WorldWideScience

Sample records for two-level atomic model

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  2. Random model of two-level atoms interacting with electromagnetic field

    International Nuclear Information System (INIS)

    Kireev, A.N.; Meleshko, A.N.

    1983-12-01

    A phase transition has been studied in a random system of two-level atoms interacting with an electromagnetic field. It is shown that superradiation can arise when there is short-range order in a spin-subsystem. The existence of long-range order is irrelevant for this phase transition

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

    Institute of Scientific and Technical Information of China (English)

    李春先; 方卯发

    2003-01-01

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

  4. Entropy squeezing for a two-level atom in two-mode Raman coupled model with intrinsic decoherence

    Institute of Scientific and Technical Information of China (English)

    Zhang Jian; Shao Bin; Zou Jian

    2009-01-01

    In this paper,we investigate the entropy squeezing for a two-level atom interacting with two quantized fields through Raman coupling.We obtain the dynamical evolution of the total system under the influence of intrinsic decoherence when the two quantized fields are prepared in a two-mode squeezing vacuum state initially.The effects of the field squeezing factor,the two-level atomic transition frequency,the second field frequency and the intrinsic decoherence on the entropy squeezing are discussed.Without intrinsic decoherence,the increase of field squeezing factor can break the entropy squeezing.The two-level atomic transition frequency changes only the period of oscillation but not the strength of entropy squeezing.The influence of the second field frequency is complicated.With the intrinsic decoherence taken into consideration,the results show that the stronger the intrinsic decoherence is,the more quickly the entropy squeezing will disappear.The increase of the atomic transition frequency can hasten the disappearance of entropy squeezing.

  5. Entropy squeezing for a two-level atom in two-mode Raman coupled model with intrinsic decoherence

    International Nuclear Information System (INIS)

    Jian, Zhang; Bin, Shao; Jian, Zou

    2009-01-01

    In this paper, we investigate the entropy squeezing for a two-level atom interacting with two quantized fields through Raman coupling. We obtain the dynamical evolution of the total system under the influence of intrinsic decoherence when the two quantized fields are prepared in a two-mode squeezing vacuum state initially. The effects of the field squeezing factor, the two-level atomic transition frequency, the second field frequency and the intrinsic decoherence on the entropy squeezing are discussed. Without intrinsic decoherence, the increase of field squeezing factor can break the entropy squeezing. The two-level atomic transition frequency changes only the period of oscillation but not the strength of entropy squeezing. The influence of the second field frequency is complicated. With the intrinsic decoherence taken into consideration, the results show that the stronger the intrinsic decoherence is, the more quickly the entropy squeezing will disappear. The increase of the atomic transition frequency can hasten the disappearance of entropy squeezing. (classical areas of phenomenology)

  6. The geometric phase in two-level atomic systems

    International Nuclear Information System (INIS)

    Tian Mingzhen; Barber, Zeb W.; Fischer, Joe A.; Randall Babbitt, Wm.

    2004-01-01

    We report the observation of the geometric phase in a closed two-level atomic system using stimulated photon echoes. The two-level system studied consists of the two-electronic energy levels ( 3 H 4 and 3 H 6 ) of Tm 3+ doped in YAG crystal. When a two-level atom at an arbitrary superposition state is excited by a pair of specially designed laser pulses, the excited state component gains a relative phase with respect to the ground state component. We identified the phase shift to be of pure geometric nature. The dynamic phase associated to the driving Hamiltonian is unchanged. The experiment results of the phase change agree with the theory to the extent of the measurement limit

  7. Localization of a two-level atom via the absorption spectrum

    International Nuclear Information System (INIS)

    Xu, Jun; Hu, Xiang-Ming

    2007-01-01

    We show that it is possible to localize a two-level atom as it passes through a standing-wave field by measuring the probe-field absorption. There is 50% detecting probability of the atom at the nodes of the standing-wave field in the subwavelength domain when the probe field is tuned resonant with the atomic transition

  8. Entanglement Criteria of Two Two-Level Atoms Interacting with Two Coupled Modes

    Science.gov (United States)

