United States)

    Bourassa, R. J.; Gruenbaum, P. E.; Gillis, J. R.; Hargraves, C. R.

    1995-01-01

    One of the primary causes of material degradation in low Earth orbit (LEO) is exposure to atomic oxygen. When atomic oxygen molecules collide with an orbiting spacecraft, the relative velocity is 7 to 8 km/sec and the collision energy is 4 to 5 eV per atom. Under these conditions, atomic oxygen may initiate a number of chemical and physical reactions with exposed materials. These reactions contribute to material degradation, surface erosion, and contamination. Interpretation of these effects on materials and the design of space hardware to withstand on-orbit conditions requires quantitative knowledge of the atomic oxygen exposure environment. Atomic oxygen flux is a function of orbit altitude, the orientation of the orbit plan to the Sun, solar and geomagnetic activity, and the angle between exposed surfaces and the spacecraft heading. We have developed a computer model to predict the atomic oxygen exposure of spacecraft in low Earth orbit. The application of this computer model is discussed.

  6. Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models

    OpenAIRE

    Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

    2010-01-01

    In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) the transfer of torque between neighboring atoms, and 2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry-dependent multipole models. In the curr...

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

    International Nuclear Information System (INIS)

    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

  8. Investigation of the high-order harmonic generation and ionization of model hydrogen atom and real hydrogen atom in intense laser field

    International Nuclear Information System (INIS)

    Solving time-dependent Schroedinger equation numerically, we investigate the high-order harmonic generation and ionization probability of one dimensional, two dimensional and three dimensional hydrogen atom exposed to intense laser field. In the tunneling ionization regime, our results show that the HHG plateau features and cutoff positions of model hydrogen atoms are well agreement with those of real hydrogen atom, and the trend of changing of the ionization probabilities with time is similar, but the values of ionization probabilities for model atoms are different from ones for three dimensional hydrogen atom. We explain the reason for the difference of ionization probabilities between model atoms and real hydrogen atom according to the semiclassical three-step model. (author)

  9. Photon statistical properties of the cavity field in the two-atom Jaynes-Cummings model

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The model that two two-level atoms interact with a singel-mode cavity is studied. The exact solution of the time evolution operator for the two-atom Jaynes-Cummings model is presented by the bare-states approach. Furthermore, we investigate the dynamical properties of the photon statistics of the cavity field, and obtain a number of novel features.

  10. Effect of an external radiation field on the properties of the atoms and cavity field in the two-atom Tavis-Cummings model

    Institute of Scientific and Technical Information of China (English)

    王忠纯; 王琪; 张永生; 郭光灿

    2005-01-01

    We study the properties of atoms and cavity field in the two-atom Tavis-Cummings model where the two atoms interact with each other and are also driven by an external classical field. We consider the special case that the cavity is initially in a coherent state. The atomic inversion, the average photons number and the Mandel parameter in the driven Tavis-Cummings model are given and analysed numerically. We pay special attention to the dynamical behaviour of the atoms and the cavity field modified by the external field.

  11. Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials

    CERN Document Server

    Sinitskiy, Anton V; Tokmachev, Andrei M; Dronskowski, Richard

    2009-01-01

    We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline), Fe(btz)$_{2}$(NCS)$_{2}$ (btz = 5,5$^{\\prime }$,6,6$^{\\prime}$-tetrahydro-4\\textit{H},4$^{\\prime}$\\textit{H}-2,2$^{\\prime }$-bi-1,3-thiazine), and Fe(bpz)$_{2}$(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2$^{\\prime}$-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transiti...

  12. Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.

    Science.gov (United States)

    Bautista, M. A.; Fivet, V.; Quinet, P.; Dunn, J.; Gull, T. R.; Kallman, T. R.; Mendoza, C.

    2013-01-01

    We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic

  13. Asymptotics-based CI models for atoms:Properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra

    OpenAIRE

    Friesecke, G.; Goddard, B.D.

    2009-01-01

    Configuration-interaction (CI) models are approximations to the electronic Schrödinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results for the full atomic Schrödinger equation in the limit of fixed electron number and large nuclear charge [SIAM J. Math. Anal., 41 (2009), pp. 631-664], we introduce a class of CI models for atoms which reproduce, at fixed finite model dimension, the correct S...

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

    International Nuclear Information System (INIS)

    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)

  15. Atom diffusion in furnaces-models and measurements

    Czech Academy of Sciences Publication Activity Database

    Sadagoff, Y. M.; Dědina, Jiří

    Pretoria : South African Society and South African chemical Institute, 2001, s. FR4-4. [Colloquium Spectroscopicum Internationale /32./. Pretoria (ZA), 08.07.2001-13.07.2001] R&D Projects: GA ČR GA203/01/0453 Institutional research plan: CEZ:AV0Z4031919 Keywords : AAS * diffusion coefficient * graphite atomizer Subject RIV: CB - Analytical Chemistry, Separation

  16. Identifying Atomic Structure as a Threshold Concept: Student Mental Models and Troublesomeness

    Science.gov (United States)

    Park, Eun Jung; Light, Gregory

    2009-01-01

    Atomic theory or the nature of matter is a principal concept in science and science education. This has, however, been complicated by the difficulty students have in learning the concept and the subsequent construction of many alternative models. To understand better the conceptual barriers to learning atomic structure, this study explores the…

  17. Enhanced ion backscattering near 1800 scattering angles in the two-atom scattering model

    International Nuclear Information System (INIS)

    An analytical two-atom scattering model has been developed to treat the recent discovery of the enhancement near 1800 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 atom. The projectile ion makes a glancing collision with this second atom both before and after it is backscattered. A weighted average is made over all possible positions of this second atom. The model predicts an enhancement effect whose physical origin arises from the tolerance of path for those ions whose ingoing and outgoing 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 formulas accurate to better than 1% are given for them

  18. Atomic charges for modeling metal–organic frameworks: Why and how

    International Nuclear Information System (INIS)

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties

  19. Atomic charges for modeling metal–organic frameworks: Why and how

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Said, E-mail: said@upo.es; Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel

    2015-03-15

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.

  20. Mg I as a probe of the solar chromosphere - The atomic model

    Science.gov (United States)

    Mauas, Pablo J.; Avrett, Eugene H.; Loeser, Rudolf

    1988-01-01

    This paper presents a complete atomic model for Mg I line synthesis, where all the atomic parameters are based on recent experimental and theoretical data. It is shown how the computed profiles at 4571 A and 5173 A are influenced by the choice of these parameters and the number of levels included in the model atom. In addition, observed profiles of the 5173 A b2 line and theoretical profiles for comparison (based on a recent atmospheric model for the average quiet sun) are presented.

  1. Collapse-revival dynamics and atom-field entanglement in the non-resonant Dicke model

    CERN Document Server

    Alvermann, A; Fehske, H; 10.1103/PhysRevA.85.043803

    2012-01-01

    We consider the dynamics of atomic and field coherent states in the non-resonant Dicke model. At weak coupling an initial product state evolves into a superposition of multiple field coherent states that are correlated with the atomic configuration. This process is accompanied by the buildup and decay of atom-field entanglement and leads to the periodic collapse and revival of Rabi oscillations. We provide a perturbative derivation of the underlying dynamical mechanism that complements the rotating wave approximation at resonance. The identification of two different time scales explains how the dynamical signatures depend on the sign of detuning between the atomic and field frequency, and predicts the generation of either atomic or field cat states in the two opposite cases. We finally discuss the restrictions that the buildup of atom-field entanglement during the collapse of Rabi oscillations imposes on the validity of semi-classical approximations that neglect entanglement.

  2. Atomic scale modelling of hexagonal structured metallic fission product alloys

    OpenAIRE

    Middleburgh, S. C.; King, D M; Lumpkin, G. R.

    2015-01-01

    Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)—making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperature...

  3. Embedded Atom model use for microstructural defects study

    International Nuclear Information System (INIS)

    Pure metallic systems properties, as Ni, Al and Ni3 alloys, are studied in presence of a vacancy. Such systems were submitted to cohesion by an interatomic potential of the Embedded Atom type, as a substantial improvement regarding the pairs' traditional potentials. The vacancy in its equilibrium and saddle point configurations is specifically analyzed, thus evaluating the formation and migration energies of this defect, and vibrational entropies in defective nets subject to cohesion with these potentials. (Author)

  4. Simple Theoretical Models for Resonant Cold Atom Interactions

    OpenAIRE

    Julienne, Paul S.; Gao, Bo

    2006-01-01

    Magnetically tunable scattering resonances have been used with great success for precise control of s-wave scattering lengths in ultracold atomic collisions. We describe relatively simple yet quite powerful analytic treatments of such resonances based on the analytic properties of the van der Waals long range potential. This theory can be used to characterize a number of properties of specific resonances that have been used successfully in various experiments with $^{87}$Rb, $^{85}$Rb, $^{40}...

  5. Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers

    Science.gov (United States)

    Banks, Bruce A.; Stueber, Thomas J.; Norris, Mary Jo

    1998-01-01

    A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.

  6. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

    Science.gov (United States)

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

    2016-09-21

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model. PMID:27420398

  7. Currents algebra for an atom-molecule Bose-Einstein condensate model

    OpenAIRE

    Filho, Gilberto N. Santos

    2016-01-01

    I present an interconversion currents algebra for an atom-molecule Bose-Einstein condensate model and use it to get the quantum dynamics of the currents. For different choices of the Hamiltonian parameters I get different currents dynamics.

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

    Energy Technology Data Exchange (ETDEWEB)

    Tawara, H. [ed.

    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.)

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

    International Nuclear Information System (INIS)

    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. Simple Theoretical Models for Resonant Cold Atom Interactions

    CERN Document Server

    Julienne, P S; Julienne, Paul S.; Gao, Bo

    2006-01-01

    Magnetically tunable scattering resonances have been used with great success for precise control of s-wave scattering lengths in ultracold atomic collisions. We describe relatively simple yet quite powerful analytic treatments of such resonances based on the analytic properties of the van der Waals long range potential. This theory can be used to characterize a number of properties of specific resonances that have been used successfully in various experiments with $^{87}$Rb, $^{85}$Rb, $^{40}$K, and $^{6}$Li. Optical Feshbach resonances are also possible and may be practical with narrow intercombination line photoassociative transitions in species like Sr and Yb.

  11. The structure of warm dense matter modeled with an average atom model with ion-ion correlations

    OpenAIRE

    Saumon, D.; Starrett, C. E.; Anta, J. A.; Daughton, W.; Chabrier, G.

    2013-01-01

    We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods. Physical realism is achieved primarily by including the correlations in the plasma that surrounds a central ion. The plasma is described with the Ornstein-Zernike integral equations theory of fluids, which is coupled to an average atom model for the central ion....

  12. 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.

  13. Fast procedure for reconstruction of full-atom protein models from reduced representations

    OpenAIRE

    Rotkiewicz, Piotr; Skolnick, Jeffrey

    2008-01-01

    We introduce PULCHRA, a fast and robust method for the reconstruction of full-atom protein models starting from a reduced protein representation. The algorithm is particularly suitable as an intermediate step between coarse grained model-based structure prediction and applications requiring an all-atom structure, such as molecular dynamics, protein-ligand docking, structure-based function prediction, or assessment of quality of the predicted structure. The accuracy of the method was tested on...

  14. Invited Review Article: The statistical modeling of atomic clocks and the design of time scales

    International Nuclear Information System (INIS)

    I will show how the statistical models that are used to describe the performance of atomic clocks are derived from their internal design. These statistical models form the basis for time scales, which are used to define international time scales such as International Atomic Time and Coordinated Universal Time. These international time scales are realized by ensembles of clocks at national laboratories such as the National Institute of Standards and Technology, and I will describe how ensembles of atomic clocks are characterized and managed.

  15. A simple model of molecular imaging with noncontact atomic force microscopy

    Science.gov (United States)

    Moll, Nikolaj; Gross, Leo; Mohn, Fabian; Curioni, Alessandro; Meyer, Gerhard

    2012-08-01

    Using functionalized tips, the atomic resolution of a single organic molecule can be achieved by noncontact atomic force microscopy (nc-AFM) operating in the regime of short-ranged repulsive Pauli forces. To theoretically describe the atomic contrast in such AFM images, we propose a simple model in which the Pauli repulsion is assumed to follow a power law as a function of the probed charge density. As the exponent in this power law is found to be largely independent of the sample molecule, our model provides a general method for simulating atomically resolved AFM images of organic molecules. For a single perylene-tetracarboxylic-dianhydride (PTCDA) molecule imaged with a CO-terminated tip, we find excellent agreement with the experimental data. Our model eliminates the need to take into account the full tip and sample system and therefore reduces computational cost by three orders of magnitude.

  16. Classical trajectory perspective of atomic ionization in strong laser fields semiclassical modeling

    CERN Document Server

    Liu, Jie

    2014-01-01

    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...

  17. A simple model of molecular imaging with noncontact atomic force microscopy

    International Nuclear Information System (INIS)

    Using functionalized tips, the atomic resolution of a single organic molecule can be achieved by noncontact atomic force microscopy (nc-AFM) operating in the regime of short-ranged repulsive Pauli forces. To theoretically describe the atomic contrast in such AFM images, we propose a simple model in which the Pauli repulsion is assumed to follow a power law as a function of the probed charge density. As the exponent in this power law is found to be largely independent of the sample molecule, our model provides a general method for simulating atomically resolved AFM images of organic molecules. For a single perylene-tetracarboxylic-dianhydride (PTCDA) molecule imaged with a CO-terminated tip, we find excellent agreement with the experimental data. Our model eliminates the need to take into account the full tip and sample system and therefore reduces computational cost by three orders of magnitude. (paper)

  18. Sound speed and oscillation frequencies for solar models evolved with Los Alamos ATOMIC opacities

    CERN Document Server

    Guzik, Joyce A; Walczak, P; Wood, S R; Mussack, K; Farag, E

    2016-01-01

    Los Alamos National Laboratory has calculated a new generation of radiative opacities (OPLIB data using the ATOMIC code) for elements with atomic number Z=1-30 with improved physics input, updated atomic data, and finer temperature grid to replace the Los Alamos LEDCOP opacities released in the year 2000. We calculate the evolution of standard solar models including these new opacities, and compare with models evolved using the Lawrence Livermore National Laboratory OPAL (Iglesias and Rogers 1996) opacities. We use the solar abundance mixture of Asplund et al. (2009). The new Los Alamos ATOMIC opacities have steeper opacity derivatives than those of OPAL for temperatures and densities of the solar interior radiative zone. We compare the calculated nonadiabatic solar oscillation frequencies and solar interior sound speed to observed frequencies and helioseismic inferences. The calculated sound-speed profiles are similar for models evolved using either the updated Iben evolution code (see \\cite{Guzik2010}), or ...

  19. 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.

  20. Mathematical modeling of nanomachining with atomic force microscope cantilevers

    International Nuclear Information System (INIS)

    This article theoretically analyzes the cutting depth and material removal rate of an atomic force microscope (AFM) cantilever during nanomachining. An analytical expression for the vibration frequency and displacement of the cantilever has been obtained by using the modified couple stress theory. The theory includes one additional material length scale parameter revealing the micro-scale effect. According to the analysis, the results show that the effect of size-dependent on the vibration behavior of the AFM cantilever is obvious. The maximum displacement of nanomachining with the AFM cantilever represents the cutting depth. The area under the displacement-time curve is related to the material removal rate. When the excitation frequency is closer to the nature frequency of the cantilever, a larger material removal rate is obtained

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

    International Nuclear Information System (INIS)

    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.

  2. Models of atoms in plasmas based on common formalism for bound and free electrons

    International Nuclear Information System (INIS)

    Atom-in-plasma models: Thomas-Fermi (TF) and INFERNO, AJCI and VAAQP, that use the same formalism for all electrons are briefly described and analyzed from the point of view of their thermodynamic consistence. While the TF and VAAQP models may be derived from variational principle and respect the virial theorem, it appears that two earlier quantum extensions of the quasi-classical TF model, INFERNO and AJCI, are not fully variational. The problems of the two latter approaches are analyzed from the point of view of the VAAQP model. However all quantum models seem to give unrealistic description of atoms in plasma at low temperature and high plasma densities. These difficulties are connected with the Wigner-Seitz cavity approach to non-central ions that is present in all considered models. Comparison of some equation-of-state data from TF, INFERNO and VAAQP models are shown on a chosen example. We report also on the status of our research on the frequency-dependent linear-response theory of atoms in plasma. A new Ehrenfest-type sum rule, originally proposed in the quantum VAAQP model, was proven in the case of the response of the TF atom with the Bloch hydrodynamics (TFB) and checked by numerical example. The TFB case allows one to have a direct insight into the rather involved mathematics of the self-consistent linear response calculations in situations when both the central atom and its plasma vicinity are perturbed by an electric field. (authors)

  3. Models of atoms in plasmas based on common formalism for bound and free electrons

    Science.gov (United States)

    Blenski, T.; Piron, R.; Caizergues, C.; Cichocki, B.

    2013-12-01

    Atom-in-plasma models: Thomas-Fermi (TF) and INFERNO, AJCI and VAAQP, that use the same formalism for all electrons are briefly described and analyzed from the point of view of their thermodynamic consistence. While the TF and VAAQP models may be derived from variational principle and respect the virial theorem, it appears that two earlier quantum extensions of the quasi-classical TF model, INFERNO and AJCI, are not fully variational. The problems of the two latter approaches are analyzed from the point of view of the VAAQP model. However all quantum models seem to give unrealistic description of atoms in plasma at low temperature and high plasma densities. These difficulties are connected with the Wigner-Seitz cavity approach to non-central ions that is present in all considered models. Comparison of some equation-of-state data from TF, INFERNO and VAAQP models are shown on a chosen example. We report also on the status of our research on the frequency-dependent linear-response theory of atoms in plasma. A new Ehrenfest-type sum rule, originally proposed in the quantum VAAQP model, was proven in the case of the response of the TF atom with the Bloch hydrodynamics (TFB) and checked by numerical example. The TFB case allows one to have a direct insight into the rather involved mathematics of the self-consistent linear response calculations in situations when both the central atom and its plasma vicinity are perturbed by an electric field.

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

    International Nuclear Information System (INIS)

    An analytical two-atom scattering model has been developed to treat the recent discovery of the enhancement near 1800 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%

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

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Petrosyan, D.; Valiente, M.; Fedorov, D. V.; Jensen, A. S.; Zinner, Nikolaj Thomas

    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...... find that bosonic atoms offer more flexibility for tuning independently the parameters of the spin Hamiltonian through interatomic (intra-species) interaction which is absent for fermions due to the Pauli exclusion principle. Our formalism can have important implications for control and manipulation of...

  6. UNCERTAINTIES IN ATOMIC DATA AND THEIR PROPAGATION THROUGH SPECTRAL MODELS. I

    International Nuclear Information System (INIS)

    We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of O III and Fe II and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe II].

  7. Influence of atomic modeling on integrated simulations of laser-produced Au plasmas.

    Science.gov (United States)

    Frank, Yechiel; Raicher, Erez; Ehrlich, Yosi; Hurvitz, Gilad; Shpilman, Zeev; Fraenkel, Moshe; Zigler, Arie; Henis, Zohar

    2015-11-01

    Time-integrated x-ray emission spectra of laser-irradiated Au disks were recorded using transmission grating spectrometry, at laser intensities of 10(13) to 10(14) W/cm(2). Radiation-hydrodynamics and atomic physics calculations were used to simulate the emitted spectra. Three major plasma regions can be recognized: the heat wave, the corona, and an intermediate region connecting them. An analysis of the spectral contribution of these three plasma regions to the integrated recorded spectrum is presented. The importance of accurate atomic modeling of the intermediate plasma region, between the corona and the heat wave, is highlighted. The influence of several aspects of the atomic modeling is demonstrated, in particular multiply-excited atomic configurations and departure from local thermal equilibrium. PMID:26651806

  8. Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I

    CERN Document Server

    Bautista, Manuel A; Quinet, Pascal; Dunn, Jay; Kallman, Theodore R Gull Timothy R; Mendoza, Claudio

    2013-01-01

    We present a method for computing uncertainties in spectral models, i.e. level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of O III and Fe II and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe II].

  9. UNCERTAINTIES IN ATOMIC DATA AND THEIR PROPAGATION THROUGH SPECTRAL MODELS. I

    Energy Technology Data Exchange (ETDEWEB)

    Bautista, M. A.; Fivet, V. [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States); Quinet, P. [Astrophysique et Spectroscopie, Universite de Mons-UMONS, B-7000 Mons (Belgium); Dunn, J. [Physical Science Department, Georgia Perimeter College, Dunwoody, GA 30338 (United States); Gull, T. R. [Code 667, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Kallman, T. R. [Code 662, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Mendoza, C., E-mail: manuel.bautista@wmich.edu [Centro de Fisica, Instituto Venezolano de Investigaciones Cientificas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of)

    2013-06-10

    We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data. We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of O III and Fe II and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe II].

  10. JANNUS: experimental validation at the scale of atomic modelling

    International Nuclear Information System (INIS)

    Ion irradiation is well suited to simulate neutron irradiation because primary knock-on atoms (PKA) produced by neutron collisions are self ions of the target. As the main difference, the energy spectrum of ion-produced PKAs is somewhat broader than in the case of fast neutrons. Studies of the combined effects of target damaging, ion implantation effects, helium and hydrogen production, and the occurrence of nuclear reactions should be performed by co-irradiation experiments (dual or triple beam irradiation). The JANNUS project (Joint Accelerators for Nano-sciences and NUclear Simulation) was started in 2002. Two experimental sites are involved. At Saclay, three electrostatic accelerators are being coupled: a new 3 MV Pelletron machine equipped with an Ecr multi-charged ion source, a 2.5 MV single ended Van de Graaff and a 2.25 MV General Ionex tandem. At Orsay, the 2 MV tandem ARAMIS and the 190 kV ion implanter IRMA are being coupled with a 200 kV TECNAI transmission electron microscope to allow simultaneous co-irradiation and observation. This paper will first discuss both advantages and limitations of the use of ion beam irradiation to simulate neutron irradiation. A technical description of both set-ups is then presented, and some details will be given concerning multi-irradiation facilities running worldwide. The main application fields of JANNUS will be further detailed (authors)

  11. Reasoning with Atomic-Scale Molecular Dynamic Models

    Science.gov (United States)

    Pallant, Amy; Tinker, Robert F.

    2004-01-01

    The studies reported in this paper are an initial effort to explore the applicability of computational models in introductory science learning. Two instructional interventions are described that use a molecular dynamics model embedded in a set of online learning activities with middle and high school students in 10 classrooms. The studies indicate…

  12. 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

    2015-12-01

    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.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. Electronic supplementary information (ESI) available: Three TEM movies, additional TEM data corresponding to movies, calculated models, and lifetime results. See DOI: 10.1039/c5nr05913e

  13. [Application of model 4650 type I compressor atomizer in bronchial challenge test].

    Science.gov (United States)

    Yuan, Y; Wang, Y; Zeng, J; He, T

    2000-06-01

    This study was directed to the feasibility of applying a simple atomizer-model 4650 type I (abbrev. M)-to bronchial challenge test. 92 cases of asthma were divided into 3 groups randomly. All of them were subjected to the bronchial challenge test by M atomizer, and by standard Dosimeter atomizer (abbrev. D) as a comparison. In the test by M atomizer, the times for inspiring challenging medicine were 1, 1.5 and 2 minutes for the 3 groups respectively, while the time for D atomizer was 1 minute for all. The results showed no significant differences (P > 0.2-0.5) between the two atomizers in the 3 groups, their values were linear correlated. When the inspiring time was 1 minute for both M and D, the test needed a higher concentration of challenging medicine for M than for D, their coefficient of correlation (r = 0.285) was relatively low. When inspiring time postponed to 1.5 minute for M, the difference in medicine concentration between M and D was smallest (-0.075 g/L), r = 0.665. However, a further postponed inspiring time to 2 minute for M reversely broadened their difference. These results indicated that the efficiency of M atomizer was a little lower than that of D, postponing the inspiring time for M could make up this weakness. A 1.5 minute inspiring time for M atomizer was the suggestion. Some modifications on M atomizer were done by us for a better efficiency, and the cheap and popular M atomizer could be a good replacement in bronchial challenge test. PMID:12515156

  14. Fast Three-Dimensional Method of Modeling Atomic Oxygen Undercutting of Protected Polymers

    Science.gov (United States)

    Snyder, Aaron; Banks, Bruce A.

    2002-01-01

    A method is presented to model atomic oxygen erosion of protected polymers in low Earth orbit (LEO). Undercutting of protected polymers by atomic oxygen occurs in LEO due to the presence of scratch, crack or pin-window defects in the protective coatings. As a means of providing a better understanding of undercutting processes, a fast method of modeling atomic-oxygen undercutting of protected polymers has been developed. Current simulation methods often rely on computationally expensive ray-tracing procedures to track the surface-to-surface movement of individual "atoms." The method introduced in this paper replaces slow individual particle approaches by substituting a model that utilizes both a geometric configuration-factor technique, which governs the diffuse transport of atoms between surfaces, and an efficient telescoping series algorithm, which rapidly integrates the cumulative effects stemming from the numerous atomic oxygen events occurring at the surfaces of an undercut cavity. This new method facilitates the systematic study of three-dimensional undercutting by allowing rapid simulations to be made over a wide range of erosion parameters.

  15. Simulating Quantum Spin Models using Rydberg-Excited Atomic Ensembles in Magnetic Microtrap Arrays

    CERN Document Server

    Whitlock, Shannon; Hannaford, Peter

    2016-01-01

    We propose a scheme to simulate lattice spin models based on strong and long-range interacting Rydberg atoms stored in a large-spacing array of magnetic microtraps. Each spin is encoded in a collective spin state involving a single $nP$ Rydberg atom excited from an ensemble of ground-state alkali atoms prepared via Rydberg blockade. After the excitation laser is switched off the Rydberg spin states on neighbouring lattice sites interact via general isotropic or anisotropic spin-spin interactions. To read out the collective spin states we propose a single Rydberg atom triggered avalanche scheme in which the presence of a single Rydberg atom conditionally transfers a large number of ground-state atoms in the trap to an untrapped state which can be readily detected by site-resolved absorption imaging. Such a quantum simulator should allow the study of quantum spin systems in almost arbitrary two-dimensional configurations. This paves the way towards engineering exotic spin models, such as spin models based on tr...

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

    DEFF Research Database (Denmark)

    Özen, C.; Zinner, Nikolaj Thomas

    2014-01-01

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

  17. Simple statistical model for predicting thermal atom diffusion on crystal surfaces

    International Nuclear Information System (INIS)

    A simple model based on the statistics of single atoms is developed to predict the diffusion rate of thermal atoms in (or on) bulk materials without empirical parameters. Compared with vast classical molecular-dynamics simulations for predicting the self-diffusion rate of Pt, Cu, and Ar adatoms on crystal surfaces, the model is proved to be much more accurate than the Arrhenius law and the transition state theory. Applying this model, the theoretical predictions agree well with the experimental values in the presented paper about the self-diffusion of Pt (Cu) adatoms on the surfaces

  18. Empirical model for electron impact ionization cross sections of neutral atoms

    International Nuclear Information System (INIS)

    A simple empirical formula is proposed for the rapid calculation of electron impact total ionization cross sections both for the open- and closed-shell neutral atoms considered in the range 1 ≤ Z ≤ 92 and the incident electron energies from threshold to about 104 eV. The results of the present analysis are compared with the available experimental and theoretical data. The proposed model provides a fast method for calculating fairly accurate electron impact total ionization cross sections of atoms. This model may be a prudent choice, for the practitioners in the field of applied sciences e.g. in plasma modeling, due to its simple inherent structure. (authors)

  19. Four-component united-atom model of bitumen

    CERN Document Server

    Hansen, Jesper S; Nielsen, Erik; Dyre, Jeppe C; Schrøder, Thomas B

    2013-01-01

    We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are being carried out using Graphic-Processor-Units based software in time spans in order of microseconds, and this enables the study of slow relaxation processes characterizing bitumen. This paper focuses on the high-temperature dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales as a result of the different constituents in the system. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear ...

  20. Nano Goes to School: A Teaching Model of the Atomic Force Microscope

    Science.gov (United States)

    Planinsic, Gorazd; Kovac, Janez

    2008-01-01

    The paper describes a teaching model of the atomic force microscope (AFM), which proved to be successful in the role of an introduction to nanoscience in high school. The model can demonstrate the two modes of operation of the AFM (contact mode and oscillating mode) as well as some basic principles that limit the resolution of the method. It can…

  1. 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...

  2. Supporting Students in Learning with Multiple Representation to Improve Student Mental Models on Atomic Structure Concepts

    Science.gov (United States)

    Sunyono; Yuanita, L.; Ibrahim, M.

    2015-01-01

    The aim of this research is identify the effectiveness of a multiple representation-based learning model, which builds a mental model within the concept of atomic structure. The research sample of 108 students in 3 classes is obtained randomly from among students of Mathematics and Science Education Studies using a stratified random sampling…

  3. Mathematical modelling of the liquid atomization process by cocurrent gas flow

    Science.gov (United States)

    Arkhipov, V. A.; Boiko, V. M.; Goldin, V. D.; Maslov, E. A.; Orlov, S. E.; Poplavskiy, S. V.; Usanina, A. S.; Zharova, I. K.

    2016-04-01

    This paper focuses on the physical-mathematical model of liquid atomization in the spray pattern of an ejection nozzle. A flow field of a gas phase behind the nozzle section is computed using the Ansys Fluent package. Dynamics of molten metal droplets in the gas phase within a trajectory approach is calculated. Using the presented model, numerical calculation results are given.

  4. Expansion of the USDA ARS Aerial Application spray atomization models

    Science.gov (United States)

    An effort is underway to update the USDA ARS aerial spray nozzle models using new droplet sizing instrumen-tation and measurement techniques. As part of this effort, the applicable maximum airspeed is being increased from 72 to 80 m/s to provide guidance to applicators when using new high speed air...

  5. Monte Carlo Technique Used to Model the Degradation of Internal Spacecraft Surfaces by Atomic Oxygen

    Science.gov (United States)

    Banks, Bruce A.; Miller, Sharon K.

    2004-01-01

    Atomic oxygen is one of the predominant constituents of Earth's upper atmosphere. It is created by the photodissociation of molecular oxygen (O2) into single O atoms by ultraviolet radiation. It is chemically very reactive because a single O atom readily combines with another O atom or with other atoms or molecules that can form a stable oxide. The effects of atomic oxygen on the external surfaces of spacecraft in low Earth orbit can have dire consequences for spacecraft life, and this is a well-known and much studied problem. Much less information is known about the effects of atomic oxygen on the internal surfaces of spacecraft. This degradation can occur when openings in components of the spacecraft exterior exist that allow the entry of atomic oxygen into regions that may not have direct atomic oxygen attack but rather scattered attack. Openings can exist because of spacecraft venting, microwave cavities, and apertures for Earth viewing, Sun sensors, or star trackers. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft were simulated at the NASA Glenn Research Center by using Monte Carlo computational techniques. A two-dimensional model was used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of the distance into a parallel-walled cavity. The model allows the atomic oxygen arrival direction, the Maxwell Boltzman temperature, and the ram energy to be varied along with the interaction parameters of the degree of recombination upon impact with polymer or nonreactive surfaces, the initial reaction probability, the reaction probability dependence upon energy and angle of attack, degree of specularity of scattering of reactive and nonreactive surfaces, and the degree of thermal accommodation upon impact with reactive and non-reactive surfaces to be varied to allow the model to produce atomic oxygen erosion geometries that replicate actual experimental results from space. The degree of

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

    International Nuclear Information System (INIS)

    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/

  7. Knowledge-based instantiation of full atomic detail into coarse-grain RNA 3D structural models

    OpenAIRE

    Jonikas, Magdalena A; RADMER, RANDALL J.; Altman, Russ B

    2009-01-01

    Motivation: The recent development of methods for modeling RNA 3D structures using coarse-grain approaches creates a need to bridge low- and high-resolution modeling methods. Although they contain topological information, coarse-grain models lack atomic detail, which limits their utility for some applications. Results: We have developed a method for adding full atomic detail to coarse-grain models of RNA 3D structures. Our method [Coarse to Atomic (C2A)] uses geometries observed in known RNA ...

  8. Many-Body Quantum Optics with Decaying Atomic Spin States: ($\\gamma$, $\\kappa$) Dicke model

    CERN Document Server

    Gelhausen, Jan; Strack, Philipp

    2016-01-01

    We provide a theory for quantum-optical realizations of the open Dicke model with internal, atomic spin states subject to uncorrelated, single-site spontaneous emission with rate $\\gamma$. This introduces a second decay channel for excitations to irreversibly dissipate into the environment, in addition to the photon loss with rate $\\kappa$. We compute the mean-field non-equilibrium steady states for spin and photon observables in the long-time limit, $t\\rightarrow \\infty$. Although $\\gamma$ does not conserve the total angular momentum of the spin array, we argue that our solution is exact in the thermodynamic limit, for the number of atoms $N\\rightarrow \\infty$. In light of recent and upcoming experiments realizing superradiant phase transitions using internal atomic states with pinned atoms in optical lattices, our work lays the foundation for the pursuit of a new class of open quantum magnets coupled to quantum light.

  9. An independent-atom-model description of ion-molecule collisions including geometric screening corrections

    Science.gov (United States)

    Lüdde, Hans Jürgen; Achenbach, Alexander; Kalkbrenner, Thilo; Jankowiak, Hans-Christian; Kirchner, Tom

    2016-04-01

    A new model to account for geometric screening corrections in an independent-atom-model description of ion-molecule collisions is introduced. The ion-molecule cross sections for net capture and net ionization are represented as weighted sums of atomic cross sections with weight factors that are determined from a geometric model of overlapping cross section areas. Results are presented for proton collisions with targets ranging from diatomic to complex polyatomic molecules. Significant improvement compared to simple additivity rule results and in general good agreement with experimental data are found. The flexibility of the approach opens up the possibility to study more detailed observables such as orientation-dependent and charge-state-correlated cross sections for a large class of complex targets ranging from biomolecules to atomic clusters.

  10. Various applications of atomic physics and kinetics codes to plasma modeling

    International Nuclear Information System (INIS)

    A collection of computer codes developed at Los Alamos have been applied to a variety of plasma modeling problems. The CATS, RATS, ACE, and GIPPER codes are used to calculate a consistent set of atomic physics data for a given problem. The calculated data include atomic energy levels, oscillator strengths, electron impact excitation and ionization cross sections, photoionization cross sections, and autoionization rates. The FINE and LINES codes access these data sets directly to perform plasma modeling calculations. Preliminary results of some of the current applications are presented, including, the calculation of holmium opacity, the modeling of plasma flat panel display devices, the analysis of some new results from the LANL TRIDENT laser and prediction of the radiative properties of the plasma wakefield light source for extreme ultraviolet lithography (EUVL). For the latter project, the simultaneous solution of atomic kinetics for the level populations and the Boltzmann equation for the electron energy distribution is currently being implemented. copyright 1996 American Institute of Physics

  11. Model studies on pump sump for Tarapur Atomic Power Plant

    International Nuclear Information System (INIS)

    In a typical pump intake composite model of Tarapur Project the flow conditions were improved and not only visible swirls and vortices were eliminated, but also prerotation observed at location of pump impeller in the rising pipe was reduced and swirls angles were kept below the 5 degree limit, assuring stable performance of the pump with respect to the sump geometry. (author). 9 refs., 3 figs., 4 tabs

  12. The effect of degenerate atomic levels on the field state dissipation in two-photon Jaynes-Cummings model

    Institute of Scientific and Technical Information of China (English)

    周玲; 宋鹤山; 李崇; 郭彦青

    2003-01-01

    The dissipation of the field in the two-photon Jaynes-Cummings model (JCM) with degenerate atomic levels was studied. The initial degenerate atomic state affects the field coherence loss. When the degenerate atom is initially in an equal probability superposition state, the field coherence loss is smallest. It is found that the degeneracy of the atomic level increases the period of entanglement between the atom and the field. When the degeneracy was considered, the coherence properties of the field could be affected by the reservoir qualitatively, if a nonlinear two-photon process is involved. This is different from the dissipation of one-photon JCM with degenerate atomic levels.