    Baghshahi, Hamid Reza; Tavassoly, Mohammad Kazem; Faghihi, Mohammad Javad

    2015-08-01

    In this paper, we study the interaction between two two-level atoms and two coupled modes of a quantized radiation field in the form of parametric frequency converter injecting within an optical cavity enclosed by a medium with Kerr nonlinearity. It is demonstrated that, by applying the Bogoliubov-Valatin canonical transformation, the introduced model is reduced to a well-known form of the generalized Jaynes-Cummings model. Then, under particular initial conditions for the atoms (in a coherent superposition of its ground and upper states) and the fields (in a standard coherent state) which may be prepared, the time evolution of state vector of the entire system is analytically evaluated. In order to understand the degree of entanglement between subsystems (atom-field and atom-atom), the dynamics of entanglement through different measures, namely, von Neumann reduced entropy, concurrence and negativity is evaluated. In each case, the effects of Kerr nonlinearity and detuning parameter on the above measures are numerically analyzed, in detail. It is illustrated that the amount of entanglement can be tuned by choosing the evolved parameters, appropriately.

  9. Moderation analysis using a two-level regression model.

    Science.gov (United States)

    Yuan, Ke-Hai; Cheng, Ying; Maxwell, Scott

    2014-10-01

    Moderation analysis is widely used in social and behavioral research. The most commonly used model for moderation analysis is moderated multiple regression (MMR) in which the explanatory variables of the regression model include product terms, and the model is typically estimated by least squares (LS). This paper argues for a two-level regression model in which the regression coefficients of a criterion variable on predictors are further regressed on moderator variables. An algorithm for estimating the parameters of the two-level model by normal-distribution-based maximum likelihood (NML) is developed. Formulas for the standard errors (SEs) of the parameter estimates are provided and studied. Results indicate that, when heteroscedasticity exists, NML with the two-level model gives more efficient and more accurate parameter estimates than the LS analysis of the MMR model. When error variances are homoscedastic, NML with the two-level model leads to essentially the same results as LS with the MMR model. Most importantly, the two-level regression model permits estimating the percentage of variance of each regression coefficient that is due to moderator variables. When applied to data from General Social Surveys 1991, NML with the two-level model identified a significant moderation effect of race on the regression of job prestige on years of education while LS with the MMR model did not. An R package is also developed and documented to facilitate the application of the two-level model.

  10. Ultimate temperature for laser cooling of two-level neutral atoms

    International Nuclear Information System (INIS)

    Bagnato, V.S.; Zilio, S.C.

    1989-01-01

    We present a simple pedagogical method to evaluate the minimum attainable temperature for laser cooling of two-level neutral atoms. Results are given as a function of the laser detuning and intensity. We also discuss the use of this approach to predict the minimum temperature of neutral atoms confined in magnetic traps. (author) [pt

  11. Oscillations of Doppler-Raby of two level atom moving in resonator

    International Nuclear Information System (INIS)

    Kozlovskij, A.V.

    2001-01-01

    The interaction of the two-level atom with the quantum mode of the high-quality resonator uniformly moving by the classic trajectory, is considered. The recurrent formula for the probability of the atom transition with the photon radiation is determined through the dressed states method. It is shown, that the ratio between the Doppler shift value of the atom transition and the Raby frequency value of the atom-field system qualitatively effects the dependence of the moving atom transition probability on its position in the resonator, as well as on its value [ru

  12. Bayesian feedback versus Markovian feedback in a two-level atom

    International Nuclear Information System (INIS)

    Wiseman, H.M.; Mancini, Stefano; Wang Jin

    2002-01-01

    We compare two different approaches to the control of the dynamics of a continuously monitored open quantum system. The first is Markovian feedback, as introduced in quantum optics by Wiseman and Milburn [Phys. Rev. Lett. 70, 548 (1993)]. The second is feedback based on an estimate of the system state, developed recently by Doherty and Jacobs [Phys. Rev. A 60, 2700 (1999)]. Here we choose to call it, for brevity, Bayesian feedback. For systems with nonlinear dynamics, we expect these two methods of feedback control to give markedly different results. The simplest possible nonlinear system is a driven and damped two-level atom, so we choose this as our model system. The monitoring is taken to be homodyne detection of the atomic fluorescence, and the control is by modulating the driving. The aim of the feedback in both cases is to stabilize the internal state of the atom as close as possible to an arbitrarily chosen pure state, in the presence of inefficient detection and other forms of decoherence. Our results (obtained without recourse to stochastic simulations) prove that Bayesian feedback is never inferior, and is usually superior, to Markovian feedback. However, it would be far more difficult to implement than Markovian feedback and it loses its superiority when obvious simplifying approximations are made. It is thus not clear which form of feedback would be better in the face of inevitable experimental imperfections

  13. Teleporting the one-qubit state via two-level atoms with spontaneous emission

    Energy Technology Data Exchange (ETDEWEB)

    Hu Mingliang, E-mail: mingliang0301@xupt.edu.cn, E-mail: mingliang0301@163.com [School of Science, Xi' an University of Posts and Telecommunications, Xi' an 710061 (China)

    2011-05-14

    We study quantum teleportation via two two-level atoms coupled collectively to a multimode vacuum field and prepared initially in different atomic states. We concentrated on the influence of the spontaneous emission, collective damping and dipole-dipole interaction of the atoms on fidelity dynamics of quantum teleportation and obtained the region of spatial distance between the two atoms over which the state can be teleported nonclassically. Moreover, we showed through concrete examples that entanglement of the channel state is the prerequisite but not the only essential quantity for predicting the teleportation fidelity.

  14. Polynomial pseudosupersymmetry underlying a two-level atom in an external electromagnetic field

    International Nuclear Information System (INIS)

    Samsonov, B.F.; Shamshutdinova, V.V.; Gitman, D.M.

    2005-01-01

    Chains of transformations introduced previously were studied in order to obtain electric fields with a time-dependent frequency for which the equation of motion of a two-level atom in the presence of these fields can be solved exactly. It is shown that a polynomial pseudosupersymmetry may be associated to such chains

  15. Information Entropy Squeezing of a Two-Level Atom Interacting with Two-Mode Coherent Fields

    Institute of Scientific and Technical Information of China (English)

    LIU Xiao-Juan; FANG Mao-Fa

    2004-01-01

    From a quantum information point of view we investigate the entropy squeezing properties for a two-level atom interacting with the two-mode coherent fields via the two-photon transition. We discuss the influences of the initial state of the system on the atomic information entropy squeezing. Our results show that the squeezed component number,squeezed direction, and time of the information entropy squeezing can be controlled by choosing atomic distribution angle,the relative phase between the atom and the two-mode field, and the difference of the average photon number of the two field modes, respectively. Quantum information entropy is a remarkable precision measure for the atomic squeezing.

  16. Memory Effects in the Two-Level Model for Glasses

    Science.gov (United States)

    Aquino, Gerardo; Allahverdyan, Armen; Nieuwenhuizen, Theo M.

    2008-07-01

    We study an ensemble of two-level systems interacting with a thermal bath. This is a well-known model for glasses. The origin of memory effects in this model is a quasistationary but nonequilibrium state of a single two-level system, which is realized due to a finite-rate cooling and slow thermally activated relaxation. We show that single-particle memory effects, such as negativity of the specific heat under reheating, vanish for a sufficiently disordered ensemble. In contrast, a disordered ensemble displays a collective memory effect [similar to the Kovacs effect], where nonequilibrium features of the ensemble are monitored via a macroscopic observable. An experimental realization of the effect can be used to further assess the consistency of the model.

  17. Protecting quantum coherence of two-level atoms from vacuum fluctuations of electromagnetic field

    International Nuclear Information System (INIS)

    Liu, Xiaobao; Tian, Zehua; Wang, Jieci; Jing, Jiliang

    2016-01-01

    In the framework of open quantum systems, we study the dynamics of a static polarizable two-level atom interacting with a bath of fluctuating vacuum electromagnetic field and explore under which conditions the coherence of the open quantum system is unaffected by the environment. For both a single-qubit and two-qubit systems, we find that the quantum coherence cannot be protected from noise when the atom interacts with a non-boundary electromagnetic field. However, with the presence of a boundary, the dynamical conditions for the insusceptible of quantum coherence are fulfilled only when the atom is close to the boundary and is transversely polarizable. Otherwise, the quantum coherence can only be protected in some degree in other polarizable direction. -- Highlights: •We study the dynamics of a two-level atom interacting with a bath of fluctuating vacuum electromagnetic field. •For both a single and two-qubit systems, the quantum coherence cannot be protected from noise without a boundary. •The insusceptible of the quantum coherence can be fulfilled only when the atom is close to the boundary and is transversely polarizable. •Otherwise, the quantum coherence can only be protected in some degree in other polarizable direction.