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

    DEFF Research Database (Denmark)

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

    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....

  14. Theory of quantum and classical connections in modeling atomic, molecular and electrodynamical systems

    CERN Document Server

    Popa, Alexandru

    2013-01-01

    Quantum and Classical Connections in Modeling Atomic, Molecular and Electrodynamic Systems is intended for scientists and graduate students interested in the foundations of quantum mechanics and applied scientists interested in accurate atomic and molecular models. This is a reference to those working in the new field of relativistic optics, in topics related to relativistic interactions between very intense laser beams and particles, and is based on 30 years of research. The novelty of this work consists of accurate connections between the properties of quantum equations and correspon

  15. Exact semi-relativistic model for ionization of atomic hydrogen by electron impact

    OpenAIRE

    Attaourti, Y.; Taj, S.; Manaut, B.

    2004-01-01

    We present a semi-relativistic model for the description of the ionization process of atomic hydrogen by electron impact in the first Born approximation by using the Darwin wave function to describe the bound state of atomic hydrogen and the Sommerfeld-Maue wave function to describe the ejected electron. This model, accurate to first order in $Z/c$ in the relativistic correction, shows that, even at low kinetic energies of the incident electron, spin effects are small but not negligible. Thes...

  16. Atomic Data and Spectral Models for FeII

    CERN Document Server

    Bautista, Manuel A; Ballance, Connor; Quinet, Pascal; Ferland, Gary; Mendoza, Claudio; Kallman, Timothy R

    2015-01-01

    We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe II. The data sets involve 52 levels from the $3d\\,^7$, $3d\\,^64s$, and $3d\\,^54s^2$ configurations. Computations of $A$-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree--Fock, Thomas--Fermi--Dirac potential, and Dirac--Fock methods; while the $R$-matrix plus intermediate coupling frame transformation, Breit--Pauli $R$-matrix and Dirac $R$-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe II] emission in the IR and optical regions as well as in the UV Fe...

  17. Multi-Scale Simulation of Atomization with small drops represented by Lagrangian Point-Particle Model

    Science.gov (United States)

    Ling, Yue; Zaleski, Stéphane; Institut Jean Le Rond d'Alembert Team

    2014-11-01

    Numerical simulation is conducted to investigate the drop formation and evolution in gas-assisted atomization. The atomizer consists of two parallel planar jets: the fast gas jet and the slow liquid jet. Due to the shear between gas and liquid streams, the liquid-gas interface is unstable, and this eventually leads to full atomization. A fundamental challenge in atomization simulations is the existence of multiple length scales involved. In order to accurately capture both the gas-liquid interface instability and the drop dynamics, a multi-scale multiphase flow simulation strategy is proposed. In the present model, the gas-liquid interface is resolved by the Volume-of-Fluid (VOF) method, while the small drops are represented by Lagrangian point-particle (LPP) models. Particular attention is paid on validating the coupling and conversion between LPP and VOF. The present model is validated by comparing with direct numerical simulation (DNS) results and also experimental data. The simulation results show complex coupling between the interface instability and the turbulent gas jet, which in turn influence the formation and evolution of the drops formed in atomization. ANR-11-MONU-0011.

  18. Exact theory and numeric results for short pulse ionization of simple model atom in one dimension

    CERN Document Server

    Rokhlenko, Alexander

    2015-01-01

    Our exact theory for continuous harmonic perturbation of a one dimensional model atom by parametric variations of its potential is generalized for the cases when a) the atom is exposed to short pulses of an external harmonic electric field and b) the forcing is represented by short bursts of different shape changing the strength of the binding potential. This work is motivated not only by the wide use of laser pulses for atomic ionization, but also by our earlier study of the same model which successfully described the ionization dynamics in all orders, i.e. the multi-photon processes, though being treated by the non-relativistic Schr\\"odinger equation. In particular, it was shown that the bound atom cannot survive the excitation of its potential caused by any non-zero frequency and amplitude of the continuous harmonic forcing. Our present analysis found important laws of the atomic ionization by short pulses, in particular the efficiency of ionizing this model system and presumably real ones as well.

  19. Laser-induced photofragmentation of triethylaluminum: Modeling H-atom production

    Science.gov (United States)

    Brum, Jeffrey L.; Deshmukh, Subhash; Koplitz, Brent

    1990-12-01

    A rate-equation approach is presented that models H-atom formation during the pulsed laser photolysis of a triethyl metal compound, the specific case being triethylaluminum excited at 193 nm. An excimer laser initiates the chemistry under collisionless conditions, and H atoms are produced that are detected using two-photon (121.6+364.7 nm) ionization. Experimentally, the H-atom intensity is monitored as a function of photolysis laser power. Mechanistically, the primary photodissociation step is postulated to involve cleavage of the metal-carbon bond, thereby producing an ethyl radical. This species can then either: (1) form C2H4 and H directly; or (2) absorb an additional photon and produce an H-atom photofragment. The rate equations and their solutions allow one to calculate how H-atom production should vary as a function of photolysis laser power, and the interplay between the two H-atom production channels is calculated for various absorption cross sections and dissociation rates. A comparison with experimental power dependence data suggests that an overall one-photon dissociation process predominates under the experimental conditions actually used.

  20. Predicting Transcription Factor Specificity with All-Atom Models

    CERN Document Server

    Rahi, Sahand Jamal; Mirny, Leonid A; Kardar, Mehran

    2008-01-01

    The binding of a transcription factor (TF) to a DNA operator site can initiate or repress the expression of a gene. Computational prediction of sites recognized by a TF has traditionally relied upon knowledge of several cognate sites, rather than an ab initio approach. Here, we examine the possibility of using structure-based energy calculations that require no knowledge of bound sites but rather start with the structure of a protein-DNA complex. We study the PurR E. coli TF, and explore to which extent atomistic models of protein-DNA complexes can be used to distinguish between cognate and non-cognate DNA sites. Particular emphasis is placed on systematic evaluation of this approach by comparing its performance with bioinformatic methods, by testing it against random decoys and sites of homologous TFs. We also examine a set of experimental mutations in both DNA and the protein. Using our explicit estimates of energy, we show that the specificity for PurR is dominated by direct protein-DNA interactions, and w...

  1. Atomic Model and Micelle Dynamics of QS-21 Saponin

    Directory of Open Access Journals (Sweden)

    Conrado Pedebos

    2014-03-01

    Full Text Available QS-21 is a saponin extracted from Quillaja saponaria, widely investigated as a vaccine immunoadjuvant. However, QS-21 use is mainly limited by its chemical instability, significant variety in molecular composition and low tolerance dose in mammals. Also, this compound tends to form micelles in a concentration-dependent manner. Here, we aimed to characterize its conformation and the process of micelle formation, both experimentally and computationally. Therefore, molecular dynamics (MD simulations were performed in systems containing different numbers of QS-21 molecules in aqueous solution, in order to evaluate the spontaneous micelle formation. The applied methodology allowed the generation of micelles whose sizes were shown to be in high agreement with small-angle X-ray scattering (SAXS. Furthermore, the ester linkage between fucose and acyl chain was less solvated in the micellar form, suggesting a reduction in hydrolysis. This is the first atomistic interpretation of previous experimental data, the first micellar characterization of saponin micelles by SAXS and first tridimensional model of a micelle constituted of saponins, contributing to the understanding of the molecular basis of these compounds.

  2. Understanding the Formation Mechanism of Two-Dimensional Atomic Islands on Crystal Surfaces by the Condensing Potential Model

    Science.gov (United States)

    Yin, Cong; Lin, Zheng-Zhe; Li, Min; Tang, Hao

    2016-04-01

    A condensing potential (CP) model was established for predicting the geometric structure of two-dimensional (2D) atomic islands on crystal surfaces. To further verify the CP model, statistical molecular dynamics simulations are performed to investigate the trapping adatom process of atomic island steps on Pt (111). According to the detailed analysis on the adatom trapping process, the CP model should be a universal theory to understand the shape of the 2D atomic islands on crystal surfaces.

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

    International Nuclear Information System (INIS)

    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

  4. A model of optical trapping cold atoms using a metallic nano wire with surface plasmon effect

    Science.gov (United States)

    Thi Phuong Lan, Nguyen; Thi Nga, Do; Viet, Nguyen Ai

    2016-06-01

    In this work, we construct a new model of optical trapping cold atoms with a metallic nano wire by using surface plasmon effect generated by strong field of laser beams. Using the skin effect, we send a strong oscillated electromagnetic filed through the surface of a metallic nano wire. The local field generated by evanescent effect creates an effective attractive potential near the surface of metallic nano wires. The consideration of some possible boundary and frequency conditions might lead to non-trivial bound state solution for a cold atom. We discus also the case of the laser reflection optical trap with shell-core design, and compare our model with another recent schemes of cold atom optical traps using optical fibers and carbon nanotubes.

  5. 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) of...

  6. Non local thermodynamic equilibrium self-consistent average atom model for plasma physics

    International Nuclear Information System (INIS)

    A time-dependent collisional-radiative average-atom model is presented to study statistical properties of highly-charged ion plasmas in off-equilibrium conditions. Atomic structure is described either with a screened-hydrogenic model including l-splitting, or by calculating one electron states in a self-consistent average-atom potential. Collisional and radiative excitation/deexcitation and ionization/recombination rats, as well as auto-ionization and dielectronic recombination rates, are formulated within the average-configuration framework. A good agreement with experiment is found for the charge-state distribution of a gold plasma at electron and density temperature equal to 6 x 1020 cm-3 and 2200 eV. (author)

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

    International Nuclear Information System (INIS)

    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.

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

    Science.gov (United States)

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

    2012-10-01

    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 \\vec{k} 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.

  9. Electromagnetically induced transparency with cold Rydberg atoms: Superatom model beyond the weak-probe approximation

    Science.gov (United States)

    Liu, Yi-Mou; Yan, Dong; Tian, Xue-Dong; Cui, Cui-Li; Wu, Jin-Hui

    2014-03-01

    We present an improved superatom model for examining nonlinear optical responses of cold Rydberg atoms in the regime of electromagnetically induced transparency (EIT). By going beyond the weak-probe approximation, we find that several higher-order collective states should be included to correctly describe the coherent Rydberg excitation of superatoms. Otherwise, numerical results based on the simple ladder system of superatoms will contribute wrong predictions on light intensity and photon correlation of the transmitted probe field. In particular, a great photon-bunching effect will be improperly expected somewhere out of the EIT window in one dilute atomic sample. The essence of this improved superatom model lies in that it can provide reliable predictions on the nonlinear Rydberg-EIT phenomena even in dense atomic samples and may be extended to realize lossless conditional light interactions in appropriate multilevel systems exhibiting dipole blockade.

  10. 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.

  11. General model of depolarization and transfer of polarization of singly ionized atoms by collisions with hydrogen atoms

    CERN Document Server

    Derouich, Moncef

    2016-01-01

    Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the $p$-levels of ions for large number of values of the effective principal quantum number $n^{*}$ and the Uns\\"old energy $E_p$. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, $n^{*}$ and $E_p$ are obtained, and are shown to reproduce the original data with accuracy clearly better than 10\\%. These relationships allow quick calculations of the ...

  12. Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former

    International Nuclear Information System (INIS)

    The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes–Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude. (paper)

  13. Atomic Dipole Squeezing in the Correlated Two-Mode Two-Photon Jaynes-Cummings Model

    Science.gov (United States)

    Dong, Zhengchao; Zhao, Yonglin

    1996-01-01

    In this paper, we study the atomic dipole squeezing in the correlated two-mode two-photon JC model with the field initially in the correlated two-mode SU(1,1) coherent state. The effects of detuning, field intensity and number difference between the two field modes are investigated through numerical calculation.

  14. A simple model for atomic layer doped field-effect transistor (ALD-FET) electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Mora R, M.E. [Centro de Investigaciones en Optica, Unidad Aguascalientes. Juan de Montoro 207, Zona Centro, 20000 Aguascalientes (Mexico); Gaggero S, L.M. [Escuela de Fisica, Universidad Autonoma de Zacatecas, Av. Preparatoria 301, 98060 Zacatecas (Mexico)

    1998-12-31

    We propose a simple potential model based on the Thomas-Fermi approximation to reproduce the main properties of the electronic structure of an atomic layer doped field effect transistor. Preliminary numerical results for a Si-based ALD-FET justify why bound electronic states are not observed in the experiment. (Author)

  15. Evolution of the superposition of displaced number states with the two-atom multiphoton Jaynes Cummings model: interference and entanglement

    Science.gov (United States)

    El-Orany, Faisal A. A.

    2006-11-01

    In this paper, we study the evolution of two two-level atoms interacting with a single-mode quantized radiation field, namely, the two-atom multiphoton Jaynes-Cummings model (JCM). We assume that the field and the atoms are initially prepared in the superposition of displaced number states and excited atomic states, respectively. For this system, we investigate the atomic inversion, Wigner function, phase distribution and entanglement. We show that for symmetric (asymmetric) atoms, the system can generate asymmetric (symmetric) cat states at a quarter of the revival time. Furthermore, the degrees of entanglement for the field-atoms and the one-atom-remainder tangles depend on the rate of energy flow between the parties. The interference in phase space decreases the degree of entanglement in the bipartite.

  16. 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.

  17. Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

    International Nuclear Information System (INIS)

    The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential (le- ECP) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The le- ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contributions to the cluster-adsorbate bonding energy are discussed. 31 refs., 1 fig., 1 tab

  18. Mathematical Modeling of Ultracold Few-Body Processes in Atomic Traps

    Directory of Open Access Journals (Sweden)

    Melezhik V.S.

    2016-01-01

    Full Text Available We discuss computational aspects of the developed mathematical models for ultracold few-body processes in atomic traps. The key element of the elaborated computational schemes is a nondirect product discrete variable representation (npDVR we have suggested and applied to the time-dependent and stationary Schrödinger equations with a few spatial variables. It turned out that this approach is very effcient in quantitative analysis of low-dimensional ultracold few-body systems arising in confined geometry of atomic traps. The effciency of the method is demonstrated here on two examples. A brief review is also given of novel results obtained recently.

  19. A kinetic neutral atom model for tokamak scrape-off layer tubulence simulations

    OpenAIRE

    Wersal, Christoph; Ricci, Paolo; Halpern, Federico David; Riva, Fabio

    2014-01-01

    The first-principle understanding of the processes in the Scrape-Off-Layer (SOL) of a tokamak is crucial for the developement of a thermonuclear re- actor. Since the plasma temperature in the SOL is rather low, the plasma is typically not fully ionized, and the neutral atoms play an important role in determining the SOL regimes. The description of a simple kinetic model for neutral atoms in the SOL is presented and first results of self-consistent non-linear turbulence simulations with the GB...

  20. Applications of quantum and classical connections in modeling atomic, molecular and electrodynamic systems

    CERN Document Server

    Popa, Alexandru

    2013-01-01

    Applications of Quantum and Classical Connections in Modeling Atomic, Molecular and Electrodynamical Systems is a reference on the new field of relativistic optics, examining topics related to relativistic interactions between very intense laser beams and particles. Based on 30 years of research, this unique book connects the properties of quantum equations to corresponding classical equations used to calculate the energetic values and the symmetry properties of atomic, molecular and electrodynamical systems. In addition, it examines applications for these methods, and for the calculation of

  1. Model for Interaction Between Photon and Cold Atom in QED Cavity

    Institute of Scientific and Technical Information of China (English)

    ZHANG Li; WANG Cheng; LI Yan-Min; RUAN Sheng-Ping; XUAN Li

    2004-01-01

    A model has been established for the interaction between a single-mode optical field and a 2-energy-level cold atom with exact analytic solutions given. The processes of momentum and energy exchanges between the optical field and the cold atom due to the interaction between them are discussed in detail, and a formula has been given for the variation of momentum and energy exchange volumes with time t in dress state while both the effects of photon recoil and Doppler effect are taken into consideration.

  2. Application of sampling theory in modeling of continuum processes: photoionization cross-sections of atoms

    CERN Document Server

    Kozlov, Alex; Quiney, Harry

    2016-01-01

    We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are considered: a model example in which the final state is a free particle, the hydrogen atom and neutral atomic sodium. The method exploits the Whittaker-Shannon-Kotel'nikov sampling theorem, which is widely used in digital signal sampling and reconstruction. The approach reproduces known data with very good accuracy and converges to the exact solution with increase of the basis set size.

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

    Science.gov (United States)

    Bu, Shen-Ping; Zhang, Guo-Feng; Liu, Jia; Chen, Zi-Yu

    2008-12-01

    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-ɛ 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.

  4. Multiple-cascade model for the filling of hollow Ne atoms moving below an Al surface

    International Nuclear Information System (INIS)

    Analytic expressions for a multiple-cascade model were derived to study the filling of L and K vacancies of hollow Ne atoms moving in shallow layers of an Al surface. The model requires cross sections for charge transfer into the L shell of the projectile that were determined from molecular-orbital calculations including screening effects of hollow atoms and asymptotic solid-state energies. The analysis accounts for mechanisms of Landau-Zener curve crossing and Fano-Lichten promotion. To describe the transport of the electrons within the solid, absorption and buildup effects were taken into account. The results from the cascade model show good agreement with angular distributions of Ne K Auger electrons recently measured. Attenuation effects were found to produce shifts in the K Auger spectra at varying observation angles. The significant difference previously observed for the mean L-shell occupation numbers during L and K Auger emission is explained by the present model

  5. An extended empirical model for L- and M-shell ionizations of atoms

    CERN Document Server

    Talukder, M R

    2011-01-01

    An extension of the analytical model of Talukder et al (Int. J. Mass Spectrom. 269 (2008) 118) is proposed to estimate electron impact single L- and M-shell ionization cross sections of atoms with incident energy from threshold to ultra-relativistic range. Comparisons are made with other theoretical calculations. It is found that this model agrees well with the experimental data and quantum calculations.

  6. Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics

    OpenAIRE

    Andrzej Koliński; Maksim Kouza; Dominik Gront; Sebastian Kmiecik; Jacek Wabik

    2013-01-01

    We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combi...

  7. Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD) Reactor

    OpenAIRE

    Curtisha D. Travis; Raymond A. Adomaitis

    2013-01-01

    A laboratory-scale atomic layer deposition (ALD) reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm ...

  8. 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

    2015-02-01

    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. PMID:25393218

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

    International Nuclear Information System (INIS)

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

    International Nuclear Information System (INIS)

    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

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

    International Nuclear Information System (INIS)

    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

  13. 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.

  14. Anisotropic character of atoms in a two-dimensional Frenkel-Kontorova model

    Institute of Scientific and Technical Information of China (English)

    Wang Cang-Long; Duan Wen-Shan; Chen Jian-Min; Shi Yu-Ren

    2011-01-01

    The dynamics of a certain density of interacting atoms arranged on a two-dimensional square lattice, which is made to slide over a two-dimensional periodic substrate potential with also the quare lattice symmetry, in the presence of dissipation, by an externally applied driving force, is studied. By rotating the misfit angle θ, the dynamical behaviour displays two different tribological regimes: one is smooth, the other becomes intermittent. We comment both on the nature of the atomic dynamics in the locked-to-sliding transition, and on the dynamical states displayed during the atom motion at different values of the driving force. In tribological applications, we also investigate how the main model parameters such as the stiffness strength and the magnitude of the adhesive force affect the static friction of the system.In particular, our simulation indicates that the superlubricity will appear.

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

    International Nuclear Information System (INIS)

    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.

  16. Adsorption and recombination of hydrogen atoms on a model graphite surface. [in interstellar space

    Science.gov (United States)

    Aronowitz, S.; Chang, S.

    1985-01-01

    The adsorption and recombination of atomic hydrogen on a model graphite grain have been examined in a series of calculations in which a modified, iterative, extended Hueckel program was used. The hydrogen atom is found to be chemisorbed at a site with a zero-point binding energy of 0.7 eV and at an equilibrium distance of 2.25 A above the site. Despite a barrier of about 0.4 eV between adjacent sites, calculations suggest that at temperatures as low as 10 K, an H atom will tunnel through to adjacent sites in less than one nanosecond. However, a potential barrier to the recombination of two hydrogen atoms has been found which displays high sensitivity to the mutual arrangement of the two hydrogen atoms with respect to the graphite surface. Results show that at very low temperatures, recombinations can occur only by tunneling. Consistent with experiment, the region in which H2 begins to form exhibits a repulsive potential with respect to possible chemisorption of the incipient H2 entity.

  17. Atomic distributions in model Cu-Al alloys: a Monte Carlo simulation

    International Nuclear Information System (INIS)

    In this paper we report the results of Monte Carlo simulation of the atomic distributions in the Cu - Al solid solutions. We use the ABV model of the alloy where it is assumed the pair interaction approach between nearest neighbors atoms and constant ordering energy. The dynamic was introduced by the movement of a vacancy that exchanges of place with the nearest neighbors atoms. The simulation was made on a fcc lattice with 256 and 2048 sites, using periodic boundary conditions to avoid edge effects. It was determined the probability of formation of different atomic clusters A13-mBm (m 0, 1, 2, ... 13) consisting of 13 atoms, as a function of temperature, as well as the first short-range parameters of Warren-Cowley . It was found that in the alloy Cu + 14at% Al is observed thermal polymorphism in the formation of clusters of C1 and C2, while in the alloy Cu +12.5 at.% Al is not such an exchange between the clusters C1 and C2. (author)

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

    International Nuclear Information System (INIS)

    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)

  19. A phenomenological model of the growth of two-species atomic Bose-Einstein condensates

    International Nuclear Information System (INIS)

    We introduce a phenomenological mean-field model to describe the growth of immiscible two-species atomic Bose-Einstein condensates towards some equilibrium. Our model is based on the coupled Gross-Pitaevskii equations with the addition of dissipative terms to account for growth. While our model may be applied generally, we take a recent Rb-Cs experiment [McCarron et al., Phys. Rev. A 84 011603(R) (2011)] as a case study. As the condensates grow, they can pass through ranging transient density structures which can be distinct from the equilibrium states, although such a model always predicts the predominance of one condensate species over longer evolution times.

  20. Collisional radiative model for heavy atoms in hot non-local-thermodynamical-equilibrium plasmas

    Science.gov (United States)

    Bar-Shalom, A.; Oreg, J.; Klapisch, M.

    1997-07-01

    A collisional radiative model for calculating non-local-thermodynamical-equilibrium (non-LTE) spectra of heavy atoms in hot plasmas has been developed, taking into account the numerous excited and autoionizing states. This model uses superconfigurations as effective levels with an iterative procedure which converges to the detailed configuration spectrum. The non-LTE opacities and emissivities may serve as a reliable benchmark for simpler on-line models in hydrodynamic code simulations. The model is tested against detailed configuration calculations of selenium and is applied to non-LTE optically thin plasma of lutetium.

  1. Modeling the heating and atomic kinetics of a photoionized neon plasma experiment

    Science.gov (United States)

    Lockard, Tom E.

    Motivated by gas cell photoionized plasma experiments performed by our group at the Z facility of Sandia National Laboratories, we discuss in this dissertation a modeling study of the heating and ionization of the plasma for conditions characteristic of these experiments. Photoionized plasmas are non-equilibrium systems driven by a broadband x-ray radiation flux. They are commonly found in astrophysics but rarely seen in the laboratory. Several modeling tools have been employed: (1) a view-factor computer code constrained with side x-ray power and gated monochromatic image measurements of the z-pinch radiation, to model the time-history of the photon-energy resolved x-ray flux driving the photoionized plasma, (2) a Boltzmann self-consistent electron and atomic kinetics model to simulate the electron distribution function and configuration-averaged atomic kinetics, (3) a radiation-hydrodynamics code with inline non-equilibrium atomic kinetics to perform a comprehensive numerical simulation of the experiment and plasma heating, and (4) steady-state and time-dependent collisional-radiative atomic kinetics calculations with fine-structure energy level description to assess transient effects in the ionization and charge state distribution of the plasma. The results indicate that the photon-energy resolved x-ray flux impinging on the front window of the gas cell is very well approximated by a linear combination of three geometrically-diluted Planckian distributions. Knowledge of the spectral details of the x-ray drive turned out to be important for the heating and ionization of the plasma. The free electrons in the plasma thermalize quickly relative to the timescales associated with the time-history of the x-ray drive and the plasma atomic kinetics. Hence, electrons are well described by a Maxwellian energy distribution of a single temperature. This finding is important to support the application of a radiation-hydrodynamic model to simulate the experiment. It is found

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

    International Nuclear Information System (INIS)

    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 W24+ to W33+ 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 W44+ ion, the tungsten concentration is determined to be n(W44+)/ne= 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)

  3. A Monte Carlo model for seeded atomic flows in the transition regime

    International Nuclear Information System (INIS)

    A simple model for the numerical determination of separation effects in seeded atomic gas flows is presented. The model is based on the known possibility to provide a statistically convergent estimate of the exact solution for a linear transport equation using the test particle Monte Carlo method. Accordingly, the flow field of the main gas is preliminary calculated and as a second step the linear transport equations obtained by fixing the target distribution in the collision term of the Boltzmann equation for both main and minority components are solved. Both solutions are based on appropriately devised test particle Monte Carlo methods. The second step, the critical one in evaluating the separation effects, is exact and thereby completely free of numerical diffusion. The model is described in details and illustrated by 2D test cases of atomic separation in shock fronts.

  4. Quantum model for double ionization of atoms in strong laser fields

    CERN Document Server

    Prauzner-Bechcicki, Jakub S; Eckhardt, Bruno; Zakrzewski, Jakub

    2007-01-01

    Double ionization of atoms in strong laser pulses is discussed by use of a simplified atomic model. Each electron is allowed to move along the lines indicated by the positions of the Stark saddles when the phase of the field changes. The effective two dimensional model resembles to a large extend the known 1+1 dimensional aligned electrons model, but enables correlated escape of electrons with equal momenta -- the phenomenon observed experimentally. The time-dependent solution of the Schrodinger equation allows us to discuss in detail the time dynamics of the ionization process, formation of electronic wavepackets and the development of the final momenta distribution. In particular, we are able to distinguish between sequential double ionization, where electrons escape during different half-cycles of the pulse, and non-sequential one, where they escape during the same half-cycle. We consider the dependence of the measurable quantities on the absolute phase of the light pulse.

  5. 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…

  6. Modeling of atomic processes and radiation hydrodynamics in the plasma light sources using laser-discharge hybrid pumping

    International Nuclear Information System (INIS)

    We study modeling of laser-assisted discharge pumped plasma (LA-DPP) EUV sources, based on coupled hydrodynamics and atomic process simulations. Conditions to obtain intense EUV emission are discussed, by pumping uniform preformed plasma. Development of an accurate atomic model of Sn is also discussed, to calculate temperature and density dependence of the coefficients of radiative transfer of Sn plasmas. (author)

  7. 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

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

    International Nuclear Information System (INIS)

    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 MCDF value of B. Saha et al

  9. Coupled molecular and cantilever dynamics model for frequency-modulated atomic force microscopy

    Science.gov (United States)

    Klocke, Michael

    2016-01-01

    Summary A molecular dynamics model is presented, which adds harmonic potentials to the atomic interactions to mimic the elastic properties of an AFM cantilever. It gives new insight into the correlation between the experimentally monitored frequency shift and cantilever damping due to the interaction between tip atoms and scanned surface. Applying the model to ionic crystals with rock salt structure two damping mechanisms are investigated, which occur separately or simultaneously depending on the tip position. These mechanisms are adhesion hysteresis on the one hand and lateral excitations of the cantilever on the other. We find that the short range Lennard-Jones part of the atomic interaction alone is sufficient for changing the predominant mechanism. When the long range ionic interaction is switched off, the two damping mechanisms occur with a completely different pattern, which is explained by the energy landscape for the apex atom of the tip. In this case the adhesion hysteresis is always associated with a distinct lateral displacement of the tip. It is shown how this may lead to a systematic shift between the periodic patterns obtained from the frequency and from the damping signal, respectively. PMID:27335760

  10. Atomic hydration potentials using a Monte Carlo Reference State (MCRS for protein solvation modeling

    Directory of Open Access Journals (Sweden)

    Makeev Vsevolod J

    2007-03-01

    Full Text Available Abstract Background Accurate description of protein interaction with aqueous solvent is crucial for modeling of protein folding, protein-protein interaction, and drug design. Efforts to build a working description of solvation, both by continuous models and by molecular dynamics, yield controversial results. Specifically constructed knowledge-based potentials appear to be promising for accounting for the solvation at the molecular level, yet have not been used for this purpose. Results We developed original knowledge-based potentials to study protein hydration at the level of atom contacts. The potentials were obtained using a new Monte Carlo reference state (MCRS, which simulates the expected probability density of atom-atom contacts via exhaustive sampling of structure space with random probes. Using the MCRS allowed us to calculate the expected atom contact densities with high resolution over a broad distance range including very short distances. Knowledge-based potentials for hydration of protein atoms of different types were obtained based on frequencies of their contacts at different distances with protein-bound water molecules, in a non-redundant training data base of 1776 proteins with known 3D structures. Protein hydration sites were predicted in a test set of 12 proteins with experimentally determined water locations. The MCRS greatly improves prediction of water locations over existing methods. In addition, the contribution of the energy of macromolecular solvation into total folding free energy was estimated, and tested in fold recognition experiments. The correct folds were preferred over all the misfolded decoys for the majority of proteins from the improved Rosetta decoy set based on the structure hydration energy alone. Conclusion MCRS atomic hydration potentials provide a detailed distance-dependent description of hydropathies of individual protein atoms. This allows placement of water molecules on the surface of proteins and in

  11. Schroedinger atom

    International Nuclear Information System (INIS)

    Features of an electrodynamical interpretation suggested by Schroedinger for the wave function are discribed. According to this conception electron charges are continuously distributed all over the volume of an atomic system. The proof is given that classical electrodynamics keeps its action inside atom. Schroedinger's atom has been shown to be the only model in which electrones do not lose their energy for emission when they move around nucleus. A significance of the distributed electron charge self-field is estimated. Practical applications of this conception have been noted including the new trend in quantum electrodynamics. Experimental and theoretical corroborations of the atom model with a continuous electron charge are adduced

  12. 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 with t...... describing the thermal state of the particles in the spray. Therefore, the model includes a full thermal solver for the droplets, which also takes the rapid solidification of different drop sizes into account.......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 with the...... model for droplet cooling and solidification. The model is tested and validated against results from literature and experiments. Subsequently, the model is used to simulate the complex flow fields in the spray forming process and the results are discussed. The presented model of the spray forming...

  13. Effect of External Radiation Filed on the Properties of the Atoms and Cavity Field in the Tavis-Cummings Model

    Institute of Scientific and Technical Information of China (English)

    王忠纯

    2004-01-01

    @@ We study the properties of the atoms and cavity field in the Tavis-Cummings Model where the two atoms interact each other and also are driven by an external classical field.We consider the special case that the cavity is initially in a coherent state.After work out the atomic inversion, the average photons number and the Mandel parameter in the driven Tavis-Cummings Model, we do numerical analysis of them, and pay special attention to the dynamical behavior of the atoms and the cavity field modified by the external field.

  14. Atomic density functional and diagram of structures in the phase field crystal model

    Science.gov (United States)

    Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.

    2016-02-01

    The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.

  15. 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

    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 by...... 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...

  16. 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 with the...... model for droplet cooling and solidification. The model is tested and validated against results from literature and experiments. Subsequently, the model is used to simulate the complex flow fields in the spray forming process and the results are discussed. The presented model of the spray forming...... process is able to predict the droplet size distribution of the spray from the process conditions, by introducing submodels for the melt fragmentation and successive secondary break-up processes as part of the spray model. Furthermore, the competition of drop break-up and solidification is derived by...

  17. Computational model for non-LTE atomic process in laser produced plasmas

    Science.gov (United States)

    Takabe, Hideaki; Nishikawa, Takeshi

    1994-02-01

    A computational model for simulating hydro-radiation phenomena has been studied relating to the partially ionized gold plasma produced by irradiation of intense laser light. The screened hydrogenic model with l-splitting effect and the average ion model are used to determine the atomic state of gold ions in the collisional radiative equilibrium. A statistical method is used to evaluate the spectral opacity and emissivity due to the clusters of line transitions. The x-ray conversion rate and spectrum calculated with the hydrodynamic code ILESTA coupled with opacity and emissivity are compared with those observed experimentally.

  18. Atom-field entanglement in the Jaynes-Cummings model without rotating wave approximation

    Science.gov (United States)

    Mirzaee, M.; Batavani, M.

    2015-04-01

    In this paper, we present a structure for obtaining the exact eigenfunctions and eigenvalues of the Jaynes-Cummings model (JCM) without the rotating wave approximation (RWA). We study the evolution of the system in the strong coupling region using the time evolution operator without RWA. The entanglement of the system without RWA is investigated using the Von Neumann entropy as an entanglement measure. It is interesting that in the weak coupling regime, the population of the atomic levels and Von Neumann entropy without RWA model shows a good agreement with the RWA whereas in strong coupling domain, the results of these two models are quite different.

  19. Argon 4s and 4p Excited States Atomic Data Applied in ARC-JET Modeling

    Directory of Open Access Journals (Sweden)

    K. Katsonis

    2011-01-01

    Full Text Available Evaluated atomic data concerning the 4s and 4p configurations of Ar I are averaged in order to simplify their use in various cases of Ar plasma modeling and diagnostics. These data are used here to model a low-power arcjet, running with Argon at low pressure. In so doing, they are explicitly introduced in the chemical processes included in a fluid Navier-Stokes type code, allowing for evaluation of the spectroscopically measurable level populations and of the electronic temperatures. The characteristics of the model are described and the main processes are discussed in view of the results of the calculations.

  20. Structure and Thermodynamic Properties of Liquid Transition Metals with Different Embedded-Atom Method Models

    Institute of Scientific and Technical Information of China (English)

    王金照; 陈民; 过增元

    2002-01-01

    Pair distribution functions and constant-volume heat capacities of liquid copper, silver and nickel have been calculated by molecular dynamics simulations with four different versions of the embedded-atom method (EAM) model, namely, the versions of Johnson, Mei, Cai and Pohlong. The simulated structural properties with the four potential models show reasonable agreement with experiments and have little difference with each other, while the calculated heat capacities with the different EAM versions show remarkable discrepancies. Detailed analyses of the energy of the liquid metallic system show that, to predict successfully the heat capacity, an EAM model should match the state equation first proposed by Rose.