  18. Geometric manipulation of the quantum states of two-level atoms

    International Nuclear Information System (INIS)

    Tian, Mingzhen; Barber, Zeb W.; Fischer, Joe A.; Babbitt, Wm. Randall

    2004-01-01

    Manipulation of the quantum states of two-level atoms has been investigated using laser-controlled geometric phase change, which has the potential to build robust quantum logic gates for quantum computing. For a qubit based on two electronic transition levels of an atom, two basic quantum operations that can make any universal single qubit gate have been designed employing resonant laser pulses. An operation equivalent to a phase gate has been demonstrated using Tm 3+ doped in a yttrium aluminum garnet crystal

  19. Adiabatic interpretation of a two-level atom diode, a laser device for unidirectional transmission of ground-state atoms

    International Nuclear Information System (INIS)

    Ruschhaupt, A.; Muga, J. G.

    2006-01-01

    We present a generalized two-level scheme for an 'atom diode', namely, a laser device that lets a two-level ground-state atom pass in one direction, say from left to right, but not in the opposite direction. The laser field is composed of two lateral state-selective mirror regions and a central pumping region. We demonstrate the robustness of the scheme and propose a physical realization. It is shown that the inclusion of a counterintuitive laser field blocking the excited atoms on the left side of the device is essential for a perfect diode effect. The reason for this, the diodic behavior, and the robustness may be understood with an adiabatic approximation. The conditions to break down the approximation, which imply also the diode failure, are analyzed

  20. Entanglement for a Bimodal Cavity Field Interacting with a Two-Level Atom

    International Nuclear Information System (INIS)

    Liu Jia; Chen Ziyu; Bu Shenping; Zhang Guofeng

    2009-01-01

    Negativity has been adopted to investigate the entanglement in a system composed of a two-level atom and a two-mode cavity field. Effects of Kerr-like medium and the number of photon inside the cavity on the entanglement are studied. Our results show that atomic initial state must be superposed, so that the two cavity field modes can be entangled. Moreover, we also conclude that the number of photon in the two cavity mode should be equal. The interaction between modes, namely, the Kerr effect, has a significant negative contribution. Note that the atom frequency and the cavity frequency have an indistinguishable effect, so a corresponding approximation has been made in this article. These results may be useful for quantum information in optics systems.

  1. Photon echo with a few photons in two-level atoms

    International Nuclear Information System (INIS)

    Bonarota, M; Dajczgewand, J; Louchet-Chauvet, A; Le Gouët, J-L; Chanelière, T

    2014-01-01

    To store and retrieve signals at the single photon level, various photon echo schemes have resorted to complex preparation steps involving ancillary shelving states in multi-level atoms. For the first time, we experimentally demonstrate photon echo operation at such a low signal intensity without any preparation step, which allows us to work with mere two-level atoms. This simplified approach relies on the so-coined ‘revival of silenced echo’ (ROSE) scheme. Low noise conditions are obtained by returning the atoms to the ground state before the echo emission. In the present paper we manage ROSE in photon counting conditions, showing that very strong control fields can be compatible with extremely weak signals, making ROSE consistent with quantum memory requirements. (paper)

  2. Quantum averaging and resonances: two-level atom in a one-mode classical laser field

    Directory of Open Access Journals (Sweden)

    M. Amniat-Talab

    2007-06-01

    Full Text Available   We use a nonperturbative method based on quantum averaging and an adapted from of resonant transformations to treat the resonances of the Hamiltonian of a two-level atom interacting with a one-mode classical field in Floquet formalism. We illustrate this method by extraction of effective Hamiltonians of the system in two regimes of weak and strong coupling. The results obtained in the strong-coupling regime, are valid in the whole range of the coupling constant for the one-photon zero-field resonance.

  3. Two-level modelling of real estate taxtation

    DEFF Research Database (Denmark)

    Gall, Jaroslav; Stubkjær, Erik

    2006-01-01

    Real estate taxes recurrently attract attention, because they are a source of potentially increased revenue for local and national government. Most experts agree that it is necessary to switch from using normative values for taxation to a market-value-based taxation of real property with computer......-assisted mass valuation, witch benefit from use of value maps. In Czech Republic, efforts have been made to adopt current tax policy goals, but improvements are still needed. The paper aims at supporting the current improvement process towards a market based system. It presents models, which describe aspects...... of the present Czech property tax system. A proposal for the future system focuses on the value map component. The described change depends on political involvement. This political activity is modelled as well. The hypothesis is that the two-level modelling effort enhances the change process by providing...

  4. Induced absorption and stimulated emission in a driven two-level atom

    International Nuclear Information System (INIS)

    Mavroyannis, C.

    1992-01-01

    We have considered the induced processes that occur in a driven two-level atom, where a laser photon is absorbed and emitted by the ground and by the excited states of the atom, respectively. In the low-intensity limit of the laser field, the induced spectra arising when a laser photon is absorbed by the ground state of the atom consist of two peaks describing induced absorption and stimulated-emission processes, respectively, where the former prevails over the latter. Asymmetry of the spectral lines occurs at off-resonance and its extent depends on the detuning of the laser field. The physical. process where a laser photon is emitted by the excited state is the reverse of that arising from the absorption of a laser photon by the ground state of the atom. The former differs from the latter in that the emission of a laser photon by the excited state occurs in the low frequency regime and that the stimulated-emission process prevails over that of the induced absorption. In this case, amplification of ultrashort pulses is likely to occur without the need of population inversion between the optical transitions. The computed spectra are graphically presented and discussed. (author)

  5. The Population Inversion and the Entropy of a Moving Two-Level Atom in Interaction with a Quantized Field

    Science.gov (United States)

    Abo-Kahla, D. A. M.; Abdel-Aty, M.; Farouk, A.

    2018-05-01

    An atom with only two energy eigenvalues is described by a two-dimensional state space spanned by the two energy eigenstates is called a two-level atom. We consider the interaction between a two-level atom system with a constant velocity. An analytic solution of the systems which interacts with a quantized field is provided. Furthermore, the significant effect of the temperature on the atomic inversion, the purity and the information entropy are discussed in case of the initial state either an exited state or a maximally mixed state. Additionally, the effect of the half wavelengths number of the field-mode is investigated.

  6. Absorption spectrum of a two-level atom in a bad cavity with injected squeezed vacuum

    Science.gov (United States)

    Zhou, Peng; Swain, S.

    1996-02-01

    We study the absorption spectrum of a coherently driven two-level atom interacting with a resonant cavity mode which is coupled to a broadband squeezed vacuum through its input-output mirror in the bad cavity limit. We study the modification of the two-photon correlation strength of the injected squeezed vacuum inside the cavity, and show that the equations describing probe absorption in the cavity environment are formally identical to these in free space, but with modified parameters describing the squeezed vacuum. The two photon correlations induced by the squeezed vacuum are always weaker than in free space. We pay particular attention to the spectral behaviour at line centre in the region of intermediate trength driving intensities, where anomalous spectral features such as hole-burning and dispersive profiles are displayed. These unusual spectral features are very sensitive to the squeezing phase and the Rabi frequency of the driving field. We also derive the threshold value of the Rabi frequency which gives rise to the transparency of the probe beam at the driving frequency. When the Rabi frequency is less than the threshold value, the probe beam is absorbed, whilst the probe beam is amplified (without population inversion under certain conditions) when the Rabi frequency is larger than this threshold. The anomalous spectral features all take place in the vicinity of the critical point dividing the different dynamical regimes, probe absorption and amplification, of the atomic radiation. The physical origin of the strong amplification without population inversion, and the feasibility of observing it, are discussed.

  7. Crises-induced intermittencies in a coherently driven system of two-level atoms

    International Nuclear Information System (INIS)

    Pando L, C.L.; Perez, G.; Cerdeira, H.A.