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

    International Nuclear Information System (INIS)

    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

  2. Monte Carlo simulation of atomic aggregates formation in model bcc binary alloys. Preliminary report

    International Nuclear Information System (INIS)

    By means of the Monte Carlo simulation an atomistic description of the structure of model bcc binary alloys was made. We used ABV model of the alloy where the approach of pair interaction to first neighbours with constant ordering energy is assumed. The dynamics was introduced by means of a vacancy that interchanges of place with nearest neighbouring atoms. The simulations were made in a bcc lattice with 128, 1024, 8192 and 16000 sites, applying periodic boundary conditions to avoid edge effects. We calculate the formation probabilities of different atomic aggregate A9-m Bm (m = 0, 1, 2,... 9) as function of concentration of the components and the temperature. In some regions of temperature and concentration, compositional and thermal polymorphism of aggregates is observed. (author)

  3. The diamond pyramid structure in electroless copper deposit, its atomic model and molecular dynamics simulation

    International Nuclear Information System (INIS)

    In this paper, we report the discovery of the diamond pyramid structures in the electroless copper deposits on both epoxy and stainless steel substrates. The surface morphology of the structure was characterized with scanning electron microscope (SEM). According to the morphological feature of the structure, an atom model was brought forward in order to describe the possible mechanism of forming such structure. Molecular dynamics (MD) simulations were then carried out to investigate the growing process of the diamond pyramid structure. The final structures of the simulation were compared with the SEM images and the atomic model. The radial distribution function of the final structures of the simulation was compared with that calculated from the X-ray diffraction pattern of the electroless copper deposit sample

  4. The diamond pyramid structure in electroless copper deposit, its atomic model and molecular dynamics simulation

    Science.gov (United States)

    Wu, X.; Sha, W.

    2008-12-01

    In this paper, we report the discovery of the diamond pyramid structures in the electroless copper deposits on both epoxy and stainless steel substrates. The surface morphology of the structure was characterized with scanning electron microscope (SEM). According to the morphological feature of the structure, an atom model was brought forward in order to describe the possible mechanism of forming such structure. Molecular dynamics (MD) simulations were then carried out to investigate the growing process of the diamond pyramid structure. The final structures of the simulation were compared with the SEM images and the atomic model. The radial distribution function of the final structures of the simulation was compared with that calculated from the X-ray diffraction pattern of the electroless copper deposit sample.

  5. Atomization modeling in a multiphase flow environment and comparison with experiments

    Science.gov (United States)

    Liang, P. Y.; Schuman, M. D.

    1990-01-01

    An atomization model based on Reitz's instability wave analysis has been implemented into the ARICC3D multiphase CFD combustion code. Preliminary test runs with cold non-evaporating liquid jet and coaxial gas-liquid atomization cases appeared to have verified basic performance of the model, generating realistic-looking sprays. Furthermore, the extended liquid jet is explicitly resolved, and predicted jet lengths agree well with classical correlations. Fair agreement with test data is obtained for predicted spray tip penetrations and liquid mass flux radial distributions, with obvious room for improvement. Some numerical problems also appear to have resulted with the current implementation when low gas Mach number and high liquid velocities are involved.

  6. Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Andrzej Koliński

    2013-05-01

    Full Text Available We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.

  7. Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics

    CERN Document Server

    Wabik, Jacek; Gront, Dominik; Kouza, Maksim; Kolinski, Andrzej

    2013-01-01

    We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.

  8. Average-Atom Model for X-ray Scattering from Warm Dense Matter

    CERN Document Server

    Johnson, W R; Cheng, K T

    2012-01-01

    A scheme for analyzing Thomson scattering of x-rays by warm dense matter, based on the average-atom model, is developed. Emphasis is given to x-ray scattering by bound electrons. Contributions to the scattered x-ray spectrum from elastic scattering by electrons moving with the ions and from inelastic scattering by free and bound electrons are evaluated using parameters (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) taken from the average-atom model. The resulting scheme provides a relatively simple diagnostic for use in connection with x-ray scattering measurements. Applications are given to dense hydrogen, beryllium, aluminum, titanium, and tin plasmas. At high momentum transfer, contributions from inelastic scattering by bound electrons are dominant features of the scattered x-ray spectrum for aluminum, titanium, and tin.

  9. Atoms in optical networks. A simple tridimensional model; Atomos en redes opticas. Un modelo tridimensional sencillo

    Energy Technology Data Exchange (ETDEWEB)

    Balleza D, E

    2004-07-01

    In the first chapter of this work we will show a detailed analysis of the one cooling Doppler phenomenon that appears when a laser induces a dipolar moment to the atoms in such a way that these may interact with him to transfer moment to the field with the subsequent decrease of kinetic energy that macroscopically it is translated in cooling of the atomic cloud. When the experiments of atomic cooling were carried out it was observed that the temperature was smaller to the one than it predicted the cooling Doppler, this originates the creation of a theory but it dies in which the over simplification is eliminated that the alone atom consists of two energy levels and levels are introduced of it structures fine that are able to explain the extra cooling. To this phenomenon it is called Sisifo effect and it is studied detailedly in the chapter two. The first two chapters talk each other about the atomic cooling, but it stops that the atomic cloud can be manipulated, before being confined, problem that we will expose in the chapter three with experimental solutions that at the moment they are implemented in the laboratories around the world. In particular we will concentrate on the traps FORT (Far Off Resonance Trap, trap very outside of resonance) that confine to the atoms in optic nets. The lasers gaussianos originate a potential sinusoidal along the propagation address and gaussiano in the perpendicular plane to this. In the I surrender four he/she intends a three-dimensional model that substitutes To the variation sinusoidal for a function crenel and he/she makes an approach To first order in the radial dependence to obtain an oscillator potential Harmonic instead of the gaussiano that you taenia. The pattern is solved in a similar way To the pattern unidimensional of bands: they are the functions of wave solution For every period and they are coupled among if so that they satisfy conditions of rhythm, When making this you arrives to a womb that couples the

  10. Error sources in atomic force microscopy for dimensional measurements: Taxonomy and modeling

    DEFF Research Database (Denmark)

    Marinello, F.; Voltan, A.; Savio, E.; Carmignato, S.; De Chiffre, Leonardo

    2010-01-01

    This paper aimed at identifying the error sources that occur in dimensional measurements performed using atomic force microscopy. In particular, a set of characterization techniques for errors quantification is presented. The discussion on error sources is organized in four main categories......: scanning system, tip-surface interaction, environment, and data processing. The discussed errors include scaling effects, squareness errors, hysteresis, creep, tip convolution, and thermal drift. A mathematical model of the measurement system is eventually described, as a reference basis for errors...

  11. On model materials designed by atomic layer deposition for catalysis purposes

    OpenAIRE

    2011-01-01

    The aim of this work was to investigate the potential of model materials designed by atomic layer deposition toward applications in catalysis research. Molybdenum based catalysts promoted with cobalt were selected as target materials, considering their important roles in various industrial processes. Particular attention was paid to understand the growth dynamics of the ALD processes involved and further to characterize the obtained materials carefully. It was of main concern to verify the fe...

  12. Symmetry chains for atomic shell model III. Symmetry chains conserving total orbital angular momentum

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, M.S. (Royal Military Coll. of Canada, Kingston, Ontario); Gruber, B. (Technische Univ. Clausthal, Clausthal-Zellerfeld (Germany, F.R.). Inst. fuer Theoretische Physik)

    1982-01-01

    In this article symmetry chains for the atomic shell model are investigated which lead from the group SO(8l+-5) to the subgroup SOsub(L)(3). The tail group SOsub(L)(3) corresponds to total orbital angular momentum. Along these chains total orbital angular momentum L is a good quantum number, but not total spin S. Total orbital angular momentum can be considered as being made up of four quasi angular momenta.

  13. A mathematical model for the atomic clock error in case of jumps

    International Nuclear Information System (INIS)

    We extend the mathematical model based on stochastic differential equations describing the error gained by an atomic clock to the cases of anomalous behavior including jumps and an increase of instability. We prove an exact iterative solution that can be useful for clock simulation, prediction, and interpretation, as well as for the understanding of the impact of clock error in the overall system in which clocks may be inserted as, for example, the Global Satellite Navigation Systems. (authors)

  14. The diamond pyramid structure in electroless copper deposit, its atomic model and molecular dynamics simulation

    OpenAIRE

    Sha, Wei

    2008-01-01

    In this seminar, I will talk about the discovery of the diamond pyramid structures in the electroless copper deposits on both epoxy and stainless steel substrates. The surface morphology of the structure was characterized with scanning electron microscopy (SEM). According to the morphological feature of the structure, an atom model was brought forward in order to describe the possible mechanism of forming such structure. Molecular dynamics simulations were then carried out to investigate the ...

  15. Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

    DEFF Research Database (Denmark)

    Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

    2005-01-01

    Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between...... the full nonequilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including nonequilibrium heating and provide...

  16. THE POTENTIAL MODEL INVESTIGATION OF STARK EFFECT IN CAESIUM RYDBERG STATE ATOMS AND COMPARISON WITH EXPERIMENT

    Institute of Scientific and Technical Information of China (English)

    HU ZHENG-FA; ZHOU SHI-KANG; GONG SHUN-SHENG; ZHAN MING-SHENG

    2000-01-01

    The potential model method for computation of Stark structure of Cs Rydberg states atoms and oscillator strength is described,for external electric fields varying from 0 to 600V/cm.Anticrossing,l-mixing and n-mixing phenomena are observed clearly from the map of Stark.Corresponding experiment is performed under the same condition,and the two results are in good agreement with each other within the experimental uncertainty.

  17. Study of a Model Humic Acid-type Polymer by Fluorescence Spectroscopy and Atomic Force Microscopy

    OpenAIRE

    Marcos Antonio Piza; Nelson Consolin-Filho; Sérgio da Costa Saab; Daiana Kotra Deda; Fábio de Lima Leite; Marcilene Ferrari Barriquello; Ladislau Martin-Neto

    2012-01-01

    A model HA-type polymer of para-benzoquinone synthetic humic acid (SHA) and its complexes with copper, iron and manganese metal ions were studied using atomic force microscopy (AFM). Natural humic acids (HA) and synthetic humic acids (SHA) were examined by fluorescence spectroscopy, which indicated similarity of SHA and HA spectra. The AFM images of SHA and its complexes revealed variable morphologies, such as small spheres, aggregates and a sponge-like structure. The SHA complexes displayed ...

  18. Breit and Quantum Electrodynamics Energy Contributions in Multielectron Atoms from the Relativistic Screened Hydrogenic Model

    Science.gov (United States)

    Di Rocco, Héctor O.; Lanzini, Fernando

    2016-04-01

    The correction to the Coulomb repulsion between two electrons due to the exchange of a transverse photon, referred to as the Breit interaction, as well as the main quantum electrodynamics contributions to the atomic energies (self-energy and vacuum polarization), are calculated using the recently formulated relativistic screened hydrogenic model. Comparison with the results of multiconfiguration Dirac-Hartree-Fock calculations and experimental X- ray energies is made.

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

    International Nuclear Information System (INIS)

    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

  20. Model for Atomic Oxygen Visible Line Emissions in Comet C/1995 O1 Hale-Bopp

    CERN Document Server

    Raghuram, Susarla

    2012-01-01

    We have recently developed a coupled chemistry-emission model for the green and red-doublet emissions of atomic oxygen on comet Hyakutake. In the present work we applied our model to comet Hale-Bopp, which had an order of magnitude higher H2O production rate than comet Hyakutake, to evaluate the photochemistry associated with the production and loss of O(1S) and O(1D) atoms and emission processes of green and red-doublet lines. We present the wavelength-dependent photo-attenuation rates for different photodissociation processes forming O(1S) and O(1D). The calculated radiative efficiency profiles of O(1S) and O(1D) atoms show that in comet Hale-Bopp the green and red-doublet emissions are emitted mostly above radial distances of 10^3 and 10^4 km, respectively. The model calculated [OI] 6300 A emission surface brightness and average intensity over the Fabry-P{\\'e}rot spectrometer field of view are consistent with the observation of Morgenthaler et al. (2001), while the intensity ratio of green to red-doublet e...

  1. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    International Nuclear Information System (INIS)

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author)

  2. Effect of Li atoms in solid solution on recrystallization and texture development in model Al-0.8%Li alloy

    Energy Technology Data Exchange (ETDEWEB)

    Lewandowska, M.; Mizera, J.; Wawrzykowski, J.W. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland)

    1995-12-31

    In this work the influence of Li atoms in solid solution on plastic deformation, recrystallization and texture development in model Al-0.8%Li alloy was investigated. It was stated that Li atoms lead to shear band formation during cold rolling. Moreover, in compare with traditional aluminium alloys, the interactions between grain boundaries and Li atoms causes a continuous recrystallization and the formation of a different texture. (author). 6 refs, 6 figs.

  3. A Complete Model Helium Atom: Theoretical Emissivities, the Case B Approximation, and the Primordial Helium Abundance

    Science.gov (United States)

    Porter, R. L.; Bauman, R. P.; MacAdam, K. B.; Ferland, G. J.

    2004-12-01

    We have completed the development of a new model helium atom for the spectra simulation code Cloudy. All relevant astrophysically significant processes are included, and the spectrum is solved self-consistently with the thermal and ionization structure of the simulated system. We present here an overview of the differences that distinguish our model from those by previous authors. We also compare predicted case B emissivities with those from previous works. The differences will have significant consequences for the interpretation of spectra of a wide variety of systems. We also explore deviations from the case B approximation and present an estimate of the primordial helium abundance.

  4. Atomic and molecular data for plasma modelling. Summary report of the final research coordination meeting

    International Nuclear Information System (INIS)

    The final Research Coordination Meeting on 'Atom and Molecular Data for Plasma Modelling' of the Coordinated Research Project (CRP) was held on 17-19 November 2008, at IAEA Headquarters in Vienna. Participants summarized the results obtained in the course of the CRP, and the impact of the data on modelling, especially for the plasma edge and divertor regions. Data needs still exist, and the specialists hoped that further research on these processes will be supported in the future. The discussions, conclusions and recommendations of the RCM are described in this report. (author)

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

    CERN Document Server

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

    2015-01-01

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

  6. Error analysis for momentum conservation in Atomic-Continuum Coupled Model

    Science.gov (United States)

    Yang, Yantao; Cui, Junzhi; Han, Tiansi

    2016-04-01

    Atomic-Continuum Coupled Model (ACCM) is a multiscale computation model proposed by Xiang et al. (in IOP conference series materials science and engineering, 2010), which is used to study and simulate dynamics and thermal-mechanical coupling behavior of crystal materials, especially metallic crystals. In this paper, we construct a set of interpolation basis functions for the common BCC and FCC lattices, respectively, implementing the computation of ACCM. Based on this interpolation approximation, we give a rigorous mathematical analysis of the error of momentum conservation equation introduced by ACCM, and derive a sequence of inequalities that bound the error. Numerical experiment is carried out to verify our result.

  7. Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction of Pt

    DEFF Research Database (Denmark)

    Tritsaris, Georgios; Greeley, Jeffrey Philip; Rossmeisl, Jan;

    2011-01-01

    both the specific and mass activities for particle sizes in the range between 2 and 30 nm. The mass activity is calculated to be maximized for particles of a diameter between 2 and 4 nm. Our study demonstrates how an atomic-scale description of the surface microstructure is a key component in...... understanding particle size effects on the activity of catalytic nanoparticles.......We estimate the activity of the oxygen reduction reaction on platinum nanoparticles of sizes of practical importance. The proposed model explicitly accounts for surface irregularities and their effect on the activity of neighboring sites. The model reproduces the experimentally observed trends in...

  8. 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

    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 by...... comparing experimental and calculated results for the powder particles of 12Cr-Mo-V steel. The study is also focusing on some aspects of the process which are not available experimentally, e.g. the effect of undercooling and gas/metal ratio on the solidification. The important effect of these parameters has...

  9. Yang–Baxter integrable models in experiments: from condensed matter to ultracold atoms

    International Nuclear Information System (INIS)

    The Yang–Baxter equation has long been recognised as the masterkey to integrability, providing the basis for exactly solved models which capture the fundamental physics of a number of realistic classical and quantum systems. In this article we provide an introductory survey of the impact of Yang–Baxter integrable models on experiments in condensed matter physics and ultracold atoms. A number of prominent examples are covered, including the hard-hexagon model, the Heisenberg spin chain, the transverse quantum Ising chain, a spin ladder model, the Lieb–Liniger Bose gas, the Gaudin–Yang Fermi gas and the two-site Bose–Hubbard model. The review concludes by pointing to some other recent developments with promise for further progress. (review)

  10. Shock Hugoniots based on the self-consistent average atom (SCAA) model. Theory and experiments. (Second revision)

    Science.gov (United States)

    Rozsnyai, Balazs F.

    2012-03-01

    We use a "self-consistent average atom" (SCAA) model to compute shock Hugoniots for aluminum, iron, molybdenum, strontium, barium and thulium. The pressures and energies include relativistic effects. We make comparisons with the Thomas-Fermi-Dirac (TFD) model and with the available experimental data including pressures, shock and particle speeds and energy deposition. The connection between the usage of the "average atom" (AA) model and "detailed configuration accounting" (DCA) is discussed in the Appendix.

  11. An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water

    Energy Technology Data Exchange (ETDEWEB)

    Stauffer, D.; Dragneva, N.; Floriano, W. B.; Rubel, O. [Thunder Bay Regional Research Institute, 290 Munro St, Thunder Bay, Ontario P7B 6V4 (Canada); Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7A 7T1 (Canada); Mawhinney, R. C. [Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7A 7T1 (Canada); Fanchini, G. [Physics and Astronomy, University of Western Ontario, 1151 Richmond St, London, Ontario N6A 3K7 (Canada); French, S. [University of Calgary, South Health Campus, 4448 Front St. SE, Calgary, Alberta T3M 1M4 (Canada)

    2014-07-28

    Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

  12. Refinement of atomic models in high resolution EM reconstructions using Flex-EM and local assessment.

    Science.gov (United States)

    Joseph, Agnel Praveen; Malhotra, Sony; Burnley, Tom; Wood, Chris; Clare, Daniel K; Winn, Martyn; Topf, Maya

    2016-05-01

    As the resolutions of Three Dimensional Electron Microscopic reconstructions of biological macromolecules are being improved, there is a need for better fitting and refinement methods at high resolutions and robust approaches for model assessment. Flex-EM/MODELLER has been used for flexible fitting of atomic models in intermediate-to-low resolution density maps of different biological systems. Here, we demonstrate the suitability of the method to successfully refine structures at higher resolutions (2.5-4.5Å) using both simulated and experimental data, including a newly processed map of Apo-GroEL. A hierarchical refinement protocol was adopted where the rigid body definitions are relaxed and atom displacement steps are reduced progressively at successive stages of refinement. For the assessment of local fit, we used the SMOC (segment-based Manders' overlap coefficient) score, while the model quality was checked using the Qmean score. Comparison of SMOC profiles at different stages of refinement helped in detecting regions that are poorly fitted. We also show how initial model errors can have significant impact on the goodness-of-fit. Finally, we discuss the implementation of Flex-EM in the CCP-EM software suite. PMID:26988127

  13. Refinement of atomic models in high resolution EM reconstructions using Flex-EM and local assessment

    Science.gov (United States)

    Joseph, Agnel Praveen; Malhotra, Sony; Burnley, Tom; Wood, Chris; Clare, Daniel K.; Winn, Martyn; Topf, Maya

    2016-01-01

    As the resolutions of Three Dimensional Electron Microscopic reconstructions of biological macromolecules are being improved, there is a need for better fitting and refinement methods at high resolutions and robust approaches for model assessment. Flex-EM/MODELLER has been used for flexible fitting of atomic models in intermediate-to-low resolution density maps of different biological systems. Here, we demonstrate the suitability of the method to successfully refine structures at higher resolutions (2.5–4.5 Å) using both simulated and experimental data, including a newly processed map of Apo-GroEL. A hierarchical refinement protocol was adopted where the rigid body definitions are relaxed and atom displacement steps are reduced progressively at successive stages of refinement. For the assessment of local fit, we used the SMOC (segment-based Manders’ overlap coefficient) score, while the model quality was checked using the Qmean score. Comparison of SMOC profiles at different stages of refinement helped in detecting regions that are poorly fitted. We also show how initial model errors can have significant impact on the goodness-of-fit. Finally, we discuss the implementation of Flex-EM in the CCP-EM software suite. PMID:26988127

  14. Charge-state-dependent energy loss of slow ions. II. Statistical atom model

    Science.gov (United States)

    Wilhelm, Richard A.; Möller, Wolfhard

    2016-05-01

    A model for charge-dependent energy loss of slow ions is developed based on the Thomas-Fermi statistical model of atoms. Using a modified electrostatic potential which takes the ionic charge into account, nuclear and electronic energy transfers are calculated, the latter by an extension of the Firsov model. To evaluate the importance of multiple collisions even in nanometer-thick target materials we use the charge-state-dependent potentials in a Monte Carlo simulation in the binary collision approximation and compare the results to experiment. The Monte Carlo results reproduce the incident charge-state dependence of measured data well [see R. A. Wilhelm et al., Phys. Rev. A 93, 052708 (2016), 10.1103/PhysRevA.93.052708], even though the experimentally observed charge exchange dependence is not included in the model.

  15. 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.

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

    International Nuclear Information System (INIS)

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

    International Nuclear Information System (INIS)

    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

  18. Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Zhang; He, Wenjie; Duan, Chenlong [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Chen, Rong, E-mail: rongchen@mail.hust.edu.cn [State Key Laboratory of Digital Manufacturing Equipment and Technology, School of Mechanical Science and Engineering, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Shan, Bin [State Key Laboratory of Material Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

    2016-01-15

    Spatial atomic layer deposition (SALD) is a promising technology with the aim of combining the advantages of excellent uniformity and conformity of temporal atomic layer deposition (ALD), and an industrial scalable and continuous process. In this manuscript, an experimental and numerical combined model of atmospheric SALD system is presented. To establish the connection between the process parameters and the growth efficiency, a quantitative model on reactant isolation, throughput, and precursor utilization is performed based on the separation gas flow rate, carrier gas flow rate, and precursor mass fraction. The simulation results based on this model show an inverse relation between the precursor usage and the carrier gas flow rate. With the constant carrier gas flow, the relationship of precursor usage and precursor mass fraction follows monotonic function. The precursor concentration, regardless of gas velocity, is the determinant factor of the minimal residual time. The narrow gap between precursor injecting heads and the substrate surface in general SALD system leads to a low Péclet number. In this situation, the gas diffusion act as a leading role in the precursor transport in the small gap rather than the convection. Fluid kinetics from the numerical model is independent of the specific structure, which is instructive for the SALD geometry design as well as its process optimization.

  19. Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition

    International Nuclear Information System (INIS)

    Spatial atomic layer deposition (SALD) is a promising technology with the aim of combining the advantages of excellent uniformity and conformity of temporal atomic layer deposition (ALD), and an industrial scalable and continuous process. In this manuscript, an experimental and numerical combined model of atmospheric SALD system is presented. To establish the connection between the process parameters and the growth efficiency, a quantitative model on reactant isolation, throughput, and precursor utilization is performed based on the separation gas flow rate, carrier gas flow rate, and precursor mass fraction. The simulation results based on this model show an inverse relation between the precursor usage and the carrier gas flow rate. With the constant carrier gas flow, the relationship of precursor usage and precursor mass fraction follows monotonic function. The precursor concentration, regardless of gas velocity, is the determinant factor of the minimal residual time. The narrow gap between precursor injecting heads and the substrate surface in general SALD system leads to a low Péclet number. In this situation, the gas diffusion act as a leading role in the precursor transport in the small gap rather than the convection. Fluid kinetics from the numerical model is independent of the specific structure, which is instructive for the SALD geometry design as well as its process optimization

  20. Mg line formation in late-type stellar atmospheres: I. The model atom

    CERN Document Server

    Osorio, Y; Lind, K; Belyaev, A K; Spielfiedel, A; Guitou, M; Feautrier, N

    2015-01-01

    Mg is often traced in late-type stars using lines of neutral magnesium, which is expected to be subject to departures from LTE. The astrophysical importance of Mg as well as its relative simplicity from an atomic physics point of view, makes it a prime target and test bed for detailed ab initio non-LTE modelling in stellar atmospheres. For the low-lying states of Mg i, electron collision data were calculated using the R-matrix method. Calculations for collisional broadening by neutral hydrogen were also performed where data were missing. These calculations, together with data from the literature, were used to build a model atom. First, the modelling was tested by comparisons with observed spectra of benchmark stars with well-known parameters. Second, the spectral line behaviour and uncertainties were explored by extensive experiments in which sets of collisional data were changed or removed. The modelled spectra agree well with observed spectra. The line-to-line scatter in the derived abundances shows improve...

  1. Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

    Science.gov (United States)

    Wang, Junmei; Cieplak, Piotr; Li, Jie; Hou, Tingjun; Luo, Ray; Duan, Yong

    2011-03-31

    In this work, four types of polarizable models have been developed for calculating interactions between atomic charges and induced point dipoles. These include the Applequist, Thole linear, Thole exponential model, and the Thole Tinker-like. The polarizability models have been optimized to reproduce the experimental static molecular polarizabilities obtained from the molecular refraction measurements on a set of 420 molecules reported by Bosque and Sales. We grouped the models into five sets depending on the interaction types, that is, whether the interactions of two atoms that form the bond, bond angle, and dihedral angle are turned off or scaled down. When 1-2 (bonded) and 1-3 (separated by two bonds) interactions are turned off, 1-4 (separated by three bonds) interactions are scaled down, or both, all models including the Applequist model achieved similar performance: the average percentage error (APE) ranges from 1.15 to 1.23%, and the average unsigned error (AUE) ranges from 0.143 to 0.158 Å(3). When the short-range 1-2, 1-3, and full 1-4 terms are taken into account (set D models), the APE ranges from 1.30 to 1.58% for the three Thole models, whereas the Applequist model (DA) has a significantly larger APE (3.82%). The AUE ranges from 0.166 to 0.196 Å(3) for the three Thole models, compared with 0.446 Å(3) for the Applequist model. Further assessment using the 70-molecule van Duijnen and Swart data set clearly showed that the developed models are both accurate and highly transferable and are in fact have smaller errors than the models developed using this particular data set (set E models). The fact that A, B, and C model sets are notably more accurate than both D and E model sets strongly suggests that the inclusion of 1-2 and 1-3 interactions reduces the transferability and accuracy. PMID:21391553

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

    International Nuclear Information System (INIS)

    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

  3. 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.

  4. Quantum simulation of the Hubbard model with dopant atoms in silicon

    Science.gov (United States)

    Salfi, J.; Mol, J. A.; Rahman, R.; Klimeck, G.; Simmons, M. Y.; Hollenberg, L. C. L.; Rogge, S.

    2016-04-01

    In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard phenomena such as unconventional superconductivity and spin liquids are more difficult to simulate using cold atoms. To date the required single-site measurements and cooling remain problematic, while only ensemble measurements have been achieved. Here we simulate a two-site Hubbard Hamiltonian at low effective temperatures with single-site resolution using subsurface dopants in silicon. We measure quasi-particle tunnelling maps of spin-resolved states with atomic resolution, finding interference processes from which the entanglement entropy and Hubbard interactions are quantified. Entanglement, determined by spin and orbital degrees of freedom, increases with increasing valence bond length. We find separation-tunable Hubbard interaction strengths that are suitable for simulating strongly correlated phenomena in larger arrays of dopants, establishing dopants as a platform for quantum simulation of the Hubbard model.

  5. Modeling contact formation between atomic-sized gold tips via molecular dynamics

    International Nuclear Information System (INIS)

    The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These instruments routinely measure the conductance across the nano-sized electrodes as they are brought into contact and separated, permitting conductance traces to be recorded that are plots of conductance versus the distance between the electrodes. One interesting feature of the conductance traces is that for some metals and geometric configurations a jump in the value of the conductance is observed right before contact between the electrodes, a phenomenon known as jump-to-contact. This paper considers, from a computational point of view, the dynamics of contact between two gold nano-electrodes. Repeated indentation of the two surfaces on each other is performed in two crystallographic orientations of face-centred cubic gold, namely (001) and (111). Ultimately, the intention is to identify the structures at the atomic level at the moment of first contact between the surfaces, since the value of the conductance is related to the minimum cross-section in the contact region. Conductance values obtained in this way are determined using first principles electronic transport calculations, with atomic configurations taken from the molecular dynamics simulations serving as input structures

  6. A theoretical model for electron transfer in ion-atom collisions: Calculations for the collision of a proton with an argon atom

    International Nuclear Information System (INIS)

    We have developed a theoretical model of ion-atom collisions based on the time-dependent density-functional theory. We solve the time-dependent Kohn-Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. Taking advantage of the real-space grid method, we introduce the 'coordinate space translation' technique to allow one to focus on a certain space of interest. Benchmark calculations are given for collisions between proton and argon over a wide range of impact energy. Electron transfer total cross sections showed a fairly good agreement with available experimental data. -- Highlights: → We have developed a theoretical model of ion-atom collisions based on TDDFT. → The coordinate space translation technique was introduced into present calculation. → Charge transfer cross sections showed a good agreement with available experimental data.

  7. A crack model of the Hiroshima atomic bomb. Explanation of the contradiction of 'Dosimetry system 1986'

    International Nuclear Information System (INIS)

    There has been a discrepancy between the Dosimetry system 1986 (DS86) and measured data, and its causes have long been discussed. In this study the problem is discussed according to a bare-fission-neutron leakage model of the Hiroshima atomic bomb. The Hiroshima type bomb was a gun type and two parts of subcritical uranium was brought together in the head of the bomb, which was made with a thick steel body. One of the difficulties is that all of the atomic bombs ever used have been an implosion type except for this Hiroshima type. Therefore, there are no available data for this type of the atomic bomb. The present model assumes a disassembly of the bomb (crack formation) at the process of the chain reaction. The crack has a 3 cm parallel spacing, which is parallel to the horizontal plane across the fission center in the bomb body. In addition, the height of the neutron emission point was elevated about 90 m from the estimated height of 580 m. The height of 580 m was estimated by the shadows produced according to heat ray on the corner of concrete buildings and tombstones. Therefore it implies the bomb dropped 90 m and formed fireball. In the present study the neutron transport calculations were performed, and it was verified that the activity data of 152Eu, 60Co and 36Cl which was induced by thermal neutrons, and 32P by fast neutrons, are simultaneously explained within the data scattering. The kerma at the typical 1.5 km ground range distances increases 3 and 8 times higher than DS86 based on the symmetric and asymmetric model, respectively. Influence for the radiation risk estimation based on the epidemiological data in Hiroshima and Nagasaki should be reconsidered. (author)

  8. Analogies in the teaching of Thomson and Bohr’s atomic models: A critic analysis about students’ reasoning

    OpenAIRE

    Vinícius Catão de Assis Souza; Rosária da Silva Justi; Poliana Flávia Maia Ferreira

    2006-01-01

    Assuming (i) the importance of using analogies in science teaching, (ii) the learning difficulties related to the atomic models both discussed in the literature and observed in our previous research, and (iii) the gap found in the literature concerning studies that probe how students really understand analogies presented to them in science teaching, we investigate, in this study, how students from the Medium Level understand the atomic models from analogies used to present and explain them. I...

  9. Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

    Science.gov (United States)

    Glaessgen, E. H.; Saether, E.; Yamakov, V.

    2008-01-01

    Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

  10. Models for L-shell filling of slow hollow atoms moving below a surface

    International Nuclear Information System (INIS)

    A multiple cascade model is used to analyze the filling of L- and K-vacancies of hollow Ne atoms moving in shallow layers of an Al (111) surface. The model requires cross sections for charge transfer into the L-shell of the projectile which were determined from molecular-orbital calculations based on solid-state energies and screening effects. The analysis includes mechanisms of Landau-Zener curve-crossing and Fano-Lichten promotion. Absorption and build-up effects within the solid were taken into account. The results from the cascade model show good agreement with the ratio of L- to K-Auger emission recently measured for Ne9+ incident on Al. (orig.)

  11. Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal.

    Science.gov (United States)

    Lintuvuori, Juho; Straka, Michal; Vaara, Juha

    2007-03-01

    We present constant-pressure Monte Carlo simulations of nuclear magnetic resonance (NMR) spectral parameters, nuclear magnetic shielding relative to the free atom as well as nuclear quadrupole coupling, for atomic xenon dissolved in a model thermotropic liquid crystal. The solvent is described by Gay-Berne (GB) molecules with parametrization kappa=4.4, kappa{'}=20.0 , and mu=nu=1 . The reduced pressure of P{*}=2.0 is used. Previous simulations of a pure GB system with this parametrization have shown that upon lowering the temperature, the model exhibits isotropic, nematic, smectic- A , and smectic- B /molecular crystal phases. We introduce spherical xenon solutes and adjust the energy and length scales of the GB-Xe interaction to those of the GB-GB interaction. This is done through first principles quantum chemical calculations carried out for a dimer of model mesogens as well as the mesogen-xenon complex. We preparametrize quantum chemically the Xe nuclear shielding and quadrupole coupling tensors when interacting with the model mesogen, and use the parametrization in a pairwise additive fashion in the analysis of the simulation. We present the temperature evolution of {129/131}Xe shielding and 131Xe quadrupole coupling in the different phases of the GB model. From the simulations, separate isotropic and anisotropic contributions to the experimentally available total shielding can be obtained. At the experimentally relevant concentration, the presence of the xenon atoms does not significantly affect the phase behavior as compared to the pure GB model. The simulations reproduce many of the characteristic experimental features of Xe NMR in real thermotropic LCs: Discontinuity in the value or trends of the shielding and quadrupole coupling at the nematic-isotropic and smectic-A-nematic phase transitions, nonlinear shift evolution in the nematic phase reflecting the behavior of the orientational order parameter, and decreasing shift in the smectic-A phase. The last

  12. Atomic quantum simulation of a three-dimensional U(1) gauge-Higgs model

    CERN Document Server

    Kuno, Yoshihito; Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2016-01-01

    In this paper, we study atomic quantum simulations of a U(1) gauge-Higgs model on a three-dimensional (3D) spatial lattice. We start from an extended 3D Bose-Hubbard model with nearest-neighbor repulsions and show that it can simulate a U(1) gauge-Higgs model with next nearest-neighbor Higgs couplings. Here the phase of the boson variable on each site of the optical lattice describes the vector potential on each link of the gauge-model lattice. To determine the phase diagram of the gauge-Higgs model at a zero temperature, we perform Monte-Carlo simulations of the corresponding 3+1-dimensional U(1) gauge-Higgs model, and obtain the three phases, i.e., the confinement, Coulomb and Higgs phases. To investigate the dynamical properties of the gauge-Higgs model, we apply the Gross-Pitaevskii equations to the extended Bose-Hubbard model. We simulate the time-evolution of an electric flux initially put on a straight line connecting two external point charges. We also calculate the potential energy between this pair ...

  13. Benchmarking atomic physics models for magnetically confined fusion plasma physics experiments

    International Nuclear Information System (INIS)

    In present magnetically confined fusion devices, high and intermediate Z impurities are either puffed into the plasma for divertor radiative cooling experiments or are sputtered from the high Z plasma facing armor. The beneficial cooling of the edge as well as the detrimental radiative losses from the core of these impurities can be properly understood only if the atomic physics used in the modeling of the cooling curves is very accurate. To this end, a comprehensive experimental and theoretical analysis of some relevant impurities is undertaken. Gases (Ne, Ar, Kr, and Xe) are puffed and nongases are introduced through laser ablation into the FTU tokamak plasma. The charge state distributions and total density of these impurities are determined from spatial scans of several photometrically calibrated vacuum ultraviolet and x-ray spectrographs (3 - 1600 Angstrom), the multiple ionization state transport code transport code (MIST) and a collisional radiative model. The radiative power losses are measured with bolometery, and the emissivity profiles were measured by a visible bremsstrahlung array. The ionization balance, excitation physics, and the radiative cooling curves are computed from the Hebrew University Lawrence Livermore atomic code (HULLAC) and are benchmarked by these experiments. (Supported by U.S. DOE Grant No. DE-FG02-86ER53214 at JHU and Contract No. W-7405-ENG-48 at LLNL.) copyright 1999 American Institute of Physics

  14. Benchmarking atomic physics models for magnetically confined fusion plasma physics experiments

    Science.gov (United States)

    May, M. J.; Finkenthal, M.; Soukhanovskii, V.; Stutman, D.; Moos, H. W.; Pacella, D.; Mazzitelli, G.; Fournier, K.; Goldstein, W.; Gregory, B.