    1993-04-01

    We study the coherent dynamics of a thin layer of two-level atoms driven by an external coherent field and a phase conjugated mirror (PCM). Since the variables of the system are defined on the Bloch sphere, the third dimension is provided by the temporal modulation of the Rabi frequencies, which are induced by a PCM which reflects an electric field with a carrier frequency different from the incident one. We show that as the PCM gain coefficient is changed period doubling leading to chaos occurs. We find crises of attractor merging and attractor widening types related to homoclinic and heteroclinic tangencies respectively. For the attractor merging crises we find the critical exponent for the characteristic time of intermittency versus the control parameter which is given by the gain coefficient of the PCM. We show that during the crises of attractor widening type, another crisis due to attractor destruction occurs as the control parameter is changed. The latter is due to the collision of the old attractor with its basin boundary when a new attractor is created. This new attractor is stable only in a very small interval in the neighborhood of this second crisis. (author). 31 refs, 15 figs

  8. On the deviation from the sech2 superradiant emission law in a two-level atomic system

    International Nuclear Information System (INIS)

    Goncalves, A.E.

    1990-01-01

    The atomic superradiant emission is treated in the single particle mean field approximation. A single particle Hamiltonian, which represents a dressed two-level atom in a radiation field, can be obtained and it is verified that it describes the transient regime of the emission process. While the line shape emission for a bare atom follows the sech 2 law, for the dressed atom the line shape deviates appreciably from this law and it is verified that the deviation depends crucially on the ratio of the dynamic frequency shift to the transition frequency. This kind of deviation is observed in experimental results. (Author) [pt

  9. A two-level solvable model involving competing pairing interactions

    International Nuclear Information System (INIS)

    Dussel, G.G.; Maqueda, E.E.; Perazzo, R.P.J.; Evans, J.A.

    1986-01-01

    A model is considered consisting of nucleons moving in two non-degenerate l-shells and interacting through two pairing residual interactions with (S, T) = (1, 0) and (0, 1). These, together with the single particle hamiltonian induce mutually destructive correlations, giving rise to various collective pictures that can be discussed as representing a two-dimensional space of phases. The model is solved exactly using an O(8)xO(8) group theoretical classification scheme. The transfer of correlated pairs and quartets is also discussed. (orig.)

  10. Coherent effects on two-photon correlation and directional emission of two two-level atoms

    International Nuclear Information System (INIS)

    Ooi, C. H. Raymond; Kim, Byung-Gyu; Lee, Hai-Woong

    2007-01-01

    Sub- and superradiant dynamics of spontaneously decaying atoms are manifestations of collective many-body systems. We study the internal dynamics and the radiation properties of two atoms in free space. Interesting results are obtained when the atoms are separated by less than half a wavelength of the atomic transition, where the dipole-dipole interaction gives rise to new coherent effects, such as (a) coherence between two intermediate collective states, (b) oscillations in the two-photon correlation G (2) , (c) emission of two photons by one atom, and (d) the loss of directional correlation. We compare the population dynamics during the two-photon emission process with the dynamics of single-photon emission in the cases of a Λ and a V scheme. We compute the temporal correlation and angular correlation of two successively emitted photons using the G (2) for different values of atomic separation. We find antibunching when the atomic separation is a quarter wavelength λ/4. Oscillations in the temporal correlation provide a useful feature for measuring subwavelength atomic separation. Strong directional correlation between two emitted photons is found for atomic separation larger than a wavelength. We also compare the directionality of a photon spontaneously emitted by the two atoms prepared in phased-symmetric and phased-antisymmetric entangled states vertical bar ±> k 0 =e ik 0 ·r 1 vertical bar a 1 ,b 2 >±e ik 0 ·r 2 vertical bar b 1 ,a 2 > by a laser pulse with wave vector k 0 . Photon emission is directionally suppressed along k 0 for the phased-antisymmetric state. The directionality ceases for interatomic distances less than λ/2

  11. Open quantum systems and the two-level atom interacting with a single mode of the electromagnetic field

    International Nuclear Information System (INIS)

    Sandulescu, A.; Stefanescu, E.