    1999-01-01

    In present magnetically confined fusion devices, high and intermediate Z impurities are either puffed into the plasma for divertor radiative cooling experiments or are sputtered from the high Z plasma facing armor. The beneficial cooling of the edge as well as the detrimental radiative losses from the core of these impurities can be properly understood only if the atomic physics used in the modeling of the cooling curves is very accurate. To this end, a comprehensive experimental and theoretical analysis of some relevant impurities is undertaken. Gases (Ne, Ar, Kr, and Xe) are puffed and nongases are introduced through laser ablation into the FTU tokamak plasma. The charge state distributions and total density of these impurities are determined from spatial scans of several photometrically calibrated vacuum ultraviolet and x-ray spectrographs (3-1600 Å), the multiple ionization state transport code transport code (MIST) and a collisional radiative model. The radiative power losses are measured with bolometery, and the emissivity profiles were measured by a visible bremsstrahlung array. The ionization balance, excitation physics, and the radiative cooling curves are computed from the Hebrew University Lawrence Livermore atomic code (HULLAC) and are benchmarked by these experiments. (Supported by U.S. DOE Grant No. DE-FG02-86ER53214 at JHU and Contract No. W-7405-ENG-48 at LLNL.)

  15. Non-equilibrium dynamical phases of the two-atom Dicke model

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacherjee, Aranya B.

    2014-09-12

    In this paper, we investigate the non-equilibrium dynamical phases of the two-atom Dicke model, which can be realized in a two species Bose–Einstein condensate interacting with a single light mode in an optical cavity. Apart from the usual non-equilibrium normal and inverted phases, a non-equilibrium mixed phase is possible which is a combination of normal and inverted phase. A new kind of dynamical phase transition is predicted from non-superradiant mixed phase to the superradiant phase which can be achieved by tuning the two different atom–photon couplings. We also show that a dynamical phase transition from the non-superradiant mixed phase to the superradiant phase is forbidden for certain values of the two atom–photon coupling strengths. - Highlights: • We investigate the non-equilibrium dynamical phases of the two-atom Dicke model. • The dynamical phase diagram reveals a new kind of non-equilibrium mixed phase. • A new kind of dynamical phase transition is predicted from mixed phase to the superradiant phase. • In the dynamical phase diagram of the mixed phase, there are regions where the superradiant phase cannot exist.

  16. Growth rate model and doping metrology by atom probe tomography in silicon nanowire

    Energy Technology Data Exchange (ETDEWEB)

    Chen, W.H.; Larde, R.; Cadel, E.; Pareige, P. [Groupe de Physique des Materiaux, Universite et INSA de Rouen, UMR CNRS 6634, Av. de l' Universite, BP 12, 76801 Saint Etienne du Rouvray (France); Xu, T.; Grandidier, B.; Nys, J.P.; Stievenard, D. [Institut d' Electronique, de Microelectronique et de Nanotechnologie, UMR CNRS 8520, Departement ISEN, 41 bd Vauban, 59046 Lille Cedex (France)

    2011-03-15

    Silicon nanowires (SiNWs) with different surface number density are fabricated using Chemical Vapor Deposition (CVD) method by controlling the catalyst droplet number density with in-situ evaporation. For comparison, another type of SiNWs is fabricated by Molecular Beam Epitaxy (MBE) method. To study these two types of SiNWs a general growth rate model is presented. The fit curves from this model are consistent with our experimental data. In both growing conditions the SiNW growth rate as a function of their diameter are compared and discussed. The p-type SiNWs have also been prepared by adding diborane into precursor. The doping metrology in an individual SiNW is realized by laser assisted Atom Probe Tomography (APT). We have shown that the doping atoms (e.g. B) can incorporate into SiNW and an accurate quantification can be given (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Nonlinear quantum model for atomic Josephson junctions with one and two bosonic species

    International Nuclear Information System (INIS)

    We study atomic Josephson junctions (AJJs) with one and two bosonic species confined by a double-well potential. Proceeding from the second quantized Hamiltonian, we show that it is possible to describe the zero-temperature AJJ microscopic dynamics by means of extended Bose-Hubbard (EBH) models, which include usually neglected nonlinear terms. Within the mean-field approximation, the Heisenberg equations derived from such two-mode models provide a description of AJJ macroscopic dynamics in terms of ordinary differential equations (ODEs). We discuss the possibility of distinguishing the Rabi, Josephson and Fock regimes in terms of the macroscopic parameters which appear in the EBH Hamiltonians, and then in the ODEs. We compare the predictions for the relative populations of the Bose gas atoms in the two wells obtained from the numerical solutions of the two-mode ODEs, with those deriving from the direct numerical integration of the Gross-Pitaevskii equations (GPEs). Our investigations show that the nonlinear terms of the ODEs are crucial to achieve a good agreement between the ODE and GPE approaches, and in particular to give quantitative predictions of the self-trapping regime.

  18. Atomic phase diagram

    Institute of Scientific and Technical Information of China (English)

    LI Shichun

    2004-01-01

    Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.

  19. Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Bertolus, Marjorie, E-mail: marjorie.bertolus@cea.fr [CEA, DEN, DEC/SESC, Centre de Cadarache, 13108 Saint-Paul-lez-Durance (France); Freyss, Michel; Dorado, Boris; Martin, Guillaume; Hoang, Kiet; Maillard, Serge; Skorek, Richard; Garcia, Philippe; Valot, Carole [CEA, DEN, DEC/SESC, Centre de Cadarache, 13108 Saint-Paul-lez-Durance (France); Chartier, Alain; Van Brutzel, Laurent; Fossati, Paul [CEA, DEN, DPC/SCCME, 91191 Gif-sur-Yvette (France); Grimes, Robin W.; Parfitt, David C.; Bishop, Clare L.; Murphy, Samuel T.; Rushton, Michael J.D. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Staicu, Dragos; Yakub, Eugen; Nichenko, Sergii [European Commission, Joint Research Centre, Institute for Transuranium Elements, 76125 Karlsruhe (Germany); and others

    2015-07-15

    This article presents a synthesis of the investigations at the atomic scale of the transport properties of defects and fission gases in uranium dioxide, as well as of the transfer of results from the atomic scale to models at the mesoscopic scale, performed during the F-BRIDGE European project (2008–2012). We first present the mesoscale models used to investigate uranium oxide fuel under irradiation, and in particular the cluster dynamics and kinetic Monte Carlo methods employed to model the behaviour of defects and fission gases in UO{sub 2}, as well as the parameters of these models. Second, we describe briefly the atomic scale methods employed, i.e. electronic structure calculations and empirical potential methods. Then, we show the results of the calculation of the data necessary for the mesoscale models using these atomic scale methods. Finally, we summarise the links built between the atomic and mesoscopic scale by listing the data calculated at the atomic scale which are to be used as input in mesoscale modelling. Despite specific difficulties in the description of fuel materials, the results obtained in F-BRIDGE show that atomic scale modelling methods are now mature enough to obtain precise data to feed higher scale models and help interpret experiments on nuclear fuels. These methods bring valuable insight, in particular the formation, binding and migration energies of point and extended defects, fission product localization, incorporation energies and migration pathways, elementary mechanisms of irradiation induced processes. These studies open the way for the investigation of other significant phenomena involved in fuel behaviour, in particular the thermochemical and thermomechanical properties and their evolution in-pile, complex microstructures, as well as of more complex fuels.

  20. Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

    International Nuclear Information System (INIS)

    This article presents a synthesis of the investigations at the atomic scale of the transport properties of defects and fission gases in uranium dioxide, as well as of the transfer of results from the atomic scale to models at the mesoscopic scale, performed during the F-BRIDGE European project (2008–2012). We first present the mesoscale models used to investigate uranium oxide fuel under irradiation, and in particular the cluster dynamics and kinetic Monte Carlo methods employed to model the behaviour of defects and fission gases in UO2, as well as the parameters of these models. Second, we describe briefly the atomic scale methods employed, i.e. electronic structure calculations and empirical potential methods. Then, we show the results of the calculation of the data necessary for the mesoscale models using these atomic scale methods. Finally, we summarise the links built between the atomic and mesoscopic scale by listing the data calculated at the atomic scale which are to be used as input in mesoscale modelling. Despite specific difficulties in the description of fuel materials, the results obtained in F-BRIDGE show that atomic scale modelling methods are now mature enough to obtain precise data to feed higher scale models and help interpret experiments on nuclear fuels. These methods bring valuable insight, in particular the formation, binding and migration energies of point and extended defects, fission product localization, incorporation energies and migration pathways, elementary mechanisms of irradiation induced processes. These studies open the way for the investigation of other significant phenomena involved in fuel behaviour, in particular the thermochemical and thermomechanical properties and their evolution in-pile, complex microstructures, as well as of more complex fuels

  1. Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD Reactor

    Directory of Open Access Journals (Sweden)

    Curtisha D. Travis

    2013-08-01

    Full Text Available A laboratory-scale atomic layer deposition (ALD reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm based on collocation discretization in time, resulting in an unambiguous definition of film growth-per-cycle (gpc. A key finding of this study is that unintended chemical vapor deposition conditions can mask regions of operation that would otherwise correspond to ideal saturating ALD operation. The use of the simulator for assisting in process design decisions is presented.

  2. Finite element modeling of atomic force microscopy cantilever dynamics during video rate imaging

    International Nuclear Information System (INIS)

    A dynamic finite element model has been constructed to simulate the behavior of low spring constant atomic force microscope (AFM) cantilevers used for imaging at high speed without active feedback as in VideoAFM. The model is tested against experimental data collected at 20 frame/s and good agreement is found. The complex dynamics of the cantilever, consisting of traveling waves coming from the tip sample interaction, reflecting off the cantilever-substrate junction, and interfering with new waves created at the tip, are revealed. The construction of the image from this resulting nonequilibrium cantilever deflection is also examined. Transient tip-sample forces are found to reach values up to 260 nN on a calibration grid sample, and the maximum forces do not always correspond to the position of steepest features as a result of energy stored in the cantilever.

  3. Extended Bose-Hubbard model and atomic quantum simulation of U(1) gauge-Higgs model in (1 + 1) dimensions

    CERN Document Server

    Kuno, Yoshihito; Sakane, Shinya; Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2016-01-01

    In this paper, we study atomic quantum simulations of $(1+1)$-dimensional($(1+1)$D) U(1) gauge-Higgs models (GHMs) defined on a lattice. We explain how U(1) lattice GHMs appear from an extended Bose-Hubbard model (EBHM) describing ultra-cold atoms with a nearest neighbor repulsion in a 1D optical lattice. We first study a phase diagram of the 1D EBHM at low fillings by means of a quantum Monte-Carlo(MC) simulation. Next, we study the EBHM at large fillings and also GHMs by the MC simulations in the path-integral formalism and show that there are four phases, i.e., the Higgs phase(superfluid), the confinement phase (Mott insulator), and phases corresponding to the density wave and the supersolid. With the obtained phase diagrams, we investigate the relationship between the two models. Finally, we study real-time dynamic of an electric flux in the GHMs by the Gross-Pitaevskii equations and the truncated Wigner approximation.

  4. A quasi-stationary numerical model of atomized metal droplets, I: Model formulation

    DEFF Research Database (Denmark)

    Hattel, Jesper Henri; Pryds, Nini H; Thorborg, Jesper; Ottosen, Preben

    1999-01-01

    A mathematical model for accelerating powder particles by a gas and for their thermal behavior during flight has been developed. Usually, dealing with the solidification of metal droplets, the interaction between an array of droplets and the surrounding gas is not integrated into the modeling of...... such a process, e.g. in the literature the gas temperature is often modeled by an empirical expression. In the present model, however, the interaction between the enveloping gas and an array of droplets has been coupled and calculated numerically. The applicability of the empirical relation of the gas...... temperature proposed in the literature has been discussed in relation to the present model. One of the major advantages of the present modeling is that it provides a tool to predict the thermal behavior of droplets during flight without the need of experimental parameters, i.e. gas temperature. Furthermore...

  5. Drift diffusion model of hydrogen atoms for hydrogen embrittlement in polycrystalline Ni3Al

    International Nuclear Information System (INIS)

    It is well known that single crystals of Ni3Al are ductile, whereas polycrystalline Ni3Al has very low ductility at room temperature due to the intrinsic brittleness of its grain boundaries, which results in premature intergranular fracture. Since Aoki and Izumi found that adding a small amount of boron to polycrystalline Ni3Al could suppress intergranular fracture and improve its ambient temperature ductility dramatically, many studies have been carried out on the effects of boron on the structure and chemical composition of grain boundaries in polycrystalline Ni3Al. At present, there have been several explanations for the beneficial effect of boron, but its origin has not yet been clearly established. Recently, environmental embrittlement of grain boundaries has been observed in polycrystalline Ni3Al with and without boron in air involving moisture and in hydrogen gas. The initiation of intergranular crack in polycrystalline Ni3Al relates to the local stress concentration induced by a piled up of edge super dislocation [111] at grain boundary, while hydrogen atoms in the Ni3Al superlattice would diffuse toward the end of the edge super dislocation pile-up under the action of the local stress concentration. Considering the relationships of intergranular crack initiation with both of the edge super dislocation pile-up at the grain boundary and the drift diffusion of hydrogen atoms in the superlattice toward the grain boundary, a drift diffusion model of hydrogen atoms for hydrogen embrittlement in polycrystalline Ni3Al is proposed to explain the effects of boron content, grain size in polycrystalline Ni3Al and test environment, tensile rate as well as test temperature on the degree of hydrogen embrittlement in polycrystalline Ni3Al

  6. Mathematical Model of the Information Factor of the Evolution of the Lemaitre-Friedmann Primordial Atoms in Superspace-Time

    Science.gov (United States)

    Lasukov, V. V.; Rozhkova, S. V.; Abdrashitova, M. O.; Il'kin, E. E.; Novoselov, V. V.

    2016-01-01

    The nonlinear dynamics of the regular growth of the population of an aggregation of the Lemaitre-Friedmann primordial atoms has been investigated. It is analytically shown that there exists an asymptotic limit to the growth of the population of an aggregation of primordial atoms / galaxies. The nonlinear model, developed in this paper, of the information factor of the evolution of these primordial atoms can find wide application in biology, biological electronics, synthetic biology, in the mathematical history of the driving force of the noosphere, in cosmology, and in other areas of science and technology.

  7. Influence of gravitational field on quantum-nondemolition measurement of atomic momentum in the dispersive Jaynes-Cummings model

    CERN Document Server

    Mohammadi, M; Soltanolkotabi, M

    2006-01-01

    We present a theoretical scheme based on su(2) algebra to investigate the influence of homogeneous gravitational field on the quantum nondemolition measurement of atomic momentum in dispersive Jaynes-Cummings model. In the dispersive Jaynes-Cummings model, when detuning is large and the atomic motion is in a propagating light wave, we consider a two-level atom with quantized cavity-field in the presence of a homogeneous gravitational field. We derive an effective Hamiltonian describing the dispersive atom-field interaction in the presence of gravitational field. We can see gravitational influence both on the momentum filter and momentum distribution. Moreover, gravitational field decreases both tooth spacing of momentum and the width of teeth of momentum.

  8. Dislocation core structure and dynamics in two atomic models of α-zirconium

    International Nuclear Information System (INIS)

    Properties of basal and first order prism plane dislocations with Burgers vector 1/3 in α-Zr have been investigated by computer simulation. Results for a recent interatomic potential (MA07) are assessed and compared with an older one (AWB95). The elastic constants have been calculated with the inner relaxations allowed for and the energy and vector of metastable stacking faults have been determined and compared with published ab initio estimates. The core of the screw dislocation spreads principally in the prism plane in the MA07 model, in contrast to basal plane dissociation in the AWB95 model, and the prism-to-basal ratio of the Peierls stress for the screw is 0.28 with the MA07 model, compared with 3.31 with the AWB95 model. Simulation of the dynamics of dislocation motion under applied stress reveal how the drag coefficient varies with slip system and temperature. The results for the MA07 model are consistent with the known slip geometry of Zr, suggesting that it offers significant advantages for large-scale atomic simulation of dislocation behaviour.

  9. Dislocation core structure and dynamics in two atomic models of {alpha}-zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Khater, H.A., E-mail: hassan.khater@upc.edu [Department of Engineering, University of Liverpool, Brownlow Hill, Liverpool L69 3GH (United Kingdom); Bacon, D.J. [Department of Engineering, University of Liverpool, Brownlow Hill, Liverpool L69 3GH (United Kingdom)

    2010-05-15

    Properties of basal and first order prism plane dislocations with Burgers vector 1/3 <112-bar 0> in {alpha}-Zr have been investigated by computer simulation. Results for a recent interatomic potential (MA07) are assessed and compared with an older one (AWB95). The elastic constants have been calculated with the inner relaxations allowed for and the energy and vector of metastable stacking faults have been determined and compared with published ab initio estimates. The core of the screw dislocation spreads principally in the prism plane in the MA07 model, in contrast to basal plane dissociation in the AWB95 model, and the prism-to-basal ratio of the Peierls stress for the screw is 0.28 with the MA07 model, compared with 3.31 with the AWB95 model. Simulation of the dynamics of dislocation motion under applied stress reveal how the drag coefficient varies with slip system and temperature. The results for the MA07 model are consistent with the known slip geometry of Zr, suggesting that it offers significant advantages for large-scale atomic simulation of dislocation behaviour.

  10. Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data.

    Science.gov (United States)

    Malinska, Maura; Dauter, Zbigniew

    2016-06-01

    In contrast to the independent-atom model (IAM), in which all atoms are assumed to be spherical and neutral, the transferable aspherical atom model (TAAM) takes into account the deformed valence charge density resulting from chemical bond formation and the presence of lone electron pairs. Both models can be used to refine small and large molecules, e.g. proteins and nucleic acids, against ultrahigh-resolution X-ray diffraction data. The University at Buffalo theoretical databank of aspherical pseudo-atoms has been used in the refinement of an oligopeptide, of Z-DNA hexamer and dodecamer duplexes, and of bovine trypsin. The application of the TAAM to these data improves the quality of the electron-density maps and the visibility of H atoms. It also lowers the conventional R factors and improves the atomic displacement parameters and the results of the Hirshfeld rigid-bond test. An additional advantage is that the transferred charge density allows the estimation of Coulombic interaction energy and electrostatic potential. PMID:27303797

  11. Tools for Model Building and Optimization into Near-Atomic Resolution Electron Cryo-Microscopy Density Maps.

    Science.gov (United States)

    DiMaio, F; Chiu, W

    2016-01-01

    Electron cryo-microscopy (cryoEM) has advanced dramatically to become a viable tool for high-resolution structural biology research. The ultimate outcome of a cryoEM study is an atomic model of a macromolecule or its complex with interacting partners. This chapter describes a variety of algorithms and software to build a de novo model based on the cryoEM 3D density map, to optimize the model with the best stereochemistry restraints and finally to validate the model with proper protocols. The full process of atomic structure determination from a cryoEM map is described. The tools outlined in this chapter should prove extremely valuable in revealing atomic interactions guided by cryoEM data. PMID:27572730

  12. 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…

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

    International Nuclear Information System (INIS)

    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)

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

    International Nuclear Information System (INIS)

    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. (author)

  15. Energetic neutral atom imaging with the Polar CEPPAD/IPS instrument: Initial forward modeling results

    International Nuclear Information System (INIS)

    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

  16. Distributed force probe bending model of critical dimension atomic force microscopy bias

    Science.gov (United States)

    Ukraintsev, Vladimir A.; Orji, Ndubuisi G.; Vorburger, Theodore V.; Dixson, Ronald G.; Fu, Joseph; Silver, Rick M.

    2013-04-01

    Critical dimension atomic force microscopy (CD-AFM) is a widely used reference metrology technique. To characterize modern semiconductor devices, small and flexible probes, often 15 to 20 nm in diameter, are used. Recent studies have reported uncontrolled and significant probe-to-probe bias variation during linewidth and sidewall angle measurements. To understand the source of these variations, tip-sample interactions between high aspect ratio features and small flexible probes, and their influence on measurement bias, should be carefully studied. Using theoretical and experimental procedures, one-dimensional (1-D) and two-dimensional (2-D) models of cylindrical probe bending relevant to carbon nanotube (CNT) AFM probes were developed and tested. An earlier 1-D bending model was refined, and a new 2-D distributed force (DF) model was developed. Contributions from several factors were considered, including: probe misalignment, CNT tip apex diameter variation, probe bending before snapping, and distributed van der Waals-London force. A method for extracting Hamaker probe-surface interaction energy from experimental probe-bending data was developed. Comparison of the new 2-D model with 1-D single point force (SPF) model revealed a difference of about 28% in probe bending. A simple linear relation between biases predicted by the 1-D SPF and 2-D DF models was found. The results suggest that probe bending can be on the order of several nanometers and can partially explain the observed CD-AFM probe-to-probe variation. New 2-D and three-dimensional CD-AFM data analysis software is needed to take full advantage of the new bias correction modeling capabilities.

  17. Kubo-Greenwood approach to conductivity in dense plasmas with average atom models

    CERN Document Server

    Starrett, C E

    2016-01-01

    A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved agreement with ab initio results for DC conductivity of warm dense hydrogen and beryllium, and for thermal conductivity of hydrogen. We also give and test a slightly modified Ziman-Evans formula for the resistivity that includes a non-free electron density of states, thus removing an ambiguity in the original Ziman-Evans formula. Again results based on this expression are in good agreement with ab initio simulations for warm dense beryllium and hydrogen. However, for both these expressions, calculations of the electrical conductivity of warm dense aluminum lead to poor agreement at low temperatures compared to ab initio simulations.

  18. Atomic migration and ordering energies in FePd: Measurement and modeling

    International Nuclear Information System (INIS)

    Atomic migration energies of 0.91 eV, 0.66 eV and 0.74 eV have been deduced in FePd from the phonon density of state in the L10 phase at 300 K and 860 K, and in the face-centered cubic phase at 1020 K, respectively. A good agreement is observed with the resistivity measurement results. Effective pair interactions have been determined using both an inverse cluster variation and an inverse Monte Carlo method. The results of the two methods agree well and lead to the predominance of the second effective pair interaction V 2. The relevance of the deduced pair interactions is tested in terms of order-order and order-disorder kinetics simulations using a Monte Carlo model

  19. Double ionization of a two-electron model atom in a single-cycle laser pulse

    International Nuclear Information System (INIS)

    We present theoretical results from the solution of a widely used model atom containing two interacting electrons in one dimension bound to a soft-Coulomb potential and ionized by an intense, short laser pulse. A half-cycle pulse leads to strong single but no double ionization (down to a probability density of 10-12). A full-cycle laser pulse at low frequency leads to double ionization which begins precisely at the classical return time for the first ejected electron. At weak field, double ionization occurs at the time of maximum return kinetic energy. When the excursion range for the first electron is truncated, the double ionization at later times, corresponding to longer excursions, disappears. When the field near the nucleus is turned off during the return of the first electron, double ionization persists

  20. The Challenge of Teaching Blind Students Atomic Models and the Process of Teacher Education

    Directory of Open Access Journals (Sweden)

    Renata Cardoso de Sá Ribeiro Razuck

    2014-04-01

    Full Text Available Based on the National Special Education in the Perspective of Inclusive Education (2008, students with special educational needs have to be included in the regular schools. Specifically blind students, because of their specific characteristics, they need necessary resources and suitable materials that can provide overcoming the lack of visualization. In this context, chemistry has a great visual appeal and provides a huge challenge for the acquisition of its concepts by the blinds. In order to try to fill some gaps in Chemistry contents with great visual appeal, this paper proposes a discussion on the importance of applying alternative pedagogical resources that enable visually impaired to understand and construct this imaginary science, working to this with prototypes of atomic models. This work is intended not only to contribute to the teaching-learning process, but also for the training of undergraduate courses to work towards inclusion.

  1. 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.

  2. Fast low-rank approximations of multidimensional integrals in ion-atomic collisions modelling

    CERN Document Server

    Litsarev, M S

    2015-01-01

    An efficient technique based on low-rank separated approximations is proposed for computation of three-dimensional integrals arising in the energy deposition model that describes ion-atomic collisions. Direct tensor-product quadrature requires grids of size $4000^3$ which is unacceptable. Moreover, several of such integrals have to be computed simultaneously for different values of parameters. To reduce the complexity, we use the structure of the integrand and apply numerical linear algebra techniques for the construction of low-rank approximation. The resulting algorithm is $10^3$ faster than spectral quadratures in spherical coordinates used in the original DEPOSIT code. The approach can be generalized to other multidimensional problems in physics.

  3. Atomic and molecular data for plasma modelling. Summary report of second IAEA research coordination meeting

    International Nuclear Information System (INIS)

    A description is given of the proceedings, conclusions and recommendations of the second Research Coordination Meeting on 'Atom and molecular data for plasma modelling', held on 18-20 June 2007, at IAEA Headquarters in Vienna. During the course of the meeting progress achieved to date was thoroughly reviewed and many areas in need of further research were identified. Strong collaborations built during the course of this work have the potential to address these new issues. Therefore, one outcome of the RCM is a detailed proposal to extend the studies for two additional years with a final RCM early in 2009. Summaries are also given of the presentations made by the participants, along with the specific goals agreed for this Coordinated Research Project (CRP). (author)

  4. Dislocation-stacking fault tetrahedron interaction: what can we learn from atomic-scale modelling

    International Nuclear Information System (INIS)

    The high number density of stacking fault tetrahedra (SFTs) observed in irradiated fcc metals suggests that they should contribute to radiation-induced hardening and, therefore, taken into account when estimating mechanical properties changes of irradiated materials. The central issue is describing the individual interaction between a moving dislocation and an SFT, which is characterized by a very fine size scale, ∼100 nm. This scale is amenable to both in situ TEM experiments and large-scale atomic modelling. In this paper we present results of an atomistic simulation of dislocation-SFT interactions using molecular dynamics (MD). The results are compared with observations from in situ deformation experiments. It is demonstrated that in some cases the simulations and experimental observations are quite similar, suggesting a reasonable interpretation of experimental observations

  5. An atomic force microscopy tip model for investigating the mechanical properties of materials at the nanoscale.

    Science.gov (United States)

    Alderighi, Michele; Ierardi, Vincenzo; Allegrini, Maria; Fuso, Francesco; Solaro, Roberto

    2008-05-01

    Investigation of the mechanical properties of materials at the nanoscale is often performed by atomic force microscopy nanoindentation. However, substrates with large surface roughness and heterogeneity demand careful data analysis. This requirement is even more stringent when surface indentations with a typical depth of a few nanometers are produced to test material hardness. Accordingly, we developed a geometrical model of the nanoindenter, which was first validated by measurements on a reference gold sample. Then we used this technique to investigate the mechanical properties of a coating layer made of Balinit C, a commercially available alloy with superior anti-wear features deposited on steel. The reported results support the feasibility of reliable hardness measurements with truly nanosized indents. PMID:18572668

  6. Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation

    International Nuclear Information System (INIS)

    We carried out a series of potential of mean force calculations to study the pairing preferences of a series of model mono-atomic 1:1 ions with evenly varied sizes. The probabilities of forming the contact ion pair (CIP) and the single water separate ion pair (SIP) were presented in the two-dimensional plots with respect to the ion sizes. The pairing preferences reflected in these plots largely agree with the empirical rule of matching ion sizes in the small and big size regions. In the region that the ion sizes are close to the size of the water molecule; however, a significant deviation from this conventional rule is observed. Our further analysis indicated that this deviation originates from the competition between CIP and the water bridging SIP state. The competition is mainly an enthalpy modulated phenomenon in which the existing of the water bridging plays a significant role

  7. Mass spectrometric determination of atomization energies of inorganic molecules and their correlation by empirical models of bonding

    International Nuclear Information System (INIS)

    The application of the Knudsen effusion method combined with mass spectrometry for the measurement of atomization energies of inorganic molecules is described. Recent results with emphasis on molecular metals, intermetallic molecules and metal carbides are presented. The use and limitations of various empirica models of bonding are illustrated by comparing experimental values with those calculated by the various models

  8. Interaction of a Two-Level Atom with the Morse Potential in the Framework of Jaynes-Cummings Model

    Science.gov (United States)

    Setare R., M.; Sh., Barzanjeh

    2009-09-01

    A theoretical study of the dynamical behaviors of the interaction between a two-level atom with a Morse potential in the framework of the Jaynes-Cummings model (JCM) is discussed. We show that this system is equivalent to an intensity-dependent coupling between the two-level atom and the non-deformed single-mode radiation field in the presence of an additional nonlinear interaction. We study the dynamical properties of the system such as, atomic population inversion, the probability distribution of cavity-field, the Mandel parameter and atomic dipole squeezing. It is shown how the depth of the Morse potential can be affected by non-classical properties of the system. Moreover, the temporal evolution of the Husimi-distribution function is explored.

  9. Model study of collision induced dissociation of a diatomic molecule by an atom

    International Nuclear Information System (INIS)

    The time-dependent Schroedinger equation for the collinear collision of an atom with a diatomic molecule is solved numerically after the manner of McCullough and Wyatt. The binding potential is taken to be a truncated square well and the interaction is impulsive (hard sphere). For the case in which all three masses are equal final relative momentum distributions and dissociation probabilities are obtained as a function of both the initial relative kinetic energy and the initial vibrational level. For purposes of comparison quasiclassical trajectory analyses of the same cases were performed. Quantum effects on collision-induced dissociation (CID) are seen to be important for this model. A very notable characteristic of the model, observed in both the quantum and classical results, yet not in most experimental results, is that CID is severely vibrationally inhibited, i.e., the probability of CID decreases as the initial vibrational quantum number increases at a fixed total collision energy. Probable causes of this strong vibrational inhibition are examined classically by a detailed trajectory analysis. It is concluded that the collinearity of the model is most likely responsible

  10. AxBAxB… pulsed atomic layer deposition: Numerical growth model and experiments

    Science.gov (United States)

    Muneshwar, Triratna; Cadien, Ken

    2016-02-01

    Atomic layer deposition (ALD) is widely used for the fabrication of advanced semiconductor devices and related nanoscale structures. During ALD, large precursor doses (>1000 L per pulse) are often required to achieve surface saturation, of which only a small fraction is utilized in film growth while the rest is pumped from the system. Since the metal precursor constitutes a significant cost of ALD, strategies to enhance precursor utilization are essential for the scaling of ALD processes. In the precursor reaction step, precursor physisorption is restricted by steric hindrance (mA1) from ligands on the precursor molecules. On reaction, some of these ligands are removed as by-products resulting in chemisorbed species with reduced steric hindrance (mA1 → mA2, where mA2 1, x ∈ I) short-pulses rather than a single pulse. A numerical first-order surface reaction kinetics growth model is presented and applied to study the effect of AxBAxB… pulsed ALD on the growth per cycle (GPC). The model calculations predict higher GPC for AxBAxB… pulsing than with ABAB… deposition. In agreement with the model predictions, with AxBAxB… pulsed deposition, the GPC was found to increase by ˜46% for ZrN plasma enhanced ALD (PEALD), ˜49% for HfO2 PEALD, and ˜8% for thermal Al2O3 ALD with respect to conventional ABAB… pulsed growth.

  11. Rovibrationally Inelastic Atom-Molecule Collision Cross Sections from a Hard Sphere Model

    Science.gov (United States)

    Lashner, Jacob; Stewart, Brian

    2016-05-01

    Hard-shell models have long been used to elucidate the principal features of molecular energy transfer and exchange reaction in the A + BC system. Nevertheless, no three-dimensional hard-shell calculation of inelastic collision cross sections has been reported. This work aims to fill that void. A particular motivation comes from our experimental results, which show the importance of equatorial impacts in the vibrational excitation process. Working with the simple hard-sphere model, we incorporated secondary impacts, defined as those in which A strikes C after striking B. Such collisions are important in systems such as Li2 - X, in which vibrational energy transfer occurs principally through side impacts. We discuss the complexity this adds to the model and present fully three-dimensional cross sections for rovibrational excitation of an initially stationary molecule in the homonuclear A + B2 system, examining the cross section as a function of the masses and radii of the atoms. We show how the features in the cross section evolve as these parameters are varied and calculate the contribution of secondary (near-equatorial) impacts to the dynamics. We compare with recent measurements in our laboratory and with the results of quasiclassical trajectories.

  12. Analysis of phase transitions in spin-crossover compounds by using atom - phonon coupling model

    Energy Technology Data Exchange (ETDEWEB)

    Gindulescu, A; Linares, J [GEMaC, CNRS-UMR 8635, Universite de Versailles St. Quentin en Yvelines, 78035 Versailles (France); Rotaru, A; Dimian, M [Stefan cel Mare University, Electrical Engineering and Computer Science, Suceava (Romania); Nasser, J, E-mail: jlinares@physique.uvsq.fr, E-mail: aurelian.rotaru@gmail.com [Lab. LISV, Universite de Versailles St. Quentin en Yvelines, 78035 Versailles (France)

    2011-01-01

    The spin - crossover compounds (SCO) have become of great interest recently due to their potential applications in memories, sensors, switches, and display devices. These materials are particularly interesting because upon application of heat, light, pressure or other physical stimulus, they feature a phase transition between a low-spin (LS) diamagnetic ground state and a high-spin (HS) paramagnetic state, accompanied in some cases by color change. The phase transition can be discontinuous (with hysteresis), in two steps or gradual. Our analysis is performed by using the atom - phonon coupling (APC) model which considers that neighboring molecules are connected through a spring characterized by an elastic constant depending on molecules electronic state. By associating a fictitious spin to each molecule that has -1 and +1 eigenvalues corresponding to LS and HS levels respectively, an Ising type model can be developed for the analysis of metastable states and phase transitions in spin-crossover compounds. This contribution is aimed at providing a review of our recent results in this area, as well as novel aspects related to SCO compounds behavior at low temperature. In the framework of the APC model, we will discuss about the existence of metastable and unstable states, phase transitions and hysteresis phenomena, as well as their dependence on sample size.

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

    CERN Document Server

    Levashov, Valentin A

    2015-01-01

    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 model 3D binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. Thus correlations relevant to the Green-Kubo expression for viscosity are interpreted 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 demonst...

  14. Aerosol cluster impact and break-up : II. Atomic and Cluster Scale Models.

    Energy Technology Data Exchange (ETDEWEB)

    Lechman, Jeremy B.; Takato, Yoichi (State University of New York at Buffalo, Buffalo, NY)

    2010-09-01

    Understanding the interaction of aerosol particle clusters/flocs with surfaces is an area of interest for a number of processes in chemical, pharmaceutical, and powder manufacturing as well as in steam-tube rupture in nuclear power plants. Developing predictive capabilities for these applications involves coupled phenomena on multiple length and timescales from the process macroscopic scale ({approx}1m) to the multi-cluster interaction scale (1mm-0.1m) to the single cluster scale ({approx}1000 - 10000 particles) to the particle scale (10nm-10{micro}m) interactions, and on down to the sub-particle, atomic scale interactions. The focus of this report is on the single cluster scale; although work directed toward developing better models of particle-particle interactions by considering sub-particle scale interactions and phenomena is also described. In particular, results of mesoscale (i.e., particle to single cluster scale) discrete element method (DEM) simulations for aerosol cluster impact with rigid walls are presented. The particle-particle interaction model is based on JKR adhesion theory and is implemented as an enhancement to the granular package in the LAMMPS code. The theory behind the model is outlined and preliminary results are shown. Additionally, as mentioned, results from atomistic classical molecular dynamics simulations are also described as a means of developing higher fidelity models of particle-particle interactions. Ultimately, the results from these and other studies at various scales must be collated to provide systems level models with accurate 'sub-grid' information for design, analysis and control of the underlying systems processes.

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

    International Nuclear Information System (INIS)

    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.)