    1987-07-01

    On the basis of Lindblad theory of open quantum systems we obtain new optical equations for the system of two-level atom interacting with a single mode of the electromagnetic field. The conventional Block equations in a generalized form with field phases are obtained in the hypothesis that all the terms are slowly varying in the rotating frame.(authors)

  12. Wigner functions for nonclassical states of a collection of two-level atoms

    Science.gov (United States)

    Agarwal, G. S.; Dowling, Jonathan P.; Schleich, Wolfgang P.

    1993-01-01

    The general theory of atomic angular momentum states is used to derive the Wigner distribution function for atomic angular momentum number states, coherent states, and squeezed states. These Wigner functions W(theta,phi) are represented as a pseudo-probability distribution in spherical coordinates theta and phi on the surface of a sphere of radius the square root of j(j +1) where j is the total angular momentum.

  13. Dynamics of a trapped two-level and three-level atom interacting with classical electromagnetic field

    International Nuclear Information System (INIS)

    Ray, Aditi

    2004-01-01

    The dynamics of a two-level atom driven by a single laser beam and three-level atom (Lambda configuration) irradiated by two laser beams are studied taking into account of the quantized center-of-mass motion of the atom. It is shown that the trapped atom system under appropriate resonance condition exhibits the large time-scale revivals when the index of the vibrational sideband responsible for the atomic electronic transition is greater than unity. The revival times are shown to be dependent on the initial number of vibrational excitations and the magnitude of the Lamb-Dicke parameter. The sub-Poissonian statistics in vibrational quantum number is observed at certain time intervals. The minimum time of interaction for which the squeezed states of motional quadrature are generated is found to be decreasing with the increase in the Lamb-Dicke parameter

  14. Entanglement manipulation via Coulomb interaction in an optomechanical cavity assisted by two-level cold atoms

    Science.gov (United States)

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

    2018-06-01

    We investigate the stationary entanglement properties in a hybrid system consisting of an optical cavity, a mechanical resonator, a charged object, and an atomic ensemble. Numerical results show that this hybrid system exhibits three kinds of controllable bipartite entanglements in an experimentally accessible parameter regime with the help of the charged object. More importantly, it is viable to enhance on demand each bipartite entanglement at the expense of reducing others by modulating the Coulomb coupling strength. Last but not least, these bipartite entanglements seem more robust against on the environmental temperature for the positive Coulomb interaction.

  15. Coherent control of the group velocity in a dielectric slab doped with duplicated two-level atoms

    Science.gov (United States)

    Ziauddin; Chuang, You-Lin; Lee, Ray-Kuang; Qamar, Sajid

    2016-01-01

    Coherent control of reflected and transmitted pulses is investigated theoretically through a slab doped with atoms in a duplicated two-level configuration. When a strong control field and a relatively weak probe field are employed, coherent control of the group velocity is achieved via changing the phase shift ϕ between control and probe fields. Furthermore, the peak values in the delay time of the reflected and transmitted pulses are also studied by varying the phase shift ϕ.

  16. Dynamical model of coherent circularly polarized optical pulse interactions with two-level quantum systems

    International Nuclear Information System (INIS)

    Slavcheva, G.; Hess, O.

    2005-01-01

    We propose and develop a method for theoretical description of circularly (elliptically) polarized optical pulse resonant coherent interactions with two-level atoms. The method is based on the time-evolution equations of a two-level quantum system in the presence of a time-dependent dipole perturbation for electric dipole transitions between states with total angular-momentum projection difference (ΔJ z =±1) excited by a circularly polarized electromagnetic field [Feynman et al., J. Appl. Phys. 28, 49 (1957)]. The adopted real-vector representation approach allows for coupling with the vectorial Maxwell's equations for the optical wave propagation and thus the resulting Maxwell pseudospin equations can be numerically solved in the time domain without any approximations. The model permits a more exact study of the ultrafast coherent pulse propagation effects taking into account the vector nature of the electromagnetic field and hence the polarization state of the optical excitation. We demonstrate self-induced transparency effects and formation of polarized solitons. The model represents a qualitative extension of the well-known optical Maxwell-Bloch equations valid for linearly polarized light and a tool for studying coherent quantum control mechanisms

  17. Quantum correlations between each two-level system in a pair of atoms and general coherent fields

    Directory of Open Access Journals (Sweden)