  16. Modeling of adhesion in tablet compression - I. atomic force microscopy and molecular simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Wang, J. J.; Li, T.; Bateman, S. D.; Erck, R.; Morris, K. R.; Energy Technology; Purdue Univ.; Novartis Pharmaceutical Corp.

    2003-04-01

    Adhesion problems during tablet manufacturing have been observed to be dependent on many formulation and process factors including the run time on the tablet press. Consequently, problems due to sticking may only become apparent towards the end of the development process when a prolonged run on the tablet press is attempted for the first time. It would be beneficial to predict in a relative sense if a formulation or new chemical entity has the potential for adhesion problems early in the development process. It was hypothesized that favorable intermolecular interaction between the drug molecules and the punch face is the first step or criterion in the adhesion process. Therefore, the rank order of adhesion during tablet compression should follow the rank order of these energies of interaction. The adhesion phenomenon was investigated using molecular simulations and contact mode atomic force microscopy (AFM). Three model compounds were chosen from a family of profen compounds. Silicon nitride AFM tips were modified by coating a 20-nm iron layer on the surfaces by sputter coating. Profen flat surfaces were made by melting and recrystallization. The modified AFM probe and each profen surface were immersed in the corresponding profen saturated water during force measurements using AFM. The work of adhesion between iron and ibuprofen, ketoprofen, and flurbiprofen in vacuum were determined to be -184.1, -2469.3, -17.3 mJ {center_dot} m-2, respectively. The rank order of the work of adhesion between iron and profen compounds decreased in the order: ketoprofen > ibuprofen > flurbiprofen. The rank order of interaction between the drug molecules and the iron superlattice as predicted by molecular simulation using Cerius2 is in agreement with the AFM measurements. It has been demonstrated that Atomic Force Microscopy is a powerful tool in studying the adhesion phenomena between organic drug compounds and metal surface. The study has provided insight into the adhesion problems

  17. Characterization of atomic-level structure in Fe-based amorphous and nanocrystalline alloy by experimental and modeling methods

    Energy Technology Data Exchange (ETDEWEB)

    Babilas, Rafał, E-mail: rafal.babilas@polsl.pl

    2015-09-15

    The atomic structure of Fe{sub 70}Nb{sub 10}B{sub 20} alloy in “as-cast” state and after annealing was investigated using high-energy X-ray diffraction (XRD), Mössbauer spectroscopy (MS) and high resolution transmission electron microscopy (HRTEM). The HRTEM observations allowed to indicate some medium-range order (MRO) regions about 2 nm in size and formation of some kinds of short-range order (SRO) structures represented by atomic clusters with diameter ca. 0.5 nm. The Reverse Monte Carlo (RMC) method basing on the results of XRD measurements was used in modeling the atomic structure of Fe-based alloy. The structural model was described by peak values of partial pair correlation functions and coordination numbers determined by Mössbauer spectroscopy investigations. The three-dimensional configuration box of atoms was obtained from the RMC simulation and the representative Fe-centered clusters were taken from the calculated structure. According to the Gonser et al. approach, the measured spectra of alloy studied were decomposed into 5 subspectra representing average Fe–Fe coordination numbers. Basing on the results of disaccommodation of magnetic permeability, which is sensitive to the short order of the random packing of atoms, it was stated that an occurrence of free volume is not detected after nanocrystallization process. - Highlights: • Atomic cluster model of amorphous structure was proposed for studied glassy alloy. • Short range order (ca. 0.5 nm) regions interpreted as clusters were identified by HREM. • Clusters correspond to coordination numbers (N = 4,6,8,9) calculated by using Gonser approach. • Medium-range order (ca. 2 nm) could be referred to few atomic clusters. • SRO regions are able to grow up as nuclei of crystalline bcc Fe and iron borides. • Crystalline particles have spherical morphology with an average diameter of 20 nm.

  18. Characterization of atomic-level structure in Fe-based amorphous and nanocrystalline alloy by experimental and modeling methods

    International Nuclear Information System (INIS)

    The atomic structure of Fe70Nb10B20 alloy in “as-cast” state and after annealing was investigated using high-energy X-ray diffraction (XRD), Mössbauer spectroscopy (MS) and high resolution transmission electron microscopy (HRTEM). The HRTEM observations allowed to indicate some medium-range order (MRO) regions about 2 nm in size and formation of some kinds of short-range order (SRO) structures represented by atomic clusters with diameter ca. 0.5 nm. The Reverse Monte Carlo (RMC) method basing on the results of XRD measurements was used in modeling the atomic structure of Fe-based alloy. The structural model was described by peak values of partial pair correlation functions and coordination numbers determined by Mössbauer spectroscopy investigations. The three-dimensional configuration box of atoms was obtained from the RMC simulation and the representative Fe-centered clusters were taken from the calculated structure. According to the Gonser et al. approach, the measured spectra of alloy studied were decomposed into 5 subspectra representing average Fe–Fe coordination numbers. Basing on the results of disaccommodation of magnetic permeability, which is sensitive to the short order of the random packing of atoms, it was stated that an occurrence of free volume is not detected after nanocrystallization process. - Highlights: • Atomic cluster model of amorphous structure was proposed for studied glassy alloy. • Short range order (ca. 0.5 nm) regions interpreted as clusters were identified by HREM. • Clusters correspond to coordination numbers (N = 4,6,8,9) calculated by using Gonser approach. • Medium-range order (ca. 2 nm) could be referred to few atomic clusters. • SRO regions are able to grow up as nuclei of crystalline bcc Fe and iron borides. • Crystalline particles have spherical morphology with an average diameter of 20 nm

  19. Van der Waals interactions and the limits of isolated atom models at interfaces.

    Science.gov (United States)

    Kawai, Shigeki; Foster, Adam S; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H; Jung, Thomas A; Meyer, Ernst

    2016-01-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar-Xe, Kr-Xe and Xe-Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal-organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

  20. Van der Waals interactions and the limits of isolated atom models at interfaces

    Science.gov (United States)

    Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

    2016-05-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar-Xe, Kr-Xe and Xe-Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal-organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems.

  1. Van der Waals interactions and the limits of isolated atom models at interfaces

    Science.gov (United States)

    Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

    2016-01-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

  2. Modeling non local thermodynamic equilibrium plasma using the Flexible Atomic Code data

    CERN Document Server

    Han, Bo; Salzmann, David; Zhao, Gang

    2015-01-01

    We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of the radiative and collisional atomic processes into rate equation to interpret the plasmas systematically. The Flexible Atomic Code (FAC) supplies all the atomic data RCF needed, which insures calculating completeness and consistency of atomic data. With four input parameters relating to the radiation source and target plasma, RCF calculates the population of levels and charge states, as well as potentially emission spectrum. In preliminary application, RCF successfully reproduces the results of a photoionization experiment with reliable atomic data. The effects of the most important atomic processes on the charge state distribution are also discussed.

  3. Mathematical model of isotope-selective laser excitation of long-lived levels of atoms

    International Nuclear Information System (INIS)

    Method of laser isotope separation base on monophoton selective excitation of long-lived states of atoms could be classified as a new one. Taking zinc and rubidium as an example it is shown that long-lived excited states of atoms could effectively chemically react with a number of molecules, whereas basic states of atoms react weakly. In contrast to AVLIS the method is based on the use of one wavelength. This method does not require collimation of flow of atoms and electric extraction. The method uses Doppler contour property. This property resides in that frequency tuning increasing simultaneously from all the isotopes excitation selectivity rises

  4. Generalized boson model and α-cluster states of 44Ti atomic nucleus

    International Nuclear Information System (INIS)

    At present some rotational bands for the 44Ti atomic nucleus with a sequence of spins and parities are discovered. For an analysis of these bands the generalized boson model U(6) direct X U(4) including the collective (quadrupole) degree of freedom and cluster (dipole) variable as well as an inter-relation of quadrupole and dipole degrees of freedom is used. Different collective bands of U(6) direct X SU(3) model reduction are considered as well. Parameter of SU(3) symmetrical Hamiltonian are equal to k=0.0016 MeV. (3/4k-k')=0.085 MeV. The U(4)contains U(3)-symmetry, caused by dipole clusterization of nucleons, describes bands of α-cluster states kπ=04+,02-, with theoretical parameters E0=-11 MeV, εp=0.1 MeV, β=0.15 MeV. An interaction of the cluster (dipole) degree with he quadrupole one allows to explain the band of parity, kπ=01-, beginning with E=6.22 MeV by values of parameters of kp=0, γ=6.2 MeV

  5. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    International Nuclear Information System (INIS)

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

  6. Elementary particles. From the atoms via the Standard Model until the Higgs boson. 2. ed.

    International Nuclear Information System (INIS)

    The current state of knowledge of nuclear and elementary-particle physics has a checkered history, often characterized by shocking new concept formations, which also opens up to the present day students of physics only with difficulty. This book uses those controversial yet educational development in order to enable learners to improve access to the new concepts. It helps to understand how the physical picture of the smallest particles is today, and why it is so and not otherwise originated: Beginning in the detection of the atoms up to the current standard model of elementary-particle physics and the Higgs boson. So readers gain an impression of that great field, which is originated in the constant interplay between established theoretical models, confirmatory or contradictory findings, sometimes controversial new concept formations, and improved experiments - a process, that surely continues in the future. Guideline of the presentation is a comprehensible also in detail as possible reasoning argumentation. Students of physics before their B.Sc. degree will thus be able to acquire knowledge of the subatomic physics relating to general knowledge in their field. Also for physics teachers at schools or colleges, this new representation should be interesting. The second edition has been updated to the newest state of knowledge, in particular first results of the LHC have been incorporated.

  7. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    Energy Technology Data Exchange (ETDEWEB)

    Helgee, Edit E.; Isacsson, Andreas [Department of Applied Physics, Chalmers University of Technology, SE-412 96, Göteborg (Sweden)

    2016-01-15

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable.

  8. A crack model of the Hiroshima atomic bomb: explanation of the contradiction of "Dosimetry system 1986".

    Science.gov (United States)

    Hoshi, M; Endo, S; Takada, J; Ishikawa, M; Nitta, Y; Iwatani, K; Oka, T; Fujita, S; Shizuma, K; Hasai, H

    1999-12-01

    There has been a large discrepancy between the Dosimetry system 1986 (DS86) and measured data, some of which data in Hiroshima at about 1.5 km ground distance from the hypocenter are about 10 times larger than the calculation. Therefore its causes have long been discussed, since it will change the estimated radiation risks obtained based on the Hiroshima and Nagasaki data. In this study the contradiction was explained by a bare-fission-neutron leakage model through a crack formed at the time of neutron emission. According to the present calculation, the crack has a 3 cm parallel spacing, which is symmetric with respect to the polar axis from the hypocenter to the epicenter of the atomic bomb. We made also an asymmetric opening closing 3/4 of this symmetric geometry, because there are some data which shows asymmetry. In addition, the height of the neutron emission point was elevated 90 m. By using the asymmetric calculation, especially for long distant data located more than 1 km, it was verified that all of the activity data induced by thermal and fast neutrons, were simultaneously explained within the data scattering. The neutron kerma at a typical 1.5 km ground distance increases 3 and 8 times more than DS86 based on the symmetric and asymmetric model, respectively. PMID:10805003

  9. Tight-binding models for ultracold atoms in optical lattices: general formulation and applications

    Science.gov (United States)

    Modugno, Michele; Ibañez-Azpiroz, Julen; Pettini, Giulio

    2016-06-01

    Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with different applications to lattice potentials with two minima per unit cell, in one and two spatial dimensions. Two independent methods for computing the tight-binding coefficients—one ab initio, based on the maximally localized Wannier functions, the other through analytic expressions in terms of the energy spectrum—are considered. In the one dimensional case, where the tight-binding coefficients can be obtained by designing a specific gauge transformation, we consider both the case of quasi resonance between the two lowest bands, and that between s and p orbitals. In the latter case, the role of the Wannier functions in the derivation of an effective Dirac equation is also reviewed. Then, we consider the case of a two dimensional honeycomb potential, with particular emphasis on the Haldane model, its phase diagram, and the breakdown of the Peierls substitution. Tunable honeycomb lattices, characterized by movable Dirac points, are also considered. Finally, general considerations for dealing with the interaction terms are presented.

  10. Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

    Science.gov (United States)

    Boström, E.; Hopjan, M.; Kartsev, A.; Verdozzi, C.; Almbladh, C.-O.

    2016-03-01

    We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

  11. 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.

  12. Identifying student and teacher difficulties in interpreting atomic spectra using a quantum model of emission and absorption of radiation

    Science.gov (United States)

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-06-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two questionnaires, one for teachers and the other for students. By analyzing the responses, we conclude that (i) teachers lack a quantum model for the emission and absorption of electromagnetic radiation capable of explaining the spectra, (ii) teachers and students share the same difficulties, and (iii) these difficulties concern the model of the atom, the model of radiation, and the model of the interaction between them.

  13. A continuum model of deformation, transport and irreversible changes in atomic structure in amorphous lithium–silicon electrodes

    International Nuclear Information System (INIS)

    Recent experiments and atomic scale computations indicate that the standard continuum models of diffusion in stressed solids do not accurately describe transport, deformation and stress in Li–Si alloys. We suggest that this is because classical models do not account for the irreversible changes in atomic structure of Si that are known to occur during a charge–discharge cycle. A more general model of diffusion in an amorphous solid is described, which permits unoccupied Si lattice sites to be created or destroyed. This may occur as a thermally activated process; or as a result of irreversible plastic deformation under stress. The model predicts a range of phenomena observed in experiment that cannot be captured using classical models, including irreversible changes in volume resulting from a charge–discharge cycle, asymmetry between the tensile and compressive yield stress, and a slow evolution in mechanical and electrochemical response over many charge–discharge cycles

  14. Modeling and simulation of the atomization process in the ceramic tile industry

    International Nuclear Information System (INIS)

    The aim of the present work is to numerically simulate the behaviour of the drying system for several sets of operating conditions in order to improve and optimize this process. However, the mathematical modeling adopted here can be employed to simulate other systems such as the processes that occur in liquid-fueled engines with direct spray injection and ceramic spraying for hard surfacing. Then, mathematical and physical models were established to simulate the interaction of continuous and disperse phases in drying processes of ceramic slurries. Solving the set of governing coupled partial differential equations, it is possible to study the influence of drying air on the atomized droplets of alumina slurry, and vice-versa. The materials used as continuous and disperse phase, air and alumina slurry respectively, are representative since any kind of gas and slurry can be used if its thermodynamic and transport properties are known. Several experimental tests were carried out in a spray dryer in the 'Laboratorio de Insumos', at IPEN - Instituto de Pesquisas Energeticas e Nucleares for different sets of operating conditions: initial temperature of the drying air, the gas flow rate, the slurry feed rate and atomiser configuration among others. Measurements of the wet and the dry bulb temperatures were made in some experimental tests to allow the calculations of the air humidity. The dynamic pressure were also measured in order to determine the gas flow rate. Some samples of the material used in the tile industry and of the one produced at IPEN were analysed to determine: the morphology of the atomized material and the range of granules diameter through scanning electron microscopy; the amount of pores and the bulk density through porosimetry; the residual moisture of the material through thermogravimetry; and the granulometric distribution of granules and particles through laser diffraction. Important information about the process and the final material are given by

  15. Real-time dynamics and proposal for feasible experiments of lattice gauge-Higgs model simulated by cold atoms

    Science.gov (United States)

    Kuno, Yoshihito; Kasamatsu, Kenichi; Takahashi, Yoshiro; Ichinose, Ikuo; Matsui, Tetsuo

    2015-06-01

    Lattice gauge theory has provided a crucial non-perturbative method in studying canonical models in high-energy physics such as quantum chromodynamics. Among other models of lattice gauge theory, the lattice gauge-Higgs model is a quite important one because it describes a wide variety of phenomena/models related to the Anderson-Higgs mechanism, such as superconductivity, the standard model of particle physics, and the inflation process of the early Universe. In this paper, we first show that atomic description of the lattice gauge model allows us to explore real-time dynamics of the gauge variables by using the Gross-Pitaevskii equations. Numerical simulations of the time development of an electric flux reveal some interesting characteristics of the dynamic aspect of the model and determine its phase diagram. Next, to realize a quantum simulator of the U(1) lattice gauge-Higgs model on an optical lattice filled by cold atoms, we propose two feasible methods: (i) Wannier states in the excited bands and (ii) dipolar atoms in a multilayer optical lattice. We pay attention to the constraint of Gauss's law and avoid nonlocal gauge interactions.

  16. MULTIPHOTON IONIZATION OF ATOMS

    OpenAIRE

    Mainfray, G.

    1985-01-01

    Multiphoton ionization of one-electron atoms, such as atomic hydrogen and alkaline atoms, is well understood and correctly described by rigorous theoretical models. The present paper will be devoted to collisionless multiphoton ionization of many-electron atoms as rare gases. It induces removal of several electrons and the production of multiply charged ions. Up to Xe5+ ions are produced in Xe atoms. Doubly charged ions can be produced, either by simultaneous excitation of two electrons, or b...

  17. Surface structure of polymers and their model compounds observed by atomic force microscopy

    NARCIS (Netherlands)

    Stocker, W.; Bickmann, B.; Magonov, S.N.; Cantow, H.-J.; Lotz, B.; Wittmann, J.-C.; Möller, M.

    1992-01-01

    Results of atomic force microscopy (AFM) of normal alkanes, polyethylene, isotactic polypropylene and of a diblock copolymer are presented. Various types of surfaces - naturally and epitaxially grown on different substrates - have been examined from hundreds of nanometers down to the atomic scale. S

  18. Models for inner-shell excitation in ion-atom collisions

    International Nuclear Information System (INIS)

    Models of inner-shell vacancy production which include translation factors are developed for the change transfer process in ion-atom collisions. Translation factors are included in the basis set in which the electronic wavefunction is expanded in order to correctly describe the motion of the electron during the collision. Though several numerical studies have been done which employ this concept, the present models for change exchange are based on stationary state expansions. First the problem is formulated in the adiabatic framework. Having chosen a case in which the form of the translation factors is simple and in which additional approximations may be made, i.e., the case of long-range coupling, all terms in the equations of motion can be evaluated in closed form. An analytic solution is derived with the adiabatic theory which shows explicitly the effects of translation factors on the sharing ratio (defined as the ratio of vacancy production cross-sections of the high Z to low Z partners). The result reduces to that of the Demkov model in the low velocity limit. As the velocity increases, a sharing ratio is predicted which drops below the Demkov curve and reaches a maximum at finite velocity. Numerical calculations using translation factors in a molecular orbital basis exhibit such a fall-off. It is shown that this effect is due solely to the inclusion of the momentum transfer of the electron. The assumptions of the adiabatic approach, however, limit its application to the low velocity region. A new formulation is developed of the problem which is not limited by the adiabatic assumptions. Solutions of the equations of motion in closed form are obtained. This new treatment gives not only the correct adiabatic limit but also the exact Born result directly from the analytic solution of the coupled equations

  19. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

    Energy Technology Data Exchange (ETDEWEB)

    Kouza, Maksim, E-mail: mkouza@chem.uw.edu.pl; Kolinski, Andrzej [Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warszaw (Poland); Co, Nguyen Truong [Department of Physics, Institute of Technology, National University of HCM City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City (Viet Nam); Institute for Computational Science and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City (Viet Nam); Nguyen, Phuong H. [Laboratoire de Biochimie Theorique, UPR 9080 CNRS, IBPC, Universite Paris 7, 13 rue Pierre et Marie Curie, 75005 Paris (France); Li, Mai Suan, E-mail: masli@ifpan.edu.pl [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland)

    2015-04-14

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  20. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

    International Nuclear Information System (INIS)

    Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in

  1. 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

    2016-01-01

    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. PMID:26645468

  2. Atom probe tomography of the austenite-ferrite interphase boundary composition in a model alloy Fe-C-Mn

    Energy Technology Data Exchange (ETDEWEB)

    Thuillier, O. [Groupe de Physique des Materiaux, UMR CNRS 6634, Institut des Materiaux de Rouen, Universite de Rouen, 76 801 Saint Etienne du Rouvray Cedex (France)]. E-mail: olivier.thuillier@etu.univ-rouen.fr; Danoix, F. [Groupe de Physique des Materiaux, UMR CNRS 6634, Institut des Materiaux de Rouen, Universite de Rouen, 76 801 Saint Etienne du Rouvray Cedex (France); Goune, M. [Arcelor Research, Voie Romaine B.P. 320, 57214 Maizieres-Les-Metz (France); Blavette, D. [Groupe de Physique des Materiaux, UMR CNRS 6634, Institut des Materiaux de Rouen, Universite de Rouen, 76 801 Saint Etienne du Rouvray Cedex (France)

    2006-12-15

    A tomographic atom p analysis has been developed to study the interfacial conditions during isothermal austenite transformation to ferrite at 700 deg. C in an Fe-C-Mn model alloy. The interfacial conditions lead to different alloying element profiles across the interface, and a comparison is made between this experimental result and the DICTRA software predictions under the various conditions.

  3. Atom probe tomography of the austenite-ferrite interphase boundary composition in a model alloy Fe-C-Mn

    International Nuclear Information System (INIS)

    A tomographic atom probe analysis has been developed to study the interfacial conditions during isothermal austenite transformation to ferrite at 700 deg. C in an Fe-C-Mn model alloy. The interfacial conditions lead to different alloying element profiles across the interface, and a comparison is made between this experimental result and the DICTRA software predictions under the various conditions

  4. 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…

  5. Atomic and molecular data for plasma modelling. Summary report of first IAEA research co-ordination meeting

    International Nuclear Information System (INIS)

    A brief description is given of the proceedings and conclusions of the first Research Coordination Meeting on 'Atom and molecular data for plasma modelling', held on 26-28 September 2005, at IAEA Headquarters in Vienna. Summaries are also given of the presentations made by the participants, along with the specific goals agreed for this Co-ordinated Research Project (CRP). (author)

  6. Semiclassical calculations on one-, two-, three-, and four- photon absorption in truncated models of the hydrogen atom

    International Nuclear Information System (INIS)

    The results of semiclassical calculations on one-, two-, three-, and four-photon absorption in truncated models of the hydrogen atom are presented. The temporal behavior near ''resonance'' is confirmed to be Rabi-like, with a transition probability given by P (t) = ]γ2/[(ω0/N + delta - ω)2 + γ2

  7. Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

    Science.gov (United States)

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-01-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

  8. ENHANCING THE ATOMIC-LEVEL UNDERSTANDING OF CO2 MINERAL SEQUESTRATION MECHANISMS VIA ADVANCED COMPUTATIONAL MODELING

    Energy Technology Data Exchange (ETDEWEB)

    A.V.G. Chizmeshya; M.J. McKelvy; G.H. Wolf; R.W. Carpenter; D.A. Gormley; J.R. Diefenbacher; R. Marzke

    2006-03-01

    have already significantly improved our understanding of mineral carbonation. Group members at the Albany Research Center have recently shown that carbonation of olivine and serpentine, which naturally occurs over geological time (i.e., 100,000s of years), can be accelerated to near completion in hours. Further process refinement will require a synergetic science/engineering approach that emphasizes simultaneous investigation of both thermodynamic processes and the detailed microscopic, atomic-level mechanisms that govern carbonation kinetics. Our previously funded Phase I Innovative Concepts project demonstrated the value of advanced quantum-mechanical modeling as a complementary tool in bridging important gaps in our understanding of the atomic/molecular structure and reaction mechanisms that govern CO2 mineral sequestration reaction processes for the model Mg-rich lamellar hydroxide feedstock material Mg(OH)2. In the present simulation project, improved techniques and more efficient computational schemes have allowed us to expand and augment these capabilities and explore more complex Mg-rich, lamellar hydroxide-based feedstock materials, including the serpentine-based minerals. These feedstock materials are being actively investigated due to their wide availability, and low-cost CO2 mineral sequestration potential. Cutting-edge first principles quantum chemical, computational solid-state and materials simulation methodology studies proposed herein, have been strategically integrated with our new DOE supported (ASU-Argonne National Laboratory) project to investigate the mechanisms that govern mineral feedstock heat-treatment and aqueous/fluid-phase serpentine mineral carbonation in situ. This unified, synergetic theoretical and experimental approach has provided a deeper understanding of the key reaction mechanisms than either individual approach can alone. We used ab initio techniques to significantly advance our understanding of atomic-level processes at the solid

  9. Sputtering of copper atoms by keV atomic and molecular ions A comparison of experiment with analytical and computer based models

    CERN Document Server

    Gillen, D R; Goelich,

    2002-01-01

    Non-resonant multiphoton ionisation combined with quadrupole and time-of-flight analysis has been used to measure energy distributions of sputtered copper atoms. The sputtering of a polycrystalline copper target by 3.6 keV Ar sup + , N sup + and CF sub 2 sup + and 1.8 keV N sup + and CF sub 2 sup + ion bombardment at 45 deg. has been investigated. The linear collision model in the isotropic limit fails to describe the high energy tail of the energy distributions. However the TRIM.SP computer simulation has been shown to provide a good description. The results indicate that an accurate description of sputtering by low energy, molecular ions requires the use of computer simulation rather than analytical approaches. This is particularly important when considering plasma-surface interactions in plasma etching and deposition systems.

  10. 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

    2016-06-01

    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

  11. Modeling of Transmittance Degradation Caused by Optical Surface Contamination by Atomic Oxygen Reaction with Adsorbed Silicones

    Science.gov (United States)

    Snyder, Aaron; Banks, Bruce; Miller, Sharon; Stueber, Thomas; Sechkar, Edward

    2001-01-01

    A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicone producing SiO(x), (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.

  12. Modeling of an atomizer for two fluids; Modelacion de un atomizador de dos fluidos

    Energy Technology Data Exchange (ETDEWEB)

    Tapia Ramirez, Zoili [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

    1998-09-01

    The work reported in this article presents the results of the effort to improve the basic understanding of the flow structure that is formed in a two fluid sprayer before and after the interaction between the sprayed fluid and the spraying fluid. The images in the interior of the mixing chamber of the atomizer are shown, which were taken with a high velocity video camera. Also the results of the numerical simulation of the internal flow obtained by means of a package of commercial modeling are shown. [Espanol] El trabajo reportado en este articulo presenta los resultados del esfuerzo por mejorar el entendimiento basico de la estructura del flujo que se forma en un atomizador de dos fluidos antes y despues de la interaccion entre el fluido atomizado y el fluido atomizante. Se muestran imagenes del flujo en el interior de la camara de mezclado del atomizador, las cuales fueron tomadas con una camara de video de alta velocidad. Tambien se incluyen los resultados de la simulacion numerica del flujo interno obtenidas por medio de un paquete de modelacion comercial.

  13. ASPDock: protein-protein docking algorithm using atomic solvation parameters model

    Directory of Open Access Journals (Sweden)

    Liu Shiyong

    2011-01-01

    Full Text Available Abstract Background Atomic Solvation Parameters (ASP model has been proven to be a very successful method of calculating the binding free energy of protein complexes. This suggests that incorporating it into docking algorithms should improve the accuracy of prediction. In this paper we propose an FFT-based algorithm to calculate ASP scores of protein complexes and develop an ASP-based protein-protein docking method (ASPDock. Results The ASPDock is first tested on the 21 complexes whose binding free energies have been determined experimentally. The results show that the calculated ASP scores have stronger correlation (r ≈ 0.69 with the binding free energies than the pure shape complementarity scores (r ≈ 0.48. The ASPDock is further tested on a large dataset, the benchmark 3.0, which contain 124 complexes and also shows better performance than pure shape complementarity method in docking prediction. Comparisons with other state-of-the-art docking algorithms showed that ASP score indeed gives higher success rate than the pure shape complementarity score of FTDock but lower success rate than Zdock3.0. We also developed a softly restricting method to add the information of predicted binding sites into our docking algorithm. The ASP-based docking method performed well in CAPRI rounds 18 and 19. Conclusions ASP may be more accurate and physical than the pure shape complementarity in describing the feature of protein docking.

  14. Pharmacophore Modeling, Atom based 3D-QSAR and Docking Studies of Chalcone derivatives as Tubulin inhibitors

    OpenAIRE

    Naresh Kandakatla; Geetha Ramakrishnan; J. Karthikeyan; Rajasekhar Chekkara

    2014-01-01

    Tubulin is attractive target for anticancer drug design and their inhibitors are useful in treatment of various cancers. Pharmacophore and Atom based QSAR studies were carried out for series of Chalcone derivatives. Pharmacophore model was developed using 38 compounds, having pIC50 ranging 4.003 to 6.552. The best Pharmacophoric hypothesis AHHRR.10 (one H-acceptor, two hydrophobic groups, two aromatic rings) had survival score of 4.824. Atom based 3D QSAR was built for the best hypothesis w...

  15. Dose–responses from multi-model inference for the non-cancer disease mortality of atomic bomb survivors

    OpenAIRE

    Schöllnberger, H.; Kaiser, J. C.; Jacob, P.; Walsh, L

    2012-01-01

    The non-cancer mortality data for cerebrovascular disease (CVD) and cardiovascular diseases from Report 13 on the atomic bomb survivors published by the Radiation Effects Research Foundation were analysed to investigate the dose–response for the influence of radiation on these detrimental health effects. Various parametric and categorical models (such as linear-no-threshold (LNT) and a number of threshold and step models) were analysed with a statistical selection protocol that rated the mode...

  16. Simulation of Ionic Populations in Hot Dense Plasmas via a New Method beyond the Average Atom Model

    Institute of Scientific and Technical Information of China (English)

    WANG Min-Sheng; LIU Ling-Tao; LI Jia-Ming

    2005-01-01

    @@ In theoretical simulations and analysis of diagnostic measurements for hot dense plasmas in the inertial confinementfusion researches, it is usually necessary to consider thousands of transition arrays between a huge number of ionic energy states. Average atom models are adopted for practical purposes. In order to calculate ionic populations of hot dense plasmas more accurately either in local thermodynamic equilibrium or in non-local thermodynamic equilibrium conditions, a simple method beyond the AA model is proposed.

  17. Modeling and Simulation of the Microstructure Evolution of the Gas-atomized Alloy Droplets during Spray Forming

    Institute of Scientific and Technical Information of China (English)

    Jiuzhou ZHAO; Dongming LIU; Hengqiang YE

    2003-01-01

    In order to understand the solidification process of an atomized droplet and predict the fraction solidification ofdroplets with flight distance during spray forming, a numerical model based on the population dynamics approach isdeveloped to describe the microstructure evolution under the common action of the nucleation and growth of grains.The model is coupled with droplets heat transfer controlling equations and solved for Al-4.5 wt pct Cu alloy. It isdemonstrated that the numerical results describe the solidification process well.

  18. Exactly-solvable generalization of the Jaynes-Cummings model and its application to atom-molecule systems

    International Nuclear Information System (INIS)

    We present a family of exactly-solvable models involving the interaction of an ensemble of coupled SU(2) or SU(1,1) systems with a single bosonic field. They arise from the trigonometric Richardson-Gaudin models by replacing one SU(2) or SU(1,1) degree of freedom by an ideal boson. A first application to a system of bosonic atoms and a molecule dimer is reported. (Author) 14 refs., 3 figs

  19. Exactly-solvable generalization of the Jaynes-Cummings model and its application to atom-molecule systems

    Energy Technology Data Exchange (ETDEWEB)

    Pittel, S. [Bartol Research Institute, University of Delaware, Newark, Delaware 19716 (United States); Dukelsky, J. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain); Dussel, G.G. [Departamento de Fisica Juan Jose Giambiagi, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina)

    2004-12-01

    We present a family of exactly-solvable models involving the interaction of an ensemble of coupled SU(2) or SU(1,1) systems with a single bosonic field. They arise from the trigonometric Richardson-Gaudin models by replacing one SU(2) or SU(1,1) degree of freedom by an ideal boson. A first application to a system of bosonic atoms and a molecule dimer is reported. (Author) 14 refs., 3 figs.

  20. An $\\epsilon$-pseudoclassical Model for Quantum Resonances in a Periodically Laser-Driven Dilute Atomic Gas

    CERN Document Server

    Beswick, Benjamin T; Gardiner, Simon A; Hughes, Ifan G; Andersen, Mikkel F; Daszuta, Boris

    2016-01-01

    Atom interferometers are a useful tool for precision measurements of fundamental physical phenomena, ranging from local gravitational field strength to the atomic fine structure constant. In such experiments, it is desirable to implement a high momentum transfer "beam-splitter," which may be achieved by inducing quantum resonance in a finite-temperature laser-driven atomic gas. We use Monte Carlo simulations to investigate these quantum resonances in the regime where the gas receives laser pulses of finite duration, and demonstrate that an $\\epsilon$-classical model for the dynamics of the gas atoms is capable of reproducing quantum resonant behavior for both zero-temperature and finite-temperature non-interacting gases. We show that this model agrees well with the fully quantum treatment of the system over a time-scale set by the choice of experimental parameters. We also show that this model is capable of correctly treating the time-reversal mechanism necessary for implementing an interferometer with this p...

  1. Efimov studies of an ultracold cloud of 39 K atoms in microgravity: Numerical modelling and experimental design

    Science.gov (United States)

    Mossman, Maren; Engels, Peter; D'Incao, Jose; Jin, Deborah; Cornell, Eric

    2016-05-01

    Ultracold atomic gases at or near quantum degeneracy provide a powerful tool for the investigation of few-body physics. A particularly intriguing few-body phenomenon is the existence of Efimov trimer states at large interatomic scattering lengths. These trimers are predicted to exhibit universal geometric scaling relations, but in practice the situation is complicated e.g. by finite-range and finite-temperature effects. While some Efimov trimers have already been experimentally observed by several groups in ground-based experiments, NASA's Cold Atom Laboratory (CAL) onboard the ISS will greatly enhance the experimentally accessible regimes by providing ultracold clouds of 39 K atoms with temperatures at or below 1 nK, low densities, and long observation times. We present results of numerical modelling and simulations that lay out Efimov experiments capitalizing on the particular strengths of CAL.

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

    International Nuclear Information System (INIS)

    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 CO2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects

  3. Model of a realistic InP surface quantum dot extrapolated from atomic force microscopy results.

    Science.gov (United States)

    Barettin, Daniele; De Angelis, Roberta; Prosposito, Paolo; Auf der Maur, Matthias; Casalboni, Mauro; Pecchia, Alessandro

    2014-05-16

    We report on numerical simulations of a zincblende InP surface quantum dot (QD) on In₀.₄₈Ga₀.₅₂ buffer. Our model is strictly based on experimental structures, since we extrapolated a three-dimensional dot directly by atomic force microscopy results. Continuum electromechanical, [Formula: see text] bandstructure and optical calculations are presented for this realistic structure, together with benchmark calculations for a lens-shape QD with the same radius and height of the extrapolated dot. Interesting similarities and differences are shown by comparing the results obtained with the two different structures, leading to the conclusion that the use of a more realistic structure can provide significant improvements in the modeling of QDs fact, the remarkable splitting for the electron p-like levels of the extrapolated dot seems to prove that a realistic experimental structure can reproduce the right symmetry and a correct splitting usually given by atomistic calculations even within the multiband [Formula: see text] approach. Moreover, the energy levels and the symmetry of the holes are strongly dependent on the shape of the dot. In particular, as far as we know, their wave function symmetries do not seem to resemble to any results previously obtained with simulations of zincblende ideal structures, such as lenses or truncated pyramids. The magnitude of the oscillator strengths is also strongly dependent on the shape of the dot, showing a lower intensity for the extrapolated dot, especially for the transition between the electrons and holes ground state, as a result of a relevant reduction of the wave functions overlap. We also compare an experimental photoluminescence spectrum measured on an homogeneous sample containing about 60 dots with a numerical ensemble average derived from single dot calculations. The broader energy range of the numerical spectrum motivated us to perform further verifications, which have clarified some aspects of the experimental

  4. Model of a realistic InP surface quantum dot extrapolated from atomic force microscopy results

    International Nuclear Information System (INIS)

    We report on numerical simulations of a zincblende InP surface quantum dot (QD) on In0.48Ga0.52P buffer. Our model is strictly based on experimental structures, since we extrapolated a three-dimensional dot directly by atomic force microscopy results. Continuum electromechanical, k-vector ⋅ p-vector bandstructure and optical calculations are presented for this realistic structure, together with benchmark calculations for a lens-shape QD with the same radius and height of the extrapolated dot. Interesting similarities and differences are shown by comparing the results obtained with the two different structures, leading to the conclusion that the use of a more realistic structure can provide significant improvements in the modeling of QDs fact, the remarkable splitting for the electron p-like levels of the extrapolated dot seems to prove that a realistic experimental structure can reproduce the right symmetry and a correct splitting usually given by atomistic calculations even within the multiband k-vector ⋅ p-vector approach. Moreover, the energy levels and the symmetry of the holes are strongly dependent on the shape of the dot. In particular, as far as we know, their wave function symmetries do not seem to resemble to any results previously obtained with simulations of zincblende ideal structures, such as lenses or truncated pyramids. The magnitude of the oscillator strengths is also strongly dependent on the shape of the dot, showing a lower intensity for the extrapolated dot, especially for the transition between the electrons and holes ground state, as a result of a relevant reduction of the wave functions overlap. We also compare an experimental photoluminescence spectrum measured on an homogeneous sample containing about 60 dots with a numerical ensemble average derived from single dot calculations. The broader energy range of the numerical spectrum motivated us to perform further verifications, which have clarified some aspects of the experimental

  5. Atomizer design for viscous-melt atomization

    Energy Technology Data Exchange (ETDEWEB)

    Czisch, C. [Chemical Engineering Department, University Bremen, Badgasteiner Str. 3, 28359 Bremen (Germany); Fritsching, U. [Chemical Engineering Department, University Bremen, Badgasteiner Str. 3, 28359 Bremen (Germany)], E-mail: ufri@iwt.uni-bremen.de

    2008-03-25

    The development of a gas atomization unit is introduced, which utilizes characteristic flow effects for efficient fragmentation of viscous liquids and melts. The proposed device combines a classical rotary atomizer with an external mixing gas atomizer. Here, the liquid stream is first transformed into a thin liquid sheet before disintegration. Thereby the specific surface energy is increased without breakup. The movement of the free flowing liquid film is controlled by the local gas flow field in order to transport the film into the most effective atomization region. The fragmentation process itself is caused by a perpendicular impinging gas stream. Numerical flow simulations are used for the development of the hybrid atomizer construction. Experiments using viscous model liquids show that for constant air-to-liquid mass-flow ratio the particle size is reduced using the hybrid atomizer compared with a conventional gas atomizer. Results of model experiments as well as of experiments with a viscous mineral melt are discussed.

  6. Atomizer design for viscous-melt atomization

    International Nuclear Information System (INIS)

    The development of a gas atomization unit is introduced, which utilizes characteristic flow effects for efficient fragmentation of viscous liquids and melts. The proposed device combines a classical rotary atomizer with an external mixing gas atomizer. Here, the liquid stream is first transformed into a thin liquid sheet before disintegration. Thereby the specific surface energy is increased without breakup. The movement of the free flowing liquid film is controlled by the local gas flow field in order to transport the film into the most effective atomization region. The fragmentation process itself is caused by a perpendicular impinging gas stream. Numerical flow simulations are used for the development of the hybrid atomizer construction. Experiments using viscous model liquids show that for constant air-to-liquid mass-flow ratio the particle size is reduced using the hybrid atomizer compared with a conventional gas atomizer. Results of model experiments as well as of experiments with a viscous mineral melt are discussed

  7. Comparison of the hydrodynamic and Dirac models of the dispersion interaction between graphene and H, He${}^{\\ast}$, or Na atoms

    CERN Document Server

    Churkin, Yu V; Klimchitskaya, G L; Yurova, V A

    2010-01-01

    The van der Waals and Casimir-Polder interaction of different atoms with graphene is investigated using the Dirac model which assumes that the energy of quasiparticles is linear with respect to the momentum. The obtained results for the van der Waals coefficients of hydrogen atoms and molecules and atoms of metastable He${}^{\\ast}$ and Na as a function of separation are compared with respective results found using the hydrodynamic model of graphene. It is shown that, regardless of the value of the gap parameter, the Dirac model leads to much smaller values of the van der Waals coefficients than the hydrodynamic model. The experiment on quantum reflection of metastable He${}^{\\ast}$ and Na atoms on graphene is proposed which is capable to discriminate between the two models of the electronic structure of graphene. In this respect the parameters of the phenomenological potential for both these atoms interacting with graphene described by different models are determined.

  8. A simple nonbinary scattering model applicable to atomic collisions is crystals at 1ow energies

    DEFF Research Database (Denmark)

    Andersen, Hans Henrik; Sigmund, Peter

    1966-01-01

    Presents the solution of a special scattering problem which may be important in the theory of slowing-down of atomic particles in crystals. A projectile moves along the centre axis of a regular ring of n equal atoms which are free and do not interact with each other. The interaction between the...... projectile and each ring atom is described by a Born-Mayer potential, and the scattering is assumed to be elastic and governed by the classical equations of motion. Because of symmetry, the problem can be reduced to plane motion of a particle in a potential of elliptic symmetry. The elliptic force field is...... asymptotic velocities of the ring atoms as well as the energy loss of the projectile. Furthermore, it can be decided whether the projectile is reflected by the ring. Both the feasibility of assumptions specifying the problem and the validity of different approximations made in the transformation from the...

  9. 3D modeling of magnetic atom traps on type-II superconductor chips

    International Nuclear Information System (INIS)

    Magnetic traps for cold atoms have become a powerful tool in cold atom physics and condensed matter research. The traps on superconducting chips allow one to increase the trapped atom lifetime and coherence time by decreasing the thermal noise by several orders of magnitude compared to that of the typical normal-metal conductors. A thin superconducting film in the mixed state is, usually, the main element of such a chip. Using a finite element method to analyze thin film magnetization and transport current in type-II superconductivity, we study magnetic traps recently employed in experiments. The proposed approach allows us to predict important characteristics of the magnetic traps (their depth, shape, distance from the chip surface, etc) that are necessary when designing magnetic traps in cold atom experiments. (paper)

  10. Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

    Directory of Open Access Journals (Sweden)

    Qing-Sheng Yang

    2014-01-01

    Full Text Available This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.

  11. Modeling of inelastic transport in one-dimensional metallic atomic wires

    DEFF Research Database (Denmark)

    Frederiksen, Thomas; Brandbyge, Mads; Lorente, N;

    2004-01-01

    Atomic-size conductors represent the ultimate limit of miniaturization, and understanding their properties is an important problem in the fields of nanoelectronics and molecular electronics. Quantum effects become important which leads to a physical behavior fundamentally different from macroscopic...

  12. An atomic model AAA-ATPase/20S core particle sub-complex of the 26S proteasome.

    Science.gov (United States)

    Förster, Friedrich; Lasker, Keren; Beck, Florian; Nickell, Stephan; Sali, Andrej; Baumeister, Wolfgang

    2009-10-16

    The 26S proteasome is the most downstream element of the ubiquitin-proteasome pathway of protein degradation. It is composed of the 20S core particle (CP) and the 19S regulatory particle (RP). The RP consists of 6 AAA-ATPases and at least 13 non-ATPase subunits. Based on a cryo-EM map of the 26S proteasome, structures of homologs, and physical protein-protein interactions we derive an atomic model of the AAA-ATPase-CP sub-complex. The ATPase order in our model (Rpt1/Rpt2/Rpt6/Rpt3/Rpt4/Rpt5) is in excellent agreement with the recently identified base-precursor complexes formed during the assembly of the RP. Furthermore, the atomic CP-AAA-ATPase model suggests that the assembly chaperone Nas6 facilitates CP-RP association by enhancing the shape complementarity between Rpt3 and its binding CP alpha subunits partners. PMID:19653995

  13. Dielectric spectroscopy at the nanoscale by atomic force microscopy: A simple model linking materials properties and experimental response

    International Nuclear Information System (INIS)

    The use of an atomic force microscope for studying molecular dynamics through dielectric spectroscopy with spatial resolution in the nanometer scale is a recently developed approach. However, difficulties in the quantitative connection of the obtained data and the material dielectric properties, namely, frequency dependent dielectric permittivity, have limited its application. In this work, we develop a simple electrical model based on physically meaningful parameters to connect the atomic force microscopy (AFM) based dielectric spectroscopy experimental results with the material dielectric properties. We have tested the accuracy of the model and analyzed the relevance of the forces arising from the electrical interaction with the AFM probe cantilever. In this way, by using this model, it is now possible to obtain quantitative information of the local dielectric material properties in a broad frequency range. Furthermore, it is also possible to determine the experimental setup providing the best sensitivity in the detected signal

  14. An atomic model AAA-ATPase/20S core particle sub-complex of the 26S proteasome

    International Nuclear Information System (INIS)

    The 26S proteasome is the most downstream element of the ubiquitin-proteasome pathway of protein degradation. It is composed of the 20S core particle (CP) and the 19S regulatory particle (RP). The RP consists of 6 AAA-ATPases and at least 13 non-ATPase subunits. Based on a cryo-EM map of the 26S proteasome, structures of homologs, and physical protein-protein interactions we derive an atomic model of the AAA-ATPase-CP sub-complex. The ATPase order in our model (Rpt1/Rpt2/Rpt6/Rpt3/Rpt4/Rpt5) is in excellent agreement with the recently identified base-precursor complexes formed during the assembly of the RP. Furthermore, the atomic CP-AAA-ATPase model suggests that the assembly chaperone Nas6 facilitates CP-RP association by enhancing the shape complementarity between Rpt3 and its binding CP alpha subunits partners.

  15. An atomic model AAA-ATPase/20S core particle sub-complex of the 26S proteasome

    Energy Technology Data Exchange (ETDEWEB)

    Foerster, Friedrich [Department of Structural Biology, Max-Planck-Institute of Biochemistry, D-82152 Martinsried (Germany); Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3), University of California at San Francisco, San Francisco (United States); Lasker, Keren [Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3), University of California at San Francisco, San Francisco (United States); Blavatnik School of Computer Science, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv (Israel); Beck, Florian; Nickell, Stephan [Department of Structural Biology, Max-Planck-Institute of Biochemistry, D-82152 Martinsried (Germany); Sali, Andrej [Department of Bioengineering and Therapeutic Sciences, Department of Pharmaceutical Chemistry, and California Institute for Quantitative Biosciences (QB3), University of California at San Francisco, San Francisco (United States); Baumeister, Wolfgang, E-mail: baumeist@biochem.mpg.de [Department of Structural Biology, Max-Planck-Institute of Biochemistry, D-82152 Martinsried (Germany)

    2009-10-16

    The 26S proteasome is the most downstream element of the ubiquitin-proteasome pathway of protein degradation. It is composed of the 20S core particle (CP) and the 19S regulatory particle (RP). The RP consists of 6 AAA-ATPases and at least 13 non-ATPase subunits. Based on a cryo-EM map of the 26S proteasome, structures of homologs, and physical protein-protein interactions we derive an atomic model of the AAA-ATPase-CP sub-complex. The ATPase order in our model (Rpt1/Rpt2/Rpt6/Rpt3/Rpt4/Rpt5) is in excellent agreement with the recently identified base-precursor complexes formed during the assembly of the RP. Furthermore, the atomic CP-AAA-ATPase model suggests that the assembly chaperone Nas6 facilitates CP-RP association by enhancing the shape complementarity between Rpt3 and its binding CP alpha subunits partners.

  16. 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.

  17. Kinetic Defects Induced by Melittin in Model Lipid Membranes: A Solution Atomic Force Microscopy Study.

    Science.gov (United States)

    Pan, Jianjun; Khadka, Nawal K

    2016-05-26

    Quantitative characterization of membrane defects (pores) is important for elucidating the molecular basis of many membrane-active peptides. We study kinetic defects induced by melittin in vesicular and planar lipid bilayers. Fluorescence spectroscopy measurements indicate that melittin induces time-dependent calcein leakage. Solution atomic force microscopy (AFM) is used to visualize melittin-induced membrane defects. After initial equilibration, the most probable defect radius is ∼3.8 nm in 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) bilayers. Unexpectedly, defects become larger with longer incubation, accompanied by substantial shape transformation. The initial defect radius is ∼4.7 nm in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) bilayers. Addition of 30 mol % cholesterol to DOPC bilayers suppresses defect kinetics, although the inhibitory impact is negated by longer incubation. Overall, the kinetic rate of defect development follows DLPC > DOPC > DOPC/cholesterol. Kinetic defects are also observed when anionic lipids are present. Based on the observation that defects can occupy as large as 40% of the bilayer surface, we propose a kinetic defect growth model. We also study the effect of melittin on the phase behavior of DOPC/egg-sphingomyelin/cholesterol bilayers. We find that melittin initially suppresses or eliminates liquid-ordered (Lo) domains; Lo domains gradually emerge and become the dominant species with longer incubation; and defects in phase-coexisting bilayers have a most probable radius of ∼5 nm and are exclusively localized in the liquid-disordered (Ld) phase. Our experimental data highlight that melittin-induced membrane defects are not static; conversely, spontaneous defect growth is intrinsically associated with membrane permeabilization exerted by melittin. PMID:27167473

  18. Atomic-accuracy models from 4.5-Å cryo-electron microscopy data with density-guided iterative local refinement.

    Science.gov (United States)

    DiMaio, Frank; Song, Yifan; Li, Xueming; Brunner, Matthias J; Xu, Chunfu; Conticello, Vincent; Egelman, Edward; Marlovits, Thomas C; Cheng, Yifan; Baker, David

    2015-04-01

    We describe a general approach for refining protein structure models on the basis of cryo-electron microscopy maps with near-atomic resolution. The method integrates Monte Carlo sampling with local density-guided optimization, Rosetta all-atom refinement and real-space B-factor fitting. In tests on experimental maps of three different systems with 4.5-Å resolution or better, the method consistently produced models with atomic-level accuracy largely independently of starting-model quality, and it outperformed the molecular dynamics-based MDFF method. Cross-validated model quality statistics correlated with model accuracy over the three test systems. PMID:25707030

  19. 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.

  20. Atom Resonance Lines for Modeling Atmosphere: Studies of Pressure-Broadening of Alkali Atom Resonance Lines for Modeling Atmospheres of Extrasolar Giant Planets and Brown Dwarfs

    Science.gov (United States)

    Hasan, Hashima (Technical Monitor); Kirby, K.; Babb, J.; Yoshino, K.

    2005-01-01

    We report on progress made in a joint program of theoretical and experimental research to study the line-broadening of alkali atom resonance lines due to collisions with species such as helium and molecular hydrogen. Accurate knowledge of the line profiles of Na and K as a function of temperature and pressure will allow such lines to serve as valuable diagnostics of the atmospheres of brown dwarfs and extra-solar giant planets. A new experimental apparatus has been designed, built and tested over the past year, and we are poised to begin collecting data on the first system of interest, the potassium resonance lines perturbed by collisions with helium. On the theoretical front, calculations of line-broadening due to sodium collisions with helium are nearly complete, using accurate molecular potential energy curves and transition moments just recently computed for this system. In addition we have completed calculations of the three relevant potential energy curves and associated transition moments for K - He, using the MOLPRO quantum chemistry codes. Currently, calculations of the potential surfaces describing K-H2 are in progress.

  1. Model atomic systems in intense laser fields. Exact time-dependent density functional and Floquet theory

    International Nuclear Information System (INIS)

    Describing the quantum dynamics in strong time-dependent external fields is challenging for at least two reasons. Firstly, the external driver has to be treated in a non-perturbative way. Secondly, correlations, responsible for phenomena such as single-photon double ionization, nonsequential double ionization, autoionization, Auger decay etc., have to be taken into account. The ab initio solution of the time-dependent Schroedinger equation for a many-body system is feasible for only a few constituents. Density functional theory (DFT) has been successful in overcoming the exponentially increasing complexity of solving the stationary Schroedinger equation in electronic structure applications. Its time-dependent extension (TDDFT) is widely applied within the linear response domain. However, its success when it comes to highly correlated electron dynamics in, for instance, strong laser fields, is very limited, reasons being the lack of a sufficiently accurate exchange-correlation potential in the Kohn-Sham equation and functionals for the relevant observables. Numerically exactly solvable model systems are hence very useful to proceed with the further development of TDDFT. In this thesis, the exact exchange-correlation potential for the highly correlated process of autoionization in a model Helium atom is constructed. Besides applying a suitable many-body technique one may try to employ the time-periodicity of external drivers such as laser fields. The Floquet theorem allows to rewrite partial differential equations with timeperiodic coefficients as sets of time-independent algebraic equations. If the Floquet theorem could also be applied to the time-dependent Kohn-Sham equation of TDDFT the time-dependent many-body problem could be reduced to a time-independent one. In this thesis, it is investigated under which circumstances this is possible. To that end a method is introduced to extract the information about light-induced states (Floquet states) and their

  2. Modeling and Estimation of Stationary and Non-stationary Noises of Rubidium Atomic Clock

    Directory of Open Access Journals (Sweden)

    Deepak Mishra,

    2014-07-01

    Full Text Available Noise estimation of atomic clock is one of the important research areas in the field of atomic clock development and application. Most of the atomic clocks are having random-stochastic noises and periodic noises due to temperature variation. Random-stochastic noises have a well identified signature in time domain but periodic noises are difficult to analyze in time domain. However, in this paper, an effort is made to identify and analyze the deterministic trends of both random-stochastic noises and periodic noises due to variation in temperature using an alternate approach of least-squares normalized-error (LSNE regression algorithm. A MATLAB based application with graphical user interface (GUI is developed to estimate and analyze random-stochastic noises and periodic noises and re-estimate the stability of rubidium atomic clock after removing these noises from the raw phase data. The estimation of stationary noises are done using Allan variance from time domain data and noise profile is calculated using curve fit method. The estimation of periodic noises due to temperature variation is carried in frequency domain through spurious analysis of the frequency data of atomic clock.

  3. Some entanglement features of a three-atom Tavis-Cummings model: a cooperative case

    International Nuclear Information System (INIS)

    In this paper we consider a system of three identical two-level atoms interacting at resonance with a single mode of the quantized field in a lossless cavity. The initial cavity field is prepared in the coherent state while the atoms are taken initially to be in either the uppermost excited state '|eee)', the GHZ-state or the W-state. For this system we investigate different kinds of atomic inversion and entanglement, which arise between the different parts of the system due to the interaction. Also, we discuss the relationship between the entanglement and some other nonclassical effects in the statistical properties, such as collapses and revivals in the atomic inversion where superharmonic effects appear. The Q-functions for different cases are discussed. Most remarkably it is found that the GHZ-state is more robust against energy losses, showing almost coherent trapping, and Schroedinger cat states cannot be produced from such a state. Also the entanglement of the GHZ-state is more robust than that of the W-state. Another interesting feature is that a state which has no pairwise entanglement initially will have considerable improvement of such pairwise entanglement through the evolution. Sudden death and sudden revival of atoms' pairwise entanglement are produced with the W-state.

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

    Energy Technology Data Exchange (ETDEWEB)

    Ritchie, A B

    2003-07-22

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

  5. Chemisorption of single fluorine atoms on the surface of zigzag single-walled carbon nanotubes: A model calculation

    Energy Technology Data Exchange (ETDEWEB)

    Margulis, Vl.A. [Department of Physics, N.P. Ogarev Mordovian State University, Saransk 430000 (Russian Federation)]. E-mail: 612033@inbox.ru; Muryumin, E.E. [Department of Chemistry, N.P. Ogarev Mordovian State University, Saransk 430000 (Russian Federation)

    2007-03-01

    We report a model calculation of the chemisorption energies {delta}E{sub ads} of single fluorine atoms on the outer surface of zigzag single-walled carbon nanotubes (Z-SWCNTs) (p,0) with p ranging from 11 to 21. A simplified model based on an effective-mass theory is adopted to describe the electronic structure of the nanotubes. Chemisorption is treated within the Anderson-Newns approach, which takes account of Coulomb interaction between adsorbate electrons. Considering adsorption of an adatom directly on top of a surface carbon atom, we find that in the case of a fluorine atom bonded to the sidewall of the nanotubes, the absolute values of {delta}E{sub ads} are in the range 4.3-5.5eV for Z-SWCNTs with typical diameters of 0.86-1.66nm, larger {delta}E{sub ads} values being associated with semiconducting tubes. For the latter ones, {delta}E{sub ads} decreases rather significantly as the radius R of the tubes increases, tending towards the ''infinite'' radius graphene case, whereas for metallic tubes {delta}E{sub ads} slightly increases with increasing R. The localized acceptor states induced by a fluorine atom in the band gap of the semiconducting tubes are found to be responsible for such difference in the behaviour of {delta}E{sub ads} for the two above-mentioned types of tubes. The results obtained shed light on the possible mechanism of the atomic fluorine adsorption-induced hole-doping of the semiconducting tubes, which might significantly affect the transport properties of these tubes.

  6. Elastic, charge transfer, and related transport cross sections for proton impact of atomic hydrogen for astrophysical and laboratory plasma modeling

    Science.gov (United States)

    Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.

    2016-04-01

    Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10‑4–104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.

  7. Quasi-atomic model of bacteriophage t7 procapsid shell: insights into the structure and evolution of a basic fold.

    Science.gov (United States)

    Agirrezabala, Xabier; Velázquez-Muriel, Javier A; Gómez-Puertas, Paulino; Scheres, Sjors H W; Carazo, José M; Carrascosa, José L

    2007-04-01

    The existence of similar folds among major structural subunits of viral capsids has shown unexpected evolutionary relationships suggesting common origins irrespective of the capsids' host life domain. Tailed bacteriophages are emerging as one such family, and we have studied the possible existence of the HK97-like fold in bacteriophage T7. The procapsid structure at approximately 10 A resolution was used to obtain a quasi-atomic model by fitting a homology model of the T7 capsid protein gp10 that was based on the atomic structure of the HK97 capsid protein. A number of fold similarities, such as the fitting of domains A and P into the L-shaped procapsid subunit, are evident between both viral systems. A different feature is related to the presence of the amino-terminal domain of gp10 found at the inner surface of the capsid that might play an important role in the interaction of capsid and scaffolding proteins. PMID:17437718

  8. 100 years Bohr’s Atomic Model: Its birth and its importance in the rise of QM

    International Nuclear Information System (INIS)

    Full text: Bohr’s model of the Hydrogen atom was not only a spectacular demonstration of the use of quanta in atomic physics. It was also their first application to mechanics of individual systems, in contrast to the earlier successes of Planck and Einstein relying on quanta to explain energetic properties of radiation and matter at the macroscopic level. But, most of all, Bohr’s model was the starting point of the path that led to the formulation of quantum mechanics: the need to generalize Bohr’s quantization procedure to more complex situations prompted the ’older’ quantum theory of multiply periodic systems which in turn directly inspired Heisenberg’s matrix mechanics. (author)

  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.

    2013-11-01

    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 (sp3 defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

  10. Two-colour coherent control of multiphoton ionization :a comparison between long-range and short-range potential model atoms

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Using the numerical solution of the time-dependent Schr(o)dinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range (Coulomb-like) and short-range (with no excited bound states) potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.

  11. A note on approximate teleportation of an unknown atomic state in the two-photon Jaynes-Cummings model

    Science.gov (United States)

    dSouza, A. D.; Cardoso, W. B.; Avelar, A. T.; Baseia, B.

    2009-04-01

    We consider recent schemes [J.M. Liu, B. Weng, Physica A 367 (2006) 215] to teleport unknown atomic states and superposition of zero- and two-photon states using the two-photon Jaynes-Cummings model. Here we do the same using the “full two-photon Jaynes-Cumming”, valid for arbitrary average number of photons. The success probability and fidelity of this teleportation are also considered.

  12. The Holographic Nature of Bohr Atomic Model%波尔原子模型及其全息性

    Institute of Scientific and Technical Information of China (English)

    赵丽特; 王喜建; 周党培

    2016-01-01

    This paper shows the holographic nature of the micro world and the macro world in physics by comparing the Bohr atomic model and the movement of the planets in the solar system.%文章通过波尔原子模型和太阳系中行星运动的对比,展现物理学中微观世界和宏观世界的全息性。

  13. SimiCon: a web tool for protein–ligand model comparison through calculation of equivalent atomic contacts

    OpenAIRE

    Rueda, Manuel; Katritch, Vsevolod; Raush, Eugene; Abagyan, Ruben

    2010-01-01

    Summary: SimiCon is a web server designed for an automated identification of equivalent protein–ligand atomic contacts in different conformational models of a complex. The contacts are computed with internal coordinate mechanics (ICM) software with respect to molecular symmetry and the results are shown in the browser as text, tables and interactive 3D graphics. The web server can be executed remotely without a browser to allow users to automate multiple calculations.

  14. Hubbard model for ultracold bosonic atoms interacting via zero-point-energy-induced three-body interactions

    Science.gov (United States)

    Paul, Saurabh; Johnson, P. R.; Tiesinga, Eite

    2016-04-01

    We show that, for ultracold neutral bosonic atoms held in a three-dimensional periodic potential or optical lattice, a Hubbard model with dominant, attractive three-body interactions can be generated. In fact, we derive that the effect of pairwise interactions can be made small or zero starting from the realization that collisions occur at the zero-point energy of an optical lattice site and the strength of the interactions is energy dependent from effective-range contributions. We determine the strength of the two- and three-body interactions for scattering from van der Waals potentials and near Fano-Feshbach resonances. For van der Waals potentials, which for example describe scattering of alkaline-earth atoms, we find that the pairwise interaction can only be turned off for species with a small negative scattering length, leaving the 88Sr isotope a possible candidate. Interestingly, for collisional magnetic Feshbach resonances this restriction does not apply and there often exist magnetic fields where the two-body interaction is small. We illustrate this result for several known narrow resonances between alkali-metal atoms as well as chromium atoms. Finally, we compare the size of the three-body interaction with hopping rates and describe limits due to three-body recombination.

  15. Theoretical modeling and experimental observations of the atomic layer deposition of SrO using a cyclopentadienyl Sr precursor

    Science.gov (United States)

    Fredrickson, Kurt D.; McDaniel, Martin D.; Slepko, Alex; Ekerdt, John G.; Demkov, Alexander A.

    2016-08-01

    First-principle calculations are used to model the adsorption and hydration of strontium bis(cyclopentadienyl) [Sr(Cp)2] on TiO2-terminated strontium titanate, SrTiO3 (STO), for the deposition of strontium oxide, SrO, by atomic layer deposition (ALD). The Sr(Cp)2 precursor is shown to adsorb on the TiO2-terminated surface, with the Sr atom assuming essentially the bulk position in STO. The C-Sr bonds are weaker than in the free molecule, with a Ti atom at the surface bonding to one of the C atoms in the cyclopentadienyl rings. The surface does not need to be hydrogenated for precursor adsorption. The calculations are compared with experimental observations for a related Sr cyclopentadienyl precursor, strontium bis(triisopropylcyclopentadienyl) [Sr(iPr3Cp)2], adsorbed on TiO2-terminated STO. High-resolution x-ray photoelectron spectroscopy and low-energy ion scattering spectroscopy show adsorption of the Sr precursor on the TiO2-terminated STO after a single precursor dose. This study suggests that ALD growth from the strontium precursors featuring cyclopentadienyl ligands, such as Sr(Cp)2, may initiate film growth on non-hydroxylated surfaces.

  16. Atomic model of anti-phase boundaries in a face-centred icosahedral Zn-Mg-Dy quasicrystal

    CERN Document Server

    Wang Jian Bo; Wang Ren Hui

    2003-01-01

    An atomic model in the physical space for an anti-phase boundary (APB) in the ordered face-centred icosahedral Zn-Mg-Dy quasicrystal phase is presented, based on a six-dimensional model suggested by Ishimasa and Shimizu (2000 Mater. Sci. Eng. A 294-296 232, Ishimasa 2001 private communication). The physical space atomic positions of the defected structure were used for the calculation of the corresponding exit-plane wavefunction and high-resolution transmission electron microscopy images. The analysis of the defect by inverse Fourier transformation reveals that when superstructure reflection spots are used for back-transformation, then at the APB, bright lattice fringes are found to turn into dark ones, and vice versa. When fundamental reflections are used, the APB is not visible. This phenomenon is the same as the corresponding experimental study recently published by Heggen et al(2001a Phys. Rev. B 64 014202). Based on this atomic model it is found that the APB perpendicular to a fivefold axis A5 (APB-A5) i...

  17. Simulation of the Ising model, memory for Bell states and generation of four-atom entangled states in cavity QED

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    A scheme is proposed to simulate the Ising model and preserve the maximum entangled states (Bell states) in cavity quantum electrodynamics (QED) driven by a classical field with large detuning. In the strong driving and large-detuning regime, the effective Hamiltonian of the system is the same as the standard Ising model, and the scheme can also make the initial four Bell states of two atoms at the maximum entanglement all the time. So it is a simple memory for the maximal entangled states. The system is insensitive to the cavity decay and the thermal field and more immune to decoherence. These advantages can warrant the experimental feasibility of the current scheme. Furthermore, the genuine four-atom entanglement may be acquired via two Bell states through one-step implementation on four two-level atoms in the strong-driven model, and when two Greenberger-Horne-Zeilinger (GHZ) states are prepared in our scheme, the entangled cluster state may be acquired easily. The success probability for the scheme is 1.

  18. Characterization and modeling of atomic layer deposited high-density trench capacitors in silicon

    NARCIS (Netherlands)

    Matters-Kammerer, M.K.; Jinesh, K.B.; Rijks, T.G.S.M.; Roozeboom, F.; Klootwijk, J.H.

    2012-01-01

    A detailed electrical analysis of multiple layer trench capacitors fabricated in silicon with atomic-layer-deposited Al 2O 3 and TiN is presented. It is shown that in situ ozone annealing of the Al 2O 3 layers prior to the TiN electrode deposition significantly improves the electric properties of th

  19. A Computer-Controlled Classroom Model of an Atomic Force Microscope

    Science.gov (United States)

    Engstrom, Tyler A.; Johnson, Matthew M.; Eklund, Peter C.; Russin, Timothy J.

    2015-01-01

    The concept of "seeing by feeling" as a way to circumvent limitations on sight is universal on the macroscopic scale--reading Braille, feeling one's way around a dark room, etc. The development of the atomic force microscope (AFM) in 1986 extended this concept to imaging in the nanoscale. While there are classroom demonstrations that use…

  20. Application of droplet evaporation model to the expansion cooling of an atomic uranium beam

    International Nuclear Information System (INIS)

    By using the technique of laser induced fluorescence to measure the velocity distribution function of an atomic uranium beam produced by evaporation from a spherical surface by electron bombardment, we have observed the phenomenon of vapour expansion cooling. Agreement between the theoretical analysis and experimental results is satisfactory. (author)

  1. A data base in atomic physics: ficato-ficspi, used in the collisional - radiative model Lasix

    International Nuclear Information System (INIS)

    This report describes the atomic structure of ions that are studied in the kinetic code LASIX, and the various processes that act in and between them, and then compares the various formulations with special attention to neon-like ions, selenium in particular

  2. Entanglement and the Jaynes-Cummings model with Rydberg-dressed atoms

    Science.gov (United States)

    Biedermann, Grant

    2016-05-01

    Controlling quantum entanglement between parts of a many-body system is the key to unlocking the power of quantum information processing for applications such as quantum computation, high-precision sensing, and simulation of many-body physics. Spin degrees of freedom of ultracold neutral atoms in their ground electronic state provide a natural platform given their long coherence times and our ability to control them with magneto-optical fields, but creating strong coherent coupling between spins has been challenging. We demonstrate for the first time a strong and tunable Rydberg-dressed interaction between spins of individually trapped cesium atoms with energy shifts of order 1 MHz in units of Planck's constant. We spectroscopically demonstrate that this system is isomorphic to a Jaynes-Cummings Hamiltonian, and observe the √{ N} nonlinearity of the Jaynes-Cummings ladder with a single symmetric Rydberg excitation. This interaction enables a ground-state spin-flip blockade, whereby simultaneous hyperfine spin flips of two atoms are blockaded due to their mutual interaction. We employ this spin-flip blockade to rapidly produce single-step Bell-state entanglement between atoms. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories and through the National Science Foundation's Center for Quantum Information and Control NSF-1212445.

  3. ATOM-PROBE RESULTS SUPPORT THE SKELETON MODEL FOR WC-Co

    OpenAIRE

    Henjered, A.; Hellsing, M.; Andrén, H.; Nordén, H.

    1984-01-01

    WC/WC boundaries in WC-Co type cemented carbides have been analysed with the atom-probe instrument. The boundaries contained about half a monolayer of cobalt (or Co + Cr) and can therefore be described as grain boundaries with cobalt segregation. The results support the "continuous skeleton" mode1 of WC-Co.

  4. Model calculation of the characteristic mass for convective and diffusive vapor transport in graphite furnace atomic absorption spectrometry

    Science.gov (United States)

    Bencs, László; Laczai, Nikoletta; Ajtony, Zsolt

    2015-07-01

    A combination of former convective-diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass - m0) 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 m0 values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm3 min- 1) of the internal sheath gas during atomization. The theoretical and experimental ratios of m0(mini-flow)-to-m0(stop-flow) were closely similar for each study analyte. Likewise, the calculated m0 data gave a fairly good agreement with the corresponding experimental m0 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.

  5. Back-Influence of Molecular Motion on Energy Transfer in the Landau-Teller Model of Atom Molecule Scattering.

    Science.gov (United States)

    Pollak, Eli

    2016-07-21

    This year we celebrate the 80th anniversary of the Landau-Teller model for energy exchange in a collinear collision of an atom with a harmonic diatomic molecule. Even after 80 years though, the analytic theory to date has not included in it the back-influence of the oscillator's motion on the energy transfer between the approaching particle and the molecule. This is the topic of the present paper. The back-influence can be obtained by employing classical second-order perturbation theory. The second-order theory is used in both a classical and semiclassical context. Classically, analytic expressions are derived for the final phase and action of the diatom, after the collision. The energy loss of the atom is shown to decrease linearly with the increasing energy of the oscillator. The magnitude of this decrease is a direct consequence of the back-reaction of the oscillator on the translational motion. The qualitative result is universal, in the sense that it is not dependent on the details of the interaction of the atom with the oscillator. A numerical application to a model collision of an Ar atom with a Br2 diatom demonstrates the importance and accuracy of the second-order perturbation theory. The same results are then used to derive a second-order perturbation theory semiclassical expression for the quantum transition probability from initial vibrational state ni to final vibrational state nf of the oscillator. A comparison of the theory with exact quantum data is presented for a model collision of Br2 with a hydrogen molecule, where the hydrogen molecule is considered as a single approaching particle. PMID:27309793

  6. An atomic model AAA-ATPase/20S core particle sub-complex of the 26S proteasome

    OpenAIRE

    Förster, Friedrich; Lasker, Keren; Beck, Florian; Nickell, Stephan; Sali, Andrej; Baumeister, Wolfgang

    2009-01-01

    The 26S proteasome is the most downstream element of the ubiquitin-proteasome pathway of protein degradation. It is composed of the 20S core particle (CP) and the 19S regulatory particle (RP). The RP consists of 6 AAA-ATPases and at least 13 non-ATPase subunits. Based on a cryo-EM map of the 26S proteasome, structures of homologs, and physical protein-protein interactions we derive an atomic model of the AAA-ATPase-CP sub-complex. The ATPase order in our model (Rpt1/Rpt2/Rpt6/Rpt3/Rpt4/Rpt5) ...

  7. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate.

    Science.gov (United States)

    Johnson, T H; Yuan, Y; Bao, W; Clark, S R; Foot, C; Jaksch, D

    2016-06-17

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes. PMID:27367366

  8. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate

    Science.gov (United States)

    Johnson, T. H.; Yuan, Y.; Bao, W.; Clark, S. R.; Foot, C.; Jaksch, D.

    2016-06-01

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes.

  9. The probe gain with and without inversion in a four-level atomic model: light amplification at a short wavelength

    Institute of Scientific and Technical Information of China (English)

    吴金辉; 王登攀; 张惠芳; 肖志宏; 高锦岳

    2003-01-01

    We propose a new four-level atomic model for achieving light amplification at a short wavelength, where direct incoherent pumping into the top level is avoided by the advantage of coherent pumping. In this model, the lower level of the probe transition is an excited state but not the usual ground state. By analytical as well as numerical calculations, we find that the probe gain, either with or without population inversion, which depends on the relation between spontaneous decay rates γ42 and γ21, can be achieved with proper parameters. We note that the Raman scattering gain always plays an important role in achieving the probe amplification.

  10. Testing the Agreement/Tense Omission Model: Why the Data on Children's Use of Non-Nominative 3psg Subjects Count against the ATOM

    Science.gov (United States)

    Pine, Julian M.; Rowland, Caroline F.; Lieven, Elena V. M.; Theakston, Anna L.

    2005-01-01

    One of the most influential recent accounts of pronoun case-marking errors in young children's speech is Schutze & Wexler's (1996) Agreement/Tense Omission Model (ATOM). The ATOM predicts that the rate of agreeing verbs with non-nominative subjects will be so low that such errors can be reasonably disregarded as noise in the data. The present…

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

    Science.gov (United States)

    Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

    2016-06-01

    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 (ρ) and

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

    International Nuclear Information System (INIS)

    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-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 (Density Functional Theory) 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 (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

  13. A unified numerical model of collisional depolarization and broadening rates due to hydrogen atom collisions

    CERN Document Server

    Derouich, M; Barklem, P S

    2015-01-01

    Interpretation of solar polarization spectra accounting for partial or complete frequency redistribution requires data on various collisional processes. Data for depolarization and polarization transfer are needed but often missing, while data for collisional broadening are usually more readily available. Recent work by Sahal-Br\\'echot and Bommier concluded that despite underlying similarities in the physics of collisional broadening and depolarization processes, relationships between them are not possible to derive purely analytically. We aim to derive accurate numerical relationships between the collisional broadening rates and the collisional depolarization and polarization transfer rates due to hydrogen atom collisions. Such relationships would enable accurate and efficient estimation of collisional data for solar applications. Using earlier results for broadening and depolarization processes based on general (i.e. not specific to a given atom), semi-classical calculations employing interaction potentials...

  14. Atomic Decay Data for Modeling K Lines of Iron Peak and Light Odd-Z Elements*

    Science.gov (United States)

    Palmeri, P.; Quinet, P.; Mendoza, C.; Bautista, M. A.; Garcia, J.; Witthoeft, M. C.; Kallman, T. R.

    2012-01-01

    Complete data sets of level energies, transition wavelengths, A-values, radiative and Auger widths and fluorescence yields for K-vacancy levels of the F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn isonuclear sequences have been computed by a Hartree-Fock method that includes relativistic corrections as implemented in Cowan's atomic structure computer suite. The atomic parameters for more than 3 million fine-structure K lines have been determined. Ions with electron number N greater than 9 are treated for the first time, and detailed comparisons with available measurements and theoretical data for ions with N less than or equal to 9 are carried out in order to estimate reliable accuracy ratings.

  15. Open M-shell Opacity of Bromine Plasma in Comparison of the Detailed Level Accounting Model with the Average Atom Model

    Institute of Scientific and Technical Information of China (English)

    JIN Feng-Tao; YUAN Jian-Min

    2005-01-01

    @@ The open M-shell opacity of a hot bromine plasma has been calculated by using a detailed level accounting (DLA )model. One-electron orbitals obtained by solving the fully relativistic Dirac-Fock equations are used to obtain the atomic levels and the radiative transition oscillator strengths. Only the level mixing within the same electron configuration is considered to reduce the complexity of the calculations. Detailed comparisons have been made between the results of the DLA and average atom (AA) models. Good agreements are found for both the M-shell transition arrays and the Planck mean opacity but there are differences for the line positions in the 2p → 3d absorption region due to the statistical treatment for the one-electron orbitals in the AA model.

  16. Quantum fluctuation and phase transition in a harmonic two-electron atomic model with variable dimensionality

    International Nuclear Information System (INIS)

    Witten's generalization to arbitrary dimension has afforded new insight into the correlated motion of quantum particles [Phys. Today 33, (7), 38 (1980)]. We have used a classically based method to understand the resultant dimensionality dependence of the ground-state energy of the helium atom in the approximation which regards the quantum fluctuations of the system as being harmonic oscillations about a classical, correlated state of minimum effective potential energy. Making an analogy with thermal systems, this provides a ''phase diagram'' of a single helium atom that features a first-order melting transition, with inverse dimensionality playing the role of temperature. Our approximation gives an understanding of the high-dimensionality behavior of the quantum solution found with a perturbation theory expansion in inverse dimensionality by Goodson and Herschbach [Phys. Rev. Lett. 58, 1628 (1987)]. From comparison with variational quantum ground-state solutions by Loeser and Herschbach [J. Chem. Phys. 84, 3882 (1986)] for atomic numbers 2, 3, and 6 we find that the harmonic description improves with decreasing nuclear charge

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

    Science.gov (United States)

    Levashov, V. A.

    2016-03-01

    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: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

  18. Phantom of the atom

    Energy Technology Data Exchange (ETDEWEB)

    Jones, G.

    1988-01-28

    The paper traces the radiation work of Ernest Rutherford, the founder of nuclear physics who died fifty years ago in 1937. The work on the 'plum pudding' model of the atom, the discovery of ..cap alpha.. and ..beta.. particles, disintegration theory, transmutation, model of the atom (with a small nucleus), and disintegration of the nitrogen atom using ..cap alpha.. particles, are all briefly described. (U.K.).

  19. Atomic model of anti-phase boundaries in a face-centred icosahedral Zn-Mg-Dy quasicrystal

    Energy Technology Data Exchange (ETDEWEB)

    Wang Jianbo [Department of Physics, Wuhan University, Wuhan 430072 (China); Yang Wenge [Solid State Division, Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831 (United States); Wang Renhui [Department of Physics, Wuhan University, Wuhan 430072 (China)

    2003-03-19

    An atomic model in the physical space for an anti-phase boundary (APB) in the ordered face-centred icosahedral Zn-Mg-Dy quasicrystal phase is presented, based on a six-dimensional model suggested by Ishimasa and Shimizu (2000 Mater. Sci. Eng. A 294-296 232, Ishimasa 2001 private communication). The physical space atomic positions of the defected structure were used for the calculation of the corresponding exit-plane wavefunction and high-resolution transmission electron microscopy images. The analysis of the defect by inverse Fourier transformation reveals that when superstructure reflection spots are used for back-transformation, then at the APB, bright lattice fringes are found to turn into dark ones, and vice versa. When fundamental reflections are used, the APB is not visible. This phenomenon is the same as the corresponding experimental study recently published by Heggen et al(2001a Phys. Rev. B 64 014202). Based on this atomic model it is found that the APB perpendicular to a fivefold axis A5 (APB-A5) is a non-conservative boundary, while the APB perpendicular to a pseudo-twofold axis A2P (APB-A2P) is a conservative one. This fact is consistent with the experimental observation (Heggen et al2002 J. Alloys Compounds 342 330) that the frequency of occurrence of APB-A5 is 90% in the heat-treated samples compared with that in the deformed samples (45%), while the frequency of occurrence of APB-A2P is 34% in the deformed samples compared with that in the heat-treated samples.

  20. Atom Chips

    CERN Document Server

    Folman, R; Cassettari, D; Hessmo, B; Maier, T; Schmiedmayer, J; Folman, Ron; Krüger, Peter; Cassettari, Donatella; Hessmo, Björn; Maier, Thomas

    1999-01-01

    Atoms can be trapped and guided using nano-fabricated wires on surfaces, achieving the scales required by quantum information proposals. These Atom Chips form the basis for robust and widespread applications of cold atoms ranging from atom optics to fundamental questions in mesoscopic physics, and possibly quantum information systems.

  1. Dose-responses from multi-model inference for the non-cancer disease mortality of atomic bomb survivors.

    Science.gov (United States)

    Schöllnberger, H; Kaiser, J C; Jacob, P; Walsh, L

    2012-05-01

    The non-cancer mortality data for cerebrovascular disease (CVD) and cardiovascular diseases from Report 13 on the atomic bomb survivors published by the Radiation Effects Research Foundation were analysed to investigate the dose-response for the influence of radiation on these detrimental health effects. Various parametric and categorical models (such as linear-no-threshold (LNT) and a number of threshold and step models) were analysed with a statistical selection protocol that rated the model description of the data. Instead of applying the usual approach of identifying one preferred model for each data set, a set of plausible models was applied, and a sub-set of non-nested models was identified that all fitted the data about equally well. Subsequently, this sub-set of non-nested models was used to perform multi-model inference (MMI), an innovative method of mathematically combining different models to allow risk estimates to be based on several plausible dose-response models rather than just relying on a single model of choice. This procedure thereby produces more reliable risk estimates based on a more comprehensive appraisal of model uncertainties. For CVD, MMI yielded a weak dose-response (with a risk estimate of about one-third of the LNT model) below a step at 0.6 Gy and a stronger dose-response at higher doses. The calculated risk estimates are consistent with zero risk below this threshold-dose. For mortalities related to cardiovascular diseases, an LNT-type dose-response was found with risk estimates consistent with zero risk below 2.2 Gy based on 90% confidence intervals. The MMI approach described here resolves a dilemma in practical radiation protection when one is forced to select between models with profoundly different dose-responses for risk estimates. PMID:22437350

  2. A Hubbard model for ultracold bosonic atoms interacting via zero-point-energy induced three-body interactions

    OpenAIRE

    Paul, Saurabh; Johnson, P R; Tiesinga, Eite

    2016-01-01

    We show that for ultra-cold neutral bosonic atoms held in a three-dimensional periodic potential or optical lattice, a Hubbard model with dominant, attractive three-body interactions can be generated. In fact, we derive that the effect of pair-wise interactions can be made small or zero starting from the realization that collisions occur at the zero-point energy of an optical lattice site and the strength of the interactions is energy dependent from effective-range contributions. We determine...

  3. Atomic data generation and collisional radiative modeling of argon II, argon III, and neon I for laboratory and astrophysical plasmas

    Science.gov (United States)

    Munoz Burgos, Jorge Manuel

    Accurate knowledge of atomic processes plays a key role in modeling the emission in laboratory as well as in astrophysical plasmas. These processes are included in a collisional-radiative model and the results are compared with experimental measurements for Ar and Ne ions from the ASTRAL (Auburn Steady sTate Research fAciLity) experiment. The accuracy of our model depends upon the quality of the atomic data we use. Atomic data for near neutral systems present a challenge due to the low accuracy of perturbative methods for these systems. In order to improve our model we rely on non-perturbative methods such as R - Matrix and RMPS ( R -Matrix with Pseudo-States) to include correlation in the collision cross-sections. In the case of Ar + we compared R -Matrix electron-impact excitation data against the results from a new RMPS calculation. The aim was to assess the effects of continuum-coupling effects on the atomic data and the resulting spectrum. We do our spectral modeling using the ADAS suite of codes. Our collisional-radiative formalism assumes that the excited levels are in quasi- static equilibrium with the ground and metastable populations. In our model we allow for N e and T e variation along the line of sight by fitting our densities and temperature profiles with those measured within the experiment. The best results so far have been obtained by the fitting of the experimental temperature and density profiles with Gaussian and polynomial distribution functions. The line of sight effects were found to have a significant effect on the emission modeling. The relative emission rates were measured in the ASTRAL helicon plasma source. A spectrometer which features a 0.33 m Criss-Cross Scanning monochromator and a CCD camera is used for this study. ASTRAL produces bright intense Ar and Ne plasmas with n e = 10 11 to 10 13 cm -3 and T e = 2 to 10 eV. A series of 7 large coils produce an axial magnetic field up to 1.3 kGauss. A fractional helix antenna is used to

  4. Modelling three-dimensional-quench cooling for alkaline-earth atoms

    CERN Document Server

    Mehlstaeubler, T E; Douillet, A; Rehbein, N; Rasel, E M; Ertmer, W

    2003-01-01

    Quench cooling is a promising technique to reach ultra-cold temperatures in alkaline-earth atoms by Doppler cooling on ultra-narrow transitions. The principles of quench cooling are derived from an effective two-level system with a linewidth adjustable by the quenching laser. A tunable linewidth reconciles the contradictory requirements of a fast cooling rate and a high velocity selectivity at high and low temperatures, respectively. In this paper, we investigate the efficiency of quench cooling in alkaline-earth systems. We present a one-dimensional analytical description of the quenching process. Cooling and trapping in three dimensions is studied with semi-classical Monte Carlo simulations. Our results for magnesium indicate a loading efficiency of up to 40% of pre-cooled atoms at 2 mK into a QuenchMOT. Final temperatures of 9 mu K and an increase in phase-space density by almost five orders of magnitude are observed in the simulations.

  5. Scientific models red atoms, white lies and black boxes in a yellow book

    CERN Document Server

    Gerlee, Philip

    2016-01-01

    A zebrafish, the hull of a miniature ship, a mathematical equation and a food chain - what do these things have in common? They are examples of models used by scientists to isolate and study particular aspects of the world around us. This book begins by introducing the concept of a scientific model from an intuitive perspective, drawing parallels to mental models and artistic representations. It then recounts the history of modelling from the 16th century up until the present day. The iterative process of model building is described and discussed in the context of complex models with high predictive accuracy versus simpler models that provide more of a conceptual understanding. To illustrate the diversity of opinions within the scientific community, we also present the results of an interview study, in which ten scientists from different disciplines describe their views on modelling and how models feature in their work. Lastly, it includes a number of worked examples that span different modelling approaches a...

  6. Associative ionization between sodium atoms excited by polarized light. Test of a theoretical model by comparison with a variety of experiments. Extension to the case of the potassium

    International Nuclear Information System (INIS)

    This thesis presents a theoretical model of the associative collisional ionization reaction between two sodium atoms, excited by a polarized laser beam. This model combines the multi-channels quantum defect treatment of the molecular autoionization at short internuclear distances and the description of the long range dynamic. This model is compared to many experimental results. It is in agreement with measures of the ion production rate. For the internuclear long range dynamic treatment, the model is limited: results concerning the ionization cross section are not suitable. The model is broadened to the associative ionization study between two potassium atoms where the experimental data are rare. (A.L.B.)

  7. Model calculation of the characteristic mass for convective and diffusive vapor transport in graphite furnace atomic absorption spectrometry

    International Nuclear Information System (INIS)

    A combination of former convective–diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass — m0) 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 m0 values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm3 min−1) of the internal sheath gas during atomization. The theoretical and experimental ratios of m0(mini-flow)-to-m0(stop-flow) were closely similar for each study analyte. Likewise, the calculated m0 data gave a fairly good agreement with the corresponding experimental m0 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 (m0) in a THGA furnace. • Effects of the sample/platform dimension and dosing hole on τ were assessed. • Theoretical m0 of 18 analytes were calculated for stopped & mini furnace gas flows. • Experimental

  8. 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

  9. Ultracold few fermionic atoms in needle-shaped double wells: spin chains and resonating spin clusters from microscopic Hamiltonians emulated via antiferromagnetic Heisenberg and t–J models

    Science.gov (United States)

    Yannouleas, Constantine; Brandt, Benedikt B.; Landman, Uzi

    2016-07-01

    Advances with trapped ultracold atoms intensified interest in simulating complex physical phenomena, including quantum magnetism and transitions from itinerant to non-itinerant behavior. Here we show formation of antiferromagnetic ground states of few ultracold fermionic atoms in single and double well (DW) traps, through microscopic Hamiltonian exact diagonalization for two DW arrangements: (i) two linearly oriented one-dimensional, 1D, wells, and (ii) two coupled parallel wells, forming a trap of two-dimensional, 2D, nature. The spectra and spin-resolved conditional probabilities reveal for both cases, under strong repulsion, atomic spatial localization at extemporaneously created sites, forming quantum molecular magnetic structures with non-itinerant character. These findings usher future theoretical and experimental explorations into the highly correlated behavior of ultracold strongly repelling fermionic atoms in higher dimensions, beyond the fermionization physics that is strictly applicable only in the 1D case. The results for four atoms are well described with finite Heisenberg spin-chain and cluster models. The numerical simulations of three fermionic atoms in symmetric DWs reveal the emergent appearance of coupled resonating 2D Heisenberg clusters, whose emulation requires the use of a t–J-like model, akin to that used in investigations of high T c superconductivity. The highly entangled states discovered in the microscopic and model calculations of controllably detuned, asymmetric, DWs suggest three-cold-atom DW quantum computing qubits.

  10. Energetic Neutral Atom Emissions From Venus: VEX Observations and Theoretical Modeling

    Science.gov (United States)

    Fok, M.-C.; Galli, A.; Tanaka, T.; Moore, T. E.; Wurz, P.; Holmstrom, M.

    2007-01-01

    Venus has almost no intrinsic magnetic field to shield itself from its surrounding environment. The solar wind thus directly interacts with the planetary ionosphere and atmosphere. One of the by-products of this close encounter is the production of energetic neutral atom (ENA) emissions. Theoretical studies have shown that significant amount of ENAs are emanated from the planet. The launch of the Venus Express (VEX) in 2005 provided the first light ever of the Venus ENA emissions. The observed ENA flux level and structure are in pretty good agreement with the theoretical studies. In this paper, we present VEX ENA data and the comparison with numerical simulations. We seek to understand the solar wind interaction with the planet and the impacts on its atmospheres.

  11. Theoretical study of heavy-atom molecules to search for physics beyond the Standard model

    Science.gov (United States)

    Petrov, A. N.; Skripnikov, L. V.; Kudashov, A. D.; Mosyagin, N. S.; Titov, A. V.

    2015-05-01

    The goal of the report is to review our latest studies for heavy-atom diatomics - ThO, RaO, RaF, PbF - which are of practical interest to search the T, P-odd effects. Particular attention is devoted to the H3Δ1 state of ThO. Combination of the spin precession measurement of ThO with the calculated Eeff (ThO) leads to the most rigid limit on eEDM:, |de|Budget No. 0.38.652.2013, RFBR Grant No. 13-02-01406. L.S. is also grateful to the President of RF grant no MK-5877.2014.2.

  12. 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. PMID:26930454

  13. Enhancement of Squeezing in Two-Photon Jaynes-Cummings Model with Atomic Measurement

    Institute of Scientific and Technical Information of China (English)

    YE Sai-Yun

    2006-01-01

    We investigate the squeezing properties of the cavity field in the degenerate two-photon Jaynes-Cummings model. Compared with the one-photon Jaynes-Cummings model, the squeezing is more pronounced in the case of two-photon Jaynes-Cummings model under certain conditions.

  14. Application of cluster-plus-glue-atom model to barrierless Cu–Ni–Ti and Cu–Ni–Ta films

    International Nuclear Information System (INIS)

    To improve the thermal stability of copper and avoid its diffusion into surrounding dielectrics or interfacial reactions with them, the authors applied the cluster-plus-glue-atom model to investigate barrierless Cu–Ni–M (M = Ti or Ta) seed layers. The dissolution of the third element (Ti or Ta) in the Cu lattice with the aid of Ni significantly improved the thermal stability of the Cu seed layer. The appropriate M/Ni (M = Ti or Ta) ratio was selected to obtain a low resistivity: the resistivity was as low as 2.5 μΩ cm for the (Ti1.5/13.5Ni12/13.5)0.3Cu99.7 film and 2.8 μΩ cm for the (Ta1.1/13.1Ni12/13.1)0.4Cu99.6 film after annealing at 500 °C for 1 h. After annealing at 500 °C for 40 h, the two films remained stable without forming a Cu3Si compound. The authors confirmed that the range of applications of the cluster-plus-glue-atom model could be extended. Therefore, a third element M with negative enthalpies of mixing with both Cu and Ni could be selected, under the premise that the mixing enthalpy of M–Ni is more negative than that of M–Cu

  15. Pharmacophore Modeling, Atom based 3D-QSAR and Docking Studies of Chalcone derivatives as Tubulin inhibitors

    Directory of Open Access Journals (Sweden)

    Naresh Kandakatla

    2014-09-01

    Full Text Available Tubulin is attractive target for anticancer drug design and their inhibitors are useful in treatment of various cancers. Pharmacophore and Atom based QSAR studies were carried out for series of Chalcone derivatives. Pharmacophore model was developed using 38 compounds, having pIC50 ranging 4.003 to 6.552. The best Pharmacophoric hypothesis AHHRR.10 (one H-acceptor, two hydrophobic groups, two aromatic rings had survival score of 4.824. Atom based 3D QSAR was built for the best hypothesis with training set of 31 and test set of 7 compounds using PLS factor. The obtained QSAR model has excellent regression coefficient of R2 = 0.954, cross validated correlation coefficient q2 = 0.681, Pearson-R = 0.886 and Fisher ratio F = 136.9. The QSAR results explain electron withdrawing, positive, negative ionic and hydrophobic groups are crucial for tubulin inhibition. The docking studies of these inhibitors on the active site of the beta-tubulin shows crucial hydrogen bond interactions with the Gln11, Asn101, Thr145 amino acids. These findings provide designing of novel compounds with better tubulin inhibitory potential.

  16. Improving Atomic Force Microscopy Imaging by a Direct Inverse Asymmetric PI Hysteresis Model

    Directory of Open Access Journals (Sweden)

    Dong Wang

    2015-02-01

    Full Text Available A modified Prandtl–Ishlinskii (PI model, referred to as a direct inverse asymmetric PI (DIAPI model in this paper, was implemented to reduce the displacement error between a predicted model and the actual trajectory of a piezoelectric actuator which is commonly found in AFM systems. Due to the nonlinearity of the piezoelectric actuator, the standard symmetric PI model cannot precisely describe the asymmetric motion of the actuator. In order to improve the accuracy of AFM scans, two series of slope parameters were introduced in the PI model to describe both the voltage-increase-loop (trace and voltage-decrease-loop (retrace. A feedforward controller based on the DIAPI model was implemented to compensate hysteresis. Performance of the DIAPI model and the feedforward controller were validated by scanning micro-lenses and standard silicon grating using a custom-built AFM.

  17. Universal bosonic tetramers of dimer-atom-atom structure

    OpenAIRE

    Deltuva, A.

    2012-01-01

    Unstable four-boson states having an approximate dimer-atom-atom structure are studied using momentum-space integral equations for the four-particle transition operators. For a given Efimov trimer the universal properties of the lowest associated tetramer are determined. The impact of this tetramer on the atom-trimer and dimer-dimer collisions is analyzed. The reliability of the three-body dimer-atom-atom model is studied.

  18. Fingering convection induced by atomic diffusion in stars: 3D numerical computations and applications to stellar models

    CERN Document Server

    Zemskova, Varvara; Deal, Morgan; Vauclair, Sylvie

    2014-01-01

    Iron-rich layers are known to form in the stellar subsurface through a combination of gravitational settling and radiative levitation. Their presence, nature and detailed structure can affect the excitation process of various stellar pulsation modes, and must therefore be modeled carefully in order to better interpret Kepler asteroseismic data. In this paper, we study the interplay between atomic diffusion and fingering convection in A-type stars, and its role in the establishment and evolution of iron accumulation layers. To do so, we use a combination of three-dimensional idealized numerical simulations of fingering convection, and one-dimensional realistic stellar models. Using the three-dimensional simulations, we first validate the mixing prescription for fingering convection recently proposed by Brown et al. (2013), and identify what system parameters (total mass of iron, iron diffusivity, thermal diffusivity, etc.) play a role in the overall evolution of the layer. We then implement the Brown et al. (2...

  19. Three-body recombination of two-component cold atomic gases into deep dimers in an optical model

    DEFF Research Database (Denmark)

    Mikkelsen, Mathias; Jensen, A. S.; Fedorov, D. V.; Zinner, Nikolaj Thomas

    2015-01-01

    We consider three-body recombination into deep dimers in a mass-imbalanced two-component atomic gas. We use an optical model where a phenomenological imaginary potential is added to the lowest adiabatic hyper-spherical potential. The consequent imaginary part of the energy eigenvalue corresponds to...... the decay rate or recombination probability of the three-body system. The method is formulated in details and the relevant qualitative features are discussed as functions of scattering lengths and masses. We use zero-range model in analyses of recent recombination data. The dominating scattering...... length is usually related to the non-equal two-body systems. We account for temperature smearing which tends to wipe out the higher-lying Efimov peaks. The range and the strength of the imaginary potential determine positions and shapes of the Efimov peaks as well as the absolute value of the...

  20. Single electron ionization of multishell atoms: dynamic screening and post–prior discrepancies in the CDW-EIS model

    International Nuclear Information System (INIS)

    A complete formulation of the post-version of the continuum distorted wave-eikonal initial state (CDW-EIS) model is used to investigate single ionization of multishell atoms by fast bare proton beams. The influence of the non-ionized electrons on the dynamic evolution is studied for each of the different shells of the targets. Its inclusion was made by means of the parametric Green–Sellin–Zachor potential. In this way, it is shown that discrepancies between the prior- and post-versions of the CDW-EIS model are avoided for any nl states of the systems studied here. The present analysis is supported by comparisons with existing experimental electron emission spectra. (paper)

  1. A theoretical model on the formation mechanism and kinetics of highly toxic air pollutants from halogenated formaldehydes reacted with halogen atoms

    Directory of Open Access Journals (Sweden)

    Y. M. Ji

    2013-07-01

    Full Text Available The atmospheric reactions of halogenated formaldehydes with halogen atoms were investigated by high-accuracy molecular orbital calculation. Studies showed that halogen atoms could easily abstract hydrogen atom from halogenated formaldehydes to form halogenated formyl radical and hydrogen halide (HX. In specific areas with high concentration of halogen atoms, such as the marine boundary layer (MBL, halogenated formyl radical was easily to react with halogen atoms and finally transformed into HX and CO2 in the presence of water; otherwise, this radical was degraded to CO2, halogen gas, and halogenated oxide. By using the canonical variational transition state theory, the kinetics calculations were performed within a wide atmospheric temperature range of 200–368 K, and theoretical values agreed well with the available experimental data. Under atmospheric conditions, the rate constants decreased as altitude increased, and especially the rate constants of halogen atoms reaction with FCHO quickly reduced. Although the reactions of halogenated formaldehydes with F atoms were more easily occurred than did those with Cl and Br atoms, the two latter reactions were still important atmospheric degradation process, especially in the MBL. The modified Arrhenius formulas of rate constants within the atmospheric temperature range were fitted, which helped to understand the established atmospheric model and estimate the contribution of title reactions to atmospheric chemistry pollution.

  2. All-Atom Structural Models of the Transmembrane Domains of Insulin and Type 1 Insulin-Like Growth Factor Receptors

    Science.gov (United States)

    Mohammadiarani, Hossein; Vashisth, Harish

    2016-01-01

    The receptor tyrosine kinase superfamily comprises many cell-surface receptors including the insulin receptor (IR) and type 1 insulin-like growth factor receptor (IGF1R) that are constitutively homodimeric transmembrane glycoproteins. Therefore, these receptors require ligand-triggered domain rearrangements rather than receptor dimerization for activation. Specifically, binding of peptide ligands to receptor ectodomains transduces signals across the transmembrane domains for trans-autophosphorylation in cytoplasmic kinase domains. The molecular details of these processes are poorly understood in part due to the absence of structures of full-length receptors. Using MD simulations and enhanced conformational sampling algorithms, we present all-atom structural models of peptides containing 51 residues from the transmembrane and juxtamembrane regions of IR and IGF1R. In our models, the transmembrane regions of both receptors adopt helical conformations with kinks at Pro961 (IR) and Pro941 (IGF1R), but the C-terminal residues corresponding to the juxtamembrane region of each receptor adopt unfolded and flexible conformations in IR as opposed to a helix in IGF1R. We also observe that the N-terminal residues in IR form a kinked-helix sitting at the membrane–solvent interface, while homologous residues in IGF1R are unfolded and flexible. These conformational differences result in a larger tilt-angle of the membrane-embedded helix in IGF1R in comparison to IR to compensate for interactions with water molecules at the membrane–solvent interfaces. Our metastable/stable states for the transmembrane domain of IR, observed in a lipid bilayer, are consistent with a known NMR structure of this domain determined in detergent micelles, and similar states in IGF1R are consistent with a previously reported model of the dimerized transmembrane domains of IGF1R. Our all-atom structural models suggest potentially unique structural organization of kinase domains in each receptor. PMID

  3. Preparation of Inoculants Used in Superalloy and Analysis of the Atomic Matching Models

    Institute of Scientific and Technical Information of China (English)

    Fu Wang; Jun Zhang; Taiwen Huang; Lin Liu; Hengzhi Fu

    2013-01-01

    The mechanisms of grain refinement were investigated on two kinds of grain refiners used in Ni-Fe based superalloys and complete atomic matching modes were constructed in this study.It is found that there are at least three matching crystal planes having the small lattice disregistry between the refiner and the nucleated phase,which can lead to grain refinement of γ matrix.The results indicate that the (0001),(01-10) planes of CrFeNb have a fine crystallographic matching relationship with the (111),(110) planes of γ matrix.The disregistry of (0001)CrFeNb//(111)γ' (01-10)CrFeNb//(111)γ and (01-10)CrFeNb//(110)γ is 3.34%,6.60% and 5.90%,respectively.The (0001),(01-10) planes of Co3FeNb2 and (111),(110) planes of γ matrix also have this relationship.The disregistry of (0001)Co3FeNb2//(111)γ' (0001)Co3FeNb2//(110)γ' (01-10)Co3FeNb2//(111)γ and (01-10)Co3FeNb2//(110)γ is 4.45%,9.35%,8.38% and 6.12%,respectively.

  4. Atomic Bomb Survivors Life-Span Study: Insufficient Statistical Power to Select Radiation Carcinogenesis Model.

    Science.gov (United States)

    Socol, Yehoshua; Dobrzyński, Ludwik

    2015-01-01

    The atomic bomb survivors life-span study (LSS) is often claimed to support the linear no-threshold hypothesis (LNTH) of radiation carcinogenesis. This paper shows that this claim is baseless. The LSS data are equally or better described by an s-shaped dependence on radiation exposure with a threshold of about 0.3 Sievert (Sv) and saturation level at about 1.5 Sv. A Monte-Carlo simulation of possible LSS outcomes demonstrates that, given the weak statistical power, LSS cannot provide support for LNTH. Even if the LNTH is used at low dose and dose rates, its estimation of excess cancer mortality should be communicated as 2.5% per Sv, i.e., an increase of cancer mortality from about 20% spontaneous mortality to about 22.5% per Sv, which is about half of the usually cited value. The impact of the "neutron discrepancy problem" - the apparent difference between the calculated and measured values of neutron flux in Hiroshima - was studied and found to be marginal. Major revision of the radiation risk assessment paradigm is required. PMID:26673526

  5. Three-body scattering hypervolume for ultracold atoms with a model two-body potential

    Science.gov (United States)

    Zhu, Shangguo; Tan, Shina

    2015-05-01

    It has been known that the three-boson low energy effective interaction influences the dynamic and the static properties of many bosons, including the ground state energies of dilute Bose-Einstein condensates. The three-body scattering hypervolume, which is a three-body analogue of the two-body scattering length, characterizes this effective interaction. Surprisingly, knowledge of this fundamental quantity has still been lacking, except for hard sphere bosons and bosons with large scattering length. For bosons with a soft-ball potential--the repulsive Gaussian potential, we determine the scattering hypervolume by solving the three-body Schrödinger equation numerically, and matching the solution with the asymptotic expansions for the wave function at large hyperradii. Our analyses of the three-body scattering hypervolume can be extended to the long-range Van der Waals potential. They will be necessary in the precise understanding of the energetics and dynamics of three, more, or many ultracold bosonic atoms.

  6. An Introduction to the Interacting Boson Model of the Atomic Nucleus, Part I

    CERN Document Server

    Pfeifer, Walter

    2002-01-01

    This work introduces to the Interacting Boson Model, which was created in 1974 by F. Iachello and A. Arima and then extend by numerous papers. Many-body configurations with s- and d-boson states are described and creation- and annihilation-operators for bosons are introduced. States with defined angular momentum are dealt with and the Hamilton operator of the IBM1-model is expressed in terms of Casimir operators. Level energies and electromagnetic transition probabilities are compared with measured data. A short introduction to Lie algebras and their application to the IBM1-model are given. In the IBM2-model protons and neutrons are treated separately and in IBFM single nucleons are added to the boson model. Comparison with experimental results.

  7. An Introduction to the Interacting Boson Model of the Atomic Nucleus. Part II

    CERN Document Server

    Pfeifer, Walter

    2002-01-01

    This work introduces to the Interacting Boson Model, which was created in 1974 by F. Iachello and A. Arima and then extended by numerous papers. Many-body configurations with s- and d-boson states are described and creation- and annihilation-operators for bosons are introduced. States with defined angular momentum are dealt with and the Hamilton operator of the IBM1-model is expressed in terms of Casimir operators. Level energies and electromagnetic transition probabilities are compared with measured data. A short introduction to Lie algebras and their application to the IBM1-model are given. In the IBM2-model protons and neutrons are treated separately and in IBFM single nucleons are added to the boson model. Comparison with experimental results.

  8. Low Energy Atomic Models Suggesting a Pilus Structure that could Account for Electrical Conductivity of Geobacter sulfurreducens Pili.

    Science.gov (United States)

    Xiao, Ke; Malvankar, Nikhil S; Shu, Chuanjun; Martz, Eric; Lovley, Derek R; Sun, Xiao

    2016-01-01

    The metallic-like electrical conductivity of Geobacter sulfurreducens pili has been documented with multiple lines of experimental evidence, but there is only a rudimentary understanding of the structural features which contribute to this novel mode of biological electron transport. In order to determine if it was feasible for the pilin monomers of G. sulfurreducens to assemble into a conductive filament, theoretical energy-minimized models of Geobacter pili were constructed with a previously described approach, in which pilin monomers are assembled using randomized structural parameters and distance constraints. The lowest energy models from a specific group of predicted structures lacked a central channel, in contrast to previously existing pili models. In half of the no-channel models the three N-terminal aromatic residues of the pilin monomer are arranged in a potentially electrically conductive geometry, sufficiently close to account for the experimentally observed metallic like conductivity of the pili that has been attributed to overlapping pi-pi orbitals of aromatic amino acids. These atomic resolution models capable of explaining the observed conductive properties of Geobacter pili are a valuable tool to guide further investigation of the metallic-like conductivity of the pili, their role in biogeochemical cycling, and applications in bioenergy and bioelectronics. PMID:27001169

  9. Low Energy Atomic Models Suggesting a Pilus Structure that could Account for Electrical Conductivity of Geobacter sulfurreducens Pili

    Science.gov (United States)

    Xiao, Ke; Malvankar, Nikhil S.; Shu, Chuanjun; Martz, Eric; Lovley, Derek R.; Sun, Xiao

    2016-01-01

    The metallic-like electrical conductivity of Geobacter sulfurreducens pili has been documented with multiple lines of experimental evidence, but there is only a rudimentary understanding of the structural features which contribute to this novel mode of biological electron transport. In order to determine if it was feasible for the pilin monomers of G. sulfurreducens to assemble into a conductive filament, theoretical energy-minimized models of Geobacter pili were constructed with a previously described approach, in which pilin monomers are assembled using randomized structural parameters and distance constraints. The lowest energy models from a specific group of predicted structures lacked a central channel, in contrast to previously existing pili models. In half of the no-channel models the three N-terminal aromatic residues of the pilin monomer are arranged in a potentially electrically conductive geometry, sufficiently close to account for the experimentally observed metallic like conductivity of the pili that has been attributed to overlapping pi-pi orbitals of aromatic amino acids. These atomic resolution models capable of explaining the observed conductive properties of Geobacter pili are a valuable tool to guide further investigation of the metallic-like conductivity of the pili, their role in biogeochemical cycling, and applications in bioenergy and bioelectronics. PMID:27001169

  10. Atomic energy

    CERN Multimedia

    1996-01-01

    Interviews following the 1991 co-operation Agreement between the Department of Atomic Energy (DAE) of the Government of India and the European Organization for Nuclear Research (CERN) concerning the participation in the Large Hadron Collider Project (LHC) . With Chidambaram, R, Chairman, Atomic Energy Commission and Secretary, Department of Atomic Energy, Department of Atomic Energy (DAE) of the Government of India and Professor Llewellyn-Smith, Christopher H, Director-General, CERN.

  11. Atom chips

    CERN Document Server

    Reichel, Jakob

    2010-01-01

    This book provides a stimulating and multifaceted picture of a rapidly developing field. The first part reviews fundamentals of atom chip research in tutorial style, while subsequent parts focus on the topics of atom-surface interaction, coherence on atom chips, and possible future directions of atom chip research. The articles are written by leading researchers in the field in their characteristic and individual styles.

  12. Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

    International Nuclear Information System (INIS)

    We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (∼0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential

  13. HERschel Observations of Edge-on Spirals (HEROES). II: Tilted-ring modelling of the atomic gas disks

    CERN Document Server

    Allaert, F; Baes, M; De Geyter, G; Hughes, T M; Lewis, F; Bianchi, S; De Looze, I; Fritz, J; Holwerda, B W; Verstappen, J; Viaene, S

    2015-01-01

    Context. Edge-on galaxies can offer important insights in galaxy evolution as they are the only systems where the distribution of the different components can be studied both radially and vertically. The HEROES project was designed to investigate the interplay between the gas, dust, stars and dark matter (DM) in a sample of 7 massive edge-on spiral galaxies. Aims. In this second HEROES paper we present an analysis of the atomic gas content of 6 out of 7 galaxies in our sample. The remaining galaxy was recently analysed according to the same strategy. The primary aim of this work is to constrain the surface density distribution, the rotation curve and the geometry of the gas disks in a homogeneous way. In addition we identify peculiar features and signs of recent interactions. Methods. We construct detailed tilted-ring models of the atomic gas disks based on new GMRT 21-cm observations of NGC 973 and UGC 4277 and re-reduced archival HI data of NGC 5907, NGC 5529, IC 2531 and NGC 4217. Potential degeneracies be...

  14. Modelling Nucleic Acid Structure and Flexibility: From Atomic to Mesoscopic Scale

    Czech Academy of Sciences Publication Activity Database

    Lankaš, Filip

    Vol. 2. Cambridge : Royal Society of Chemistry, 2012 - (Schlick, T.), s. 3-32 ISBN 978-1-84973-505-6 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : DNA * multiscale modelling * coarse-grained models * molecular dynamics simulations * mechanical properties Subject RIV: CF - Physical ; Theoretical Chemistry http://pubs.rsc.org/en/content/chapter/bk9781849734622-00001/978-1-84973-462-2

  15. Atomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling

    OpenAIRE

    Makeev Vsevolod J; Rakhmanov Sergei V

    2007-01-01

    Abstract Background Accurate description of protein interaction with aqueous solvent is crucial for modeling of protein folding, protein-protein interaction, and drug design. Efforts to build a working description of solvation, both by continuous models and by molecular dynamics, yield controversial results. Specifically constructed knowledge-based potentials appear to be promising for accounting for the solvation at the molecular level, yet have not been used for this purpose. Results We dev...

  16. Spectroscopic atom symbolism

    International Nuclear Information System (INIS)

    Quantum numbers are introduced of the individual electrons of a multi-electron atom as are the concepts of electron configuration and configuration state diagram. An atom is described in Russell-Saunders approximation using the vector model concept. Overall quantum numbers are introduced for the electron shell and their relationships are discussed to the quantum numbers of the individual shell electrons. (author)

  17. 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.

  18. 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

  19. Atomic polarizabilities

    International Nuclear Information System (INIS)

    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

  20. Atom interferometry

    International Nuclear Information System (INIS)

    We will first present a development of the fundamental principles of atom interferometers. Next we will discuss a few of the various methods now available to split and recombine atomic De Broglie waves, with special emphasis on atom interferometers based on optical pulses. We will also be particularly concerned with high precision interferometers with long measurement times such those made with atomic fountains. The application of atom interferometry to the measurement of the acceleration due to gravity will be detailed. We will also develop the atom interferometry based on adiabatic transfer and we will apply it to the measurement of the photon recoil in the case of the Doppler shift of an atomic resonance caused by the momentum recoil from an absorbed photon. Finally the outlook of future developments will be given. (A.C.)

  1. Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

    International Nuclear Information System (INIS)

    In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

  2. Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

    International Nuclear Information System (INIS)

    We focus here on the assessment of the description of interatomic interactions in uranium dioxide using, on the one hand, electronic structure methods, in particular in the Density Functional Theory (DFT) framework, and on the other hand, empirical potential methods. These two types of methods are complementary, the former enabling results to be obtained from a minimal amount of input data and further insight into the electronic and magnetic properties to be achieved, while the latter are irreplaceable for studies where a large number of atoms need to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed on to higher scale models. For this exercise, we limit ourselves to uranium dioxide (UO2) because of the extensive amount of studies available on this system. (authors)

  3. Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Marbach, Johannes

    2012-09-20

    In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

  4. Non-axial deformability of rotating atomic nuclei in the two-phase model

    International Nuclear Information System (INIS)

    Basing on the generator-coordinate method a model is constructed representing a nucleus as a three-axis rotator having the coupled normal and superconducting phases. A variant of the model is calculated with phenomenological parameters for 156Er and 166Er. A considerable non-axial deformation appears in the 166Er transient nucleus for the states with angular momenta 0 < I < Isub(cr), where Isub(cr) is the value of the angular momentum at which the superconducting phase disappears. Effects resulting from difference in the nucleon momentum distributions in the two phases are considered

  5. Modelling the impact of noctilucent cloud formation on atomic oxygen and other minor constituents of the summer mesosphere

    Directory of Open Access Journals (Sweden)

    B. J. Murray

    2005-01-01

    Full Text Available The formation, evolution and eventual sublimation of noctilucent clouds (NLC may have a significant effect on the odd oxygen and hydrogen chemistry of the high latitude summer mesosphere. Three mechanisms are considered here: the direct uptake of atomic oxygen on the surface of the ice particles; the redistribution of water vapour, which changes the photochemical source of odd hydrogen species; and the direct photolysis of the ice particles themselves to produce odd hydrogen species in the gas phase. A 1-D photochemical model is employed to investigate the potential importance of these mechanisms. This shows, using the recently measured uptake coefficients of O on ice, that the heterogeneous removal of O on the surface of the cloud particles is too slow by at least a factor of 5x103 to compete with gas-phase O chemistry. The second and third mechanisms involve the solar Lyman-α photolysis of H2O in the gas and solid phase, respectively. During twilight, Lyman-α radiation is severely attenuated and these mechanisms are insignificant. In contrast, when the upper mesosphere is fully illuminated there is a dramatic impact on the O profile, with depletion of O at the base of the cloud layer of close to an order of magnitude. A correspondingly large depletion in O3 is also predicted, while H, OH, HO2 and H2O2 are found to be enhanced by factors of 3-5. In fact, rocket-borne mass spectrometer measurements during summer have revealed local H2O2 enhancements in the region of the clouds. Rocket-borne measurements of atomic O and O3 profiles in the presence of mesospheric clouds in the daytime are highly desirable to test the predictions of this model and our understanding of the genesis of mesospheric clouds.

  6. Algebraic tools for dealing with the atomic shell model. I. Wavefunctions and integrals for hydrogen-like ions

    Science.gov (United States)

    Surzhykov, Andrey; Koval, Peter; Fritzsche, Stephan

    2005-01-01

    Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in the design of semiconductor devices. Therefore, the analytical as well as numerical solutions of the hydrogen-like ions are frequently required both, for analyzing experimental data and for carrying out quite advanced theoretical studies. In order to support a fast and consistent access to these (Coulomb-field) solutions, here we present the DIRAC program which has been developed originally for studying the properties and dynamical behavior of the (hydrogen-like) ions. In the present version, a set of MAPLE procedures is provided for the Coulomb wave and Green's functions by applying the (wave) equations from both, the nonrelativistic and relativistic theory. Apart from the interactive access to these functions, moreover, a number of radial integrals are also implemented in the DIRAC program which may help the user to construct transition amplitudes and cross sections as they occur frequently in the theory of ion-atom and ion-photon collisions. Program summaryTitle of program:DIRAC Catalogue number: ADUQ Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUQ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: None Computer for which the program is designed and has been tested: All computers with a license of the computer algebra package MAPLE [1] Program language used: Maple 8 and 9 No. of lines in distributed program, including test data, etc.:2186 No. of bytes in distributed program, including test data, etc.: 162 591 Distribution format: tar gzip file CPC Program Library subprograms required: None Nature of the physical problem: Analytical solutions of the hydrogen atom are widely used in very different fields of physics [2,3]. Despite of the rather simple structure

  7. 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

  8. Multi-Scale Modeling of Post-Perovskite Deformation Processes: From Atomic Scale to Polycrystal Plasticity

    Science.gov (United States)

    Carrez, P.; Cordier, P.; Ferre, D.; Mainprice, D.; Tommasi, A.

    2007-12-01

    The D" layer that extends up to several hundred kilometers at the transition between the silicate mantle and the metallic core is an essential feature of the mantle's convecting system. This layer is known to display a strong and heterogeneous seismic anisotropy. At the same time, seismic velocities change laterally, indicating large thermal and chemical variation. It is generally accepted that D" is essentially composed of (Mg,Fe)SiO3, which can be found in the Perovskite (Pv) structure or in the post perovskite (PPv) structure depending on the temperature of the region of interest. The interpretation of the origin of the anisotropy of D" is still in debate. Essentially, two propositions appear: strain-induced Crystal Preferred Orientation (CPO) of mineral (MgSiO3 PPv or (Mg,Fe)O2) and/or shape preferred orientation (SPO) of inclusions. With the last assumption, to produce azimuthal anisotropy, inclusions have to be inclined or strain-induced CPO has to be invoked. To explore the contribution of CPO due to plastic flow of PPv to seismic anisotropy in the D" layer, we use a multi- scale modeling approach that couple atomistic/continuum models of dislocations at D" pressures to polycrystal plasticity simulations (using a viscoplastic self-consistent (VPSC) model). Indeed to model the development of CPO, we need to determine a fundamental parameter that controls the activity of a dislocation glide system: the critical resolved shear stress (CRSS). Nowadays, dislocation core properties can be calculated from first principles calculation through the Peierls- Nabarro model using the generalized stacking faults approach. Dislocation properties such as planar core spreading and Peierls stresses are thus modeled under a pressure of 120 GPa for 10 potential glide systems of the PPv structure. As lattice friction is commonly considered as the major factor in plastic deformation of minerals, we have then chosen to take the CRSS proportional to the Peierls stresses for

  9. New method of evaluation for interatomic interaction potential in LEIS with large-angle scattering using the two-atom scattering model

    Science.gov (United States)

    Takeuchi, Wataru; Matsuda, Naoki

    2008-03-01

    The interaction potential between an incident ion and a target atom in impact-collision ion scattering spectroscopy (ICISS), which is a specialization of low energy ion scattering (LEIS) and its variants, i.e. ICISS with detection of neutrals (NICISS), coaxial ICISS (CAICISS) and impact-collision atom scattering spectroscopy with detection of neutrals (NICASS), has been evaluated by the new method using the dependence of the total scattering angle on the impact parameter for the first collision in the numerical calculations based on the two-atom scattering model (TWASM). From the comparison of determined values of scaling factor for the Firsov screening length by three-dimensional computer simulations with calculated ones by TWASM, it became obviously that the interatomic potentials for the various combinations of an incident ion and a target atom in LEIS are suitably given by the Moliere potential with the reduced Firsov screening length employing the scaling factor obtained in TWASM calculations.

  10. Constitution and model. The quantum theory of Bohr and imagining the atom

    CERN Document Server

    Hon, Giora

    2014-01-01

    The quantum theory of Bohr has roots in the theories of Rutherford and J. J. Thomson on the one hand, and that of Nicholson on the other. We note that Bohr neither presented the theories of Rutherford and Thomson faithfully, nor did he refer to the theory of Nicholson in its own terms. The contrasting attitudes towards these antecedent theories is telling and reveals the philosophical disposition of Bohr. We argue that Bohr intentionally avoided the concept of model as inappropriate for describing his proposed theory. Bohr had no problem in referring to the works of others as 'models', thus separating his theory from previous theories. He was interested in uncovering 'a little piece of reality'.

  11. Atomic data for a five-configuration model of Fe XIV

    Science.gov (United States)

    Bhatia, A. K.; Kastner, S. O.

    1993-01-01

    Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

  12. Modeling radiation effects at the atomic scale with artificial neural network based kinetic Monte Carlo

    International Nuclear Information System (INIS)

    We briefly present our atomistic kinetic Monte Carlo approach to model the diffusion of point-defects in Fe-based alloys, and therefore to simulate diffusion induced mass transport and subsequent nano-structural and microchemical changes. This methodology has been hitherto successfully applied to the simulation of thermal annealing experiments. We here present our achievements in the generalization of this method to the simulation of neutron irradiation damage. (authors)

  13. Quantum-Atomic-Continuum-Coupled Model for Mechanical Behaviors in Micro-nano Simulations

    OpenAIRE

    Han, Tiansi; Cui, JunZhi

    2014-01-01

    For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not needed since the non-local mechanical effects and the constitutive relations are naturally involved by first principle density functional calculations. In order to identify and calculate the mechanical quantities at different scales, some necessary assumptio...

  14. Constitution and model. The quantum theory of Bohr and imagining the atom

    OpenAIRE

    Hon, Giora; Goldstein, Bernard R.

    2014-01-01

    The quantum theory of Bohr has roots in the theories of Rutherford and J. J. Thomson on the one hand, and that of Nicholson on the other. We note that Bohr neither presented the theories of Rutherford and Thomson faithfully, nor did he refer to the theory of Nicholson in its own terms. The contrasting attitudes towards these antecedent theories is telling and reveals the philosophical disposition of Bohr. We argue that Bohr intentionally avoided the concept of model as inappropriate for descr...

  15. 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...

  16. Modelling water vapour permeability through atomic layer deposition coated photovoltaic barrier defects

    Energy Technology Data Exchange (ETDEWEB)

    Elrawemi, Mohamed, E-mail: Mohamed.elrawemi@hud.ac.uk [EPSRC Centre for Innovative Manufacturing in Advanced Metrology, School of Computing and Engineering, University of Huddersfield, Huddersfield (United Kingdom); Blunt, Liam; Fleming, Leigh [EPSRC Centre for Innovative Manufacturing in Advanced Metrology, School of Computing and Engineering, University of Huddersfield, Huddersfield (United Kingdom); Bird, David, E-mail: David.Bird@uk-cpi.com [Centre for Process Innovation Limited, Sedgefield, County Durham (United Kingdom); Robbins, David [Centre for Process Innovation Limited, Sedgefield, County Durham (United Kingdom); Sweeney, Francis [EPSRC Centre for Innovative Manufacturing in Advanced Metrology, School of Computing and Engineering, University of Huddersfield, Huddersfield (United Kingdom)

    2014-11-03

    Transparent barrier films such as Al{sub 2}O{sub 3} used for prevention of oxygen and/or water vapour permeation are the subject of increasing research interest when used for the encapsulation of flexible photovoltaic modules. However, the existence of micro-scale defects in the barrier surface topography has been shown to have the potential to facilitate water vapour ingress, thereby reducing cell efficiency and causing internal electrical shorts. Previous work has shown that small defects (≤ 3 μm lateral dimension) were less significant in determining water vapour ingress. In contrast, larger defects (≥ 3 μm lateral dimension) seem to be more detrimental to the barrier functionality. Experimental results based on surface topography segmentation analysis and a model presented in this paper will be used to test the hypothesis that the major contributing defects to water vapour transmission rate are small numbers of large defects. The model highlighted in this study has the potential to be used for gaining a better understanding of photovoltaic module efficiency and performance. - Highlights: • A model of water vapour permeation through barrier defects is presented. • The effect of the defects on the water vapour permeability is investigated. • Defect density correlates with water vapour permeability. • Large defects may dominate the permeation properties of the barrier film.

  17. Atomic mixing and surface erosion model applied to poly (ethylene terephthalate)-PET-films treated with low energy ions

    International Nuclear Information System (INIS)

    Previous studies have shown that the atomic mixing and surface erosion model, proposed by Collins et al., can be applied for PET films treated with 300 eV oxygen ions only at fluencies corresponding to an etching process in the stationary regime. The aim of this paper is to verify the reliability of Collins model for PET films treated with other doses of low energy oxygen ions (100 eV and 500 eV, respectively). Commercially PET Terom Iasi films, biaxially drawn, were concomitantly exposed to the action of positive ion beam delivered by a Kaufmann ion source and dilute target plasma. The density of the source plasma was within the range 108 - 109 cm-3 and the density of the target plasma was 106 cm-3. Electron temperature was 3 eV and ion temperature about 0.25 eV, for both plasmas. Statistical results confirm the mechanism of etching regime previously proposed and show that this model can be applied to PET treated with low energy oxygen ions, both in stationary and reimplantation regime. Results can be resumed as follows: The current caused by carbon ions decreases directly proportional with increasing depth for all doses and fluences of the ion beam. Also the total current increases with increasing depth . The surface current, caused by recession, can be lower or higher than the total current, depending on dose and fluency. (authors)

  18. The blue-edge problem of the V1093 Her instability strip revisited using evolutionary models with atomic diffusion

    CERN Document Server

    Bloemen, S; Aerts, C; Dupret, M A; Østensen, R H; Degroote, P; Müller-Ringat, E; Rauch, T

    2014-01-01

    We have computed a new grid of evolutionary subdwarf B star (sdB) models from the start of central He burning, taking into account atomic diffusion due to radiative levitation, gravitational settling, concentration diffusion, and thermal diffusion. We have computed the non-adiabatic pulsation properties of the models and present the predicted p-mode and g-mode instability strips. In previous studies of the sdB instability strips, artificial abundance enhancements of Fe and Ni were introduced in the pulsation driving layers. In our models, the abundance enhancements of Fe and Ni occur naturally, eradicating the need to use artificial enhancements. We find that the abundance increases of Fe and Ni were previously underestimated and show that the instability strip predicted by our simulations solves the so-called blue edge problem of the subdwarf B star g-mode instability strip. The hottest known g-mode pulsator, KIC 10139564, now resides well within the instability strip {even when only modes with low spherical...

  19. The Atomic Dating Game.

    Science.gov (United States)

    Cummo, Evelyn; Matthews, Catherine E.

    2002-01-01

    Presents an activity designed to provide students with opportunities to practice drawing atomic models and discover the logical pairings of whole families on the periodic table. Follows the format of a television game show. (DDR)

  20. Modeling Primary Atomization of Liquid Fuels using a Multiphase DNS/LES Approach

    Energy Technology Data Exchange (ETDEWEB)

    Arienti, Marco [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Oefelein, Joe [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Doisneau, Francois [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2016-08-01

    As part of a Laboratory Directed Research and Development project, we are developing a modeling-and-simulation capability to study fuel direct injection in automotive engines. Predicting mixing and combustion at realistic conditions remains a challenging objective of energy science. And it is a research priority in Sandia’s mission-critical area of energy security, being also relevant to many flows in defense and climate. High-performance computing applied to this non-linear multi-scale problem is key to engine calculations with increased scientific reliability.

  1. Mass Predictions of Atomic Nuclei in the Infinite Nuclear Matter Model

    CERN Document Server

    Nayak, R C

    2012-01-01

    We present here the mass excesses, binding energies, one- and two- neutron, one and two- proton and \\alpha-particle separation energies of 6727 nuclei in the ranges 4 \\leq Z \\leq 120 and 8 \\leq A \\leq 303 calculated in the infinite nuclear matter model. Compared to our predictions of 1999 mass table, the present ones are obtained using larger data base of 2003 mass table of Wapstra and Audi and resorting to higher accuracy in the solutions of the \\eta-differential equations of the INM model. The local energy \\eta's supposed to carry signature of the characteristic properties of nuclei are found to possess the predictive capability. In fact \\eta-systematics reveal new magic numbers in the drip-line regions giving rise to new islands of stability supported by relativistic mean field theoretic calculations. This is a manifestation of a new phenomenon where shell-effect overcomes the instability due to repulsive components of the nucleon-nucleon force broadening the stability peninsula. The two-neutron separation...

  2. Hybrid-PIC Modeling of the Transport of Atomic Boron in a Hall Thruster

    Science.gov (United States)

    Smith, Brandon D.; Boyd, Iaian D.; Kamhawi, Hani

    2015-01-01

    Computational analysis of the transport of boron eroded from the walls of a Hall thruster is performed by implementing sputter yields of hexagonal boron nitride and velocity distribution functions of boron within the hybrid-PIC model HPHall. The model is applied to simulate NASA's HiVHAc Hall thruster at a discharge voltage of 500V and discharge powers of 1-3 kW. The number densities of ground- and 4P-state boron are computed. The density of ground-state boron is shown to be a factor of about 30 less than the plasma density. The density of the excited state is shown to be about three orders of magnitude less than that of the ground state, indicating that electron impact excitation does not significantly affect the density of ground-state boron in the discharge channel or near-field plume of a Hall thruster. Comparing the rates of excitation and ionization suggests that ionization has a greater influence on the density of ground-state boron, but is still negligible. The ground-state boron density is then integrated and compared to cavity ring-down spectroscopy (CRDS) measurements for each operating point. The simulation results show good agreement with the measurements for all operating points and provide evidence in support of CRDS as a tool for measuring Hall thruster erosion in situ.

  3. Physicists' approach to studying socio-economic inequalities: Can humans be modelled as atoms?

    CERN Document Server

    Sharma, Kiran

    2016-01-01

    A brief overview of the models and data analyses of income, wealth, consumption distributions by the physicists, are presented here. It has been found empirically that the distributions of income and wealth possess fairly robust features, like the bulk of both the income and wealth distributions seem to reasonably fit both the log-normal and Gamma distributions, while the tail of the distribution fits well to a power law (as first observed by sociologist Pareto). We also present our recent studies of the unit-level expenditure on consumption across multiple countries and multiple years, where it was found that there exist invariant features of consumption distribution: the bulk is log-normally distributed, followed by a power law tail at the limit. The mechanisms leading to such inequalities and invariant features for the distributions of socio-economic variables are not well-understood. We also present some simple models from physics and demonstrate how they can be used to explain some of these findings and ...

  4. EINSTEIN, SCHROEDINGER, AND ATOM

    Directory of Open Access Journals (Sweden)

    Trunev A. P.

    2014-03-01

    Full Text Available In this paper, we consider gravitation theory in multidimensional space. The model of the metric satisfying the basic requirements of quantum theory is proposed. It is shown that gravitational waves are described by the Liouville equation and the Schrodinger equation as well. The solutions of the Einstein equations describing the stationary states of arbitrary quantum and classical systems with central symmetry have been obtained. Einstein’s atom model has been developed, and proved that atoms and atomic nuclei can be represented as standing gravitational waves

  5. The CHIANTI atomic database

    CERN Document Server

    Young, Peter R; Landi, Enrico; Del Zanna, Giulio; Mason, Helen

    2015-01-01

    The CHIANTI atomic database was first released in 1996 and has had a huge impact on the analysis and modeling of emissions from astrophysical plasmas. The database has continued to be updated, with version 8 released in 2015. Atomic data for modeling the emissivities of 246 ions and neutrals are contained in CHIANTI, together with data for deriving the ionization fractions of all elements up to zinc. The different types of atomic data are summarized here and their formats discussed. Statistics on the impact of CHIANTI to the astrophysical community are given and examples of the diverse range of applications are presented.

  6. Atomic physics

    International Nuclear Information System (INIS)

    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 23Po,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 23Po level of helium-like krypton

  7. Modeling of damages induced after photoactivation of heavy atoms incorporated at DNA

    International Nuclear Information System (INIS)

    The photo activation begins to be used for the treatment of certain cancers because it allows a more precise tumor irradiation and a reduction of the combined chemotherapy. A calculation model has been developed to simulate the photoactivation, the Auger effect and the X fluorescence, the transport of all these particles in a core particle and allowing the evaluation of primary DNA damages. The first experimental studies have shown the efficiency of the Cisplatin photo activated around its peak of the K photoabsorption. Here are presented the monte Carlo simulations of all these physical and chemical events, from the creation of particles until about 10-8 second. The yields of DNA strand breaks are deduced by using the direct ionizations of DNA and the reactions of species created during the radiolysis of surrounding water. (N.C.)

  8. Size effects and strain localization in atomic-scale cleavage modeling.

    Science.gov (United States)

    Elsner, B A M; Müller, S

    2015-09-01

    In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics. PMID:26219654

  9. Size effects and strain localization in atomic-scale cleavage modeling

    International Nuclear Information System (INIS)

    In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics. (paper)

  10. Closed-system 'economic' models for psychiatric disorders: Western atomism and its culture-bound syndromes.

    Science.gov (United States)

    Wallace, Rodrick

    2015-08-01

    The stabilization of human cognition via feedback from embedding social and cultural contexts is a dynamic process deeply intertwined with it, constituting, in a sense, the riverbanks directing the flow of a stream of generalized consciousness at different scales: Cultural norms and social interaction are synergistic with individual and group cognition and their disorders. A canonical failure mode in atomistic cultures is found to be a 'ground state' collapse well represented by atomistic models of economic interaction that are increasingly characterized as divorced from reality by heterodox economists. That is, high rates of psychopathic and antisocial personality disorder and obsessive compulsive disorder emerge as culture-bound syndromes particular to Western or Westernizing societies, or to those undergoing social disintegration. PMID:26003470

  11. Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids

    Science.gov (United States)

    Nguyen, Hung T.; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Case, David A.

    2014-12-01

    A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb+ and Sr2+) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein-Zernike equations, with results from the Kovalenko-Hirata closure being closest to experiment for the cases studied here.

  12. Average atom model based on Quantum Hyper-Netted Chain method

    Science.gov (United States)

    Chihara, Junzo

    2016-06-01

    The study shows how to define, without any ad hoc assumption, the average ion charge ZI in the electron-ion model for plasmas and liquid metals: this definition comes out of the condition that a plasma consisting of electrons and nuclei can be described as an electron-ion mixture. Based on this definition of the average ion charge, the Quantum Hyper-Netted Chain (QHNC) method takes account of the thermal ionization and the resonant-state contribution to the bound electrons forming an ion. On the other hand, Blenski and Cichocki (2007) have derived a formula to determine the uniform electron density in a plasma as an electron-ion mixture by using the variational method with the help of the local density approximation. Without use of any approximation, we derived the formula determining the electron density in an extended form on the basis of the density functional theory. This formula is shown to be valid also for the QHNC method.

  13. Atomic kinetic Monte Carlo modeling of multi-component Fe dilute alloys under irradiation

    International Nuclear Information System (INIS)

    The ageing of pressure vessel steels under radiation has been correlated with the formation of more or less dilute solute clusters which are investigated in this work using a multi-scale approach based on ab initio and atomistic kinetic Monte Carlo (AKMC) simulations. The microstructure evolution of Fe alloys is modeled by AKMC on a lattice, using pair interactions adjusted on DFT (Density Functional Theory) calculations. Several substitutional elements (Cu, Ni, Mn, Si, P) and foreign interstitials (C, N) are taken into account to describe the alloy. The point defect created by the irradiation, i.e. the vacancies and self interstitials have a tendency to form clusters. The evolution of these clusters is governed by the migration energy of the individual point defects which is very heavy in terms of computing time due to the large number of AKMC steps required. The structure of all the possible objects that can form is complex and some optimized and accelerated methods will be presented. The results obtained are in agreement with the experimental trends and indicate that the formation of solute clusters takes place via segregation mechanisms on the point defect clusters

  14. The CHIANTI atomic database

    Science.gov (United States)

    Young, P. R.; Dere, K. P.; Landi, E.; Del Zanna, G.; Mason, H. E.

    2016-04-01

    The freely available CHIANTI atomic database was first released in 1996 and has had a huge impact on the analysis and modeling of emissions from astrophysical plasmas. It contains data and software for modeling optically thin atom and positive ion emission from low density (≲1013 cm-3) plasmas from x-ray to infrared wavelengths. A key feature is that the data are assessed and regularly updated, with version 8 released in 2015. Atomic data for modeling the emissivities of 246 ions and neutrals are contained in CHIANTI, together with data for deriving the ionization fractions of all elements up to zinc. The different types of atomic data are summarized here and their formats discussed. Statistics on the impact of CHIANTI to the astrophysical community are given and examples of the diverse range of applications are presented.

  15. Dynamics of atom-atom correlations in the Fermi problem

    OpenAIRE

    Borrelli, Massimo; Sabín, Carlos; Adesso, Gerardo; Plastina, Francesco; Maniscalco, Sabrina

    2012-01-01

    We present a detailed perturbative study of the dynamics of several types of atom-atom correlations in the famous Fermi problem. This is an archetypal model to study micro-causality in the quantum domain, where two atoms, one initially excited and the other prepared in its ground state, interact with the vacuum electromagnetic field. The excitation can be transferred to the second atom via a flying photon, and various kinds of quantum correlations between the two are generated during this pro...

  16. Atomic physics

    CERN Document Server

    Born, Max

    1989-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  17. Modelling the impact of noctilucent cloud formation on atomic oxygen and other minor constituents of the summer mesosphere

    Directory of Open Access Journals (Sweden)

    B. J. Murray

    2004-11-01

    Full Text Available The formation, evolution and eventual sublimation of noctilucent clouds (NLC could have a significant effect on the odd oxygen and hydrogen chemistry of the high latitude summer mesosphere. Three mechanisms are considered here: the direct uptake of atomic oxygen on the surface of the ice particles; the redistribution of water vapour, which changes the photochemical source of odd hydrogen species; and the direct photolysis of the ice particles themselves to produce odd hydrogen species in the gas phase. A 1-D photochemical model is employed to investigate the potential importance of these mechanisms. This shows, using the recently measured uptake coefficients of O on ice, that the heterogeneous removal of O on the surface of the cloud particles is too slow by at least a factor of 5×103 to compete with gas-phase O chemistry. The second and third mechanisms involve the solar Lyman-α photolysis of H2O in the gas and solid phase, respectively. During twilight, Lyman-α radiation is severely attenuated and these mechanisms are insignificant. In contrast, when the upper mesosphere is fully illuminated there is a dramatic impact on the O profile, with depletion of O at the base of the cloud layer of close to an order of magnitude. A correspondingly large depletion in O3 is also predicted, while H, OH, HO2 and H2O2 are found to be enhanced by factors of 3–5. In fact, rocket-borne mass spectrometer measurements during summer have revealed local H2O2 enhancements in the region of the clouds. Rocket-borne measurements of atomic O and O3 profiles in the presence of mesospheric clouds in the daytime are highly desirable to test the predictions of this model and our understanding of the genesis of mesospheric clouds.

  18. Single atom electrochemical and atomic analytics

    Science.gov (United States)

    Vasudevan, Rama

    In the past decade, advances in electron and scanning-probe based microscopies have led to a wealth of imaging and spectroscopic data with atomic resolution, yielding substantial insight into local physics and chemistry in a diverse range of systems such as oxide catalysts, multiferroics, manganites, and 2D materials. However, typical analysis of atomically resolved images is limited, despite the fact that image intensities and distortions of the atoms from their idealized positions contain unique information on the physical and chemical properties inherent to the system. Here, we present approaches to data mine atomically resolved images in oxides, specifically in the hole-doped manganite La5/8Ca3/8MnO3, on epitaxial films studied by in-situ scanning tunnelling microscopy (STM). Through application of bias to the STM tip, atomic-scale electrochemistry is demonstrated on the manganite surface. STM images are then further analyzed through a suite of algorithms including 2D autocorrelations, sliding window Fourier transforms, and others, and can be combined with basic thermodynamic modelling to reveal relevant physical and chemical descriptors including segregation energies, existence and strength of atomic-scale diffusion barriers, surface energies and sub-surface chemical species identification. These approaches promise to provide tremendous insights from atomically resolved functional imaging, can provide relevant thermodynamic parameters, and auger well for use with first-principles calculations to yield quantitative atomic-level chemical identification and structure-property relations. This research was sponsored by the Division of Materials Sciences and Engineering, BES, DOE. Research was conducted at the Center for Nanophase Materials Sciences, which also provided support and is a DOE Office of Science User Facility.

  19. Fingering convection induced by atomic diffusion in stars: 3D numerical computations and applications to stellar models

    Energy Technology Data Exchange (ETDEWEB)

    Zemskova, Varvara [Department of Marine Sciences, University of North Carolina at Chapel Hill, 3202 Venable Hall, CB 3300, Chapel Hill, NC 27599-3300 (United States); Garaud, Pascale [Department of Applied Mathematics and Statistics, Baskin School of Engineering, University of California at Santa Cruz, 1156 High Street, Santa Cruz, CA 95064 (United States); Deal, Morgan; Vauclair, Sylvie [Institut de Recherche en Astrophysique et Planétologie, 14 avenue Edouard Belin, Université de Toulouse, F-31400-Toulouse (France)

    2014-11-10

    Iron-rich layers are known to form in the stellar subsurface through a combination of gravitational settling and radiative levitation. Their presence, nature, and detailed structure can affect the excitation process of various stellar pulsation modes and must therefore be modeled carefully in order to better interpret Kepler asteroseismic data. In this paper, we study the interplay between atomic diffusion and fingering convection in A-type stars, as well as its role in the establishment and evolution of iron accumulation layers. To do so, we use a combination of three-dimensional idealized numerical simulations of fingering convection (which neglect radiative transfer and complex opacity effects) and one-dimensional realistic stellar models. Using the three-dimensional simulations, we first validate the mixing prescription for fingering convection recently proposed by Brown et al. (within the scope of the aforementioned approximation) and identify what system parameters (total mass of iron, iron diffusivity, thermal diffusivity, etc.) play a role in the overall evolution of the layer. We then implement the Brown et al. prescription in the Toulouse-Geneva Evolution Code to study the evolution of the iron abundance profile beneath the stellar surface. We find, as first discussed by Théado et al., that when the concurrent settling of helium is ignored, this accumulation rapidly causes an inversion in the mean molecular weight profile, which then drives fingering convection. The latter mixes iron with the surrounding material very efficiently, and the resulting iron layer is very weak. However, taking helium settling into account partially stabilizes the iron profile against fingering convection, and a large iron overabundance can accumulate. The opacity also increases significantly as a result, and in some cases it ultimately triggers dynamical convection. The direct effects of radiative acceleration on the dynamics of fingering convection (especially in the

  20. 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)

    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