    S. Abdel-Khalek

    Full Text Available The quantitative description of the quantum correlations between each two-level system in a two-atom system and the coherent fields initially defined in a coherent state in the framework of power-law potentials (PLPCSs is considered. Specifically, we consider two atoms locally interacting with PLPCSs and take into account the different terms of interactions, the entanglement and quantum discord are studied including the time-dependent coupling and photon transition effects. Using the monogamic relation between the entanglement of formation and quantum discord in tripartite systems, we show that the control and preservation of the different kinds of quantum correlations greatly benefit from the combination of the choice of the physical quantities. Finally, we explore the link between the dynamical behavior of quantum correlations and nonclassicality of the fields with and without atomic motion effect. Keywords: Quantum correlations, Monogamic relation, Coherent states, Power-law potentials, Wehrl entropy

  18. Optomechanically induced transparency in multi-cavity optomechanical system with and without one two-level atom.

    Science.gov (United States)

    Sohail, Amjad; Zhang, Yang; Zhang, Jun; Yu, Chang-Shui

    2016-06-28

    We analytically study the optomechanically induced transparency (OMIT) in the N-cavity system with the Nth cavity driven by pump, probing laser fields and the 1st cavity coupled to mechanical oscillator. We also consider that one atom could be trapped in the ith cavity. Instead of only illustrating the OMIT in such a system, we are interested in how the number of OMIT windows is influenced by the cavities and the atom and what roles the atom could play in different cavities. In the resolved sideband regime, we find that, the number of cavities precisely determines the maximal number of OMIT windows. It is interesting that, when the two-level atom is trapped in the even-labeled cavity, the central absorptive peak (odd N) or dip (even N) is split and forms an extra OMIT window, but if the atom is trapped in the odd-labeled cavity, the central absorptive peak (odd N) or dip (even N) is only broadened and thus changes the width of the OMIT windows rather than induces an extra window.

  19. Two levels ARIMAX and regression models for forecasting time series data with calendar variation effects

    Science.gov (United States)

    Suhartono, Lee, Muhammad Hisyam; Prastyo, Dedy Dwi

    2015-12-01

    The aim of this research is to develop a calendar variation model for forecasting retail sales data with the Eid ul-Fitr effect. The proposed model is based on two methods, namely two levels ARIMAX and regression methods. Two levels ARIMAX and regression models are built by using ARIMAX for the first level and regression for the second level. Monthly men's jeans and women's trousers sales in a retail company for the period January 2002 to September 2009 are used as case study. In general, two levels of calendar variation model yields two models, namely the first model to reconstruct the sales pattern that already occurred, and the second model to forecast the effect of increasing sales due to Eid ul-Fitr that affected sales at the same and the previous months. The results show that the proposed two level calendar variation model based on ARIMAX and regression methods yields better forecast compared to the seasonal ARIMA model and Neural Networks.

  20. Temporal Bell-type inequalities for two-level Rydberg atoms coupled to a high-Q resonator

    International Nuclear Information System (INIS)

    Huelga, S.F.; Marshall, T.W.; Santos, E.

    1996-01-01

    Following the strategy of showing specific quantum effects by means of the violation of a classical inequality, a pair of Bell-type inequalities is derived on the basis of certain additional assumptions, whose plausibility is discussed in detail. Such inequalities are violated by the quantum mechanical predictions for the interaction of a two-level Rydberg atom with a single mode sustained by a high-Q resonator. The experimental conditions required in order to show the existence of forbidden values, according to a hidden variables formalism, in a real experiment are analyzed for various initial field statistics. In particular, the revival dynamics expected for the interaction with a coherent field leads to classically forbidden values, which would indicate a purely quantum effect. copyright 1996 The American Physical Society

  1. Entanglement Dynamics of Linear and Nonlinear Interaction of Two Two-Level Atoms with a Quantized Phase-Damped Field in the Dispersive Regime

    Science.gov (United States)

    Tavassoly, M. K.; Daneshmand, R.; Rustaee, N.

    2018-06-01

    In this paper we study the linear and nonlinear (intensity-dependent) interactions of two two-level atoms with a single-mode quantized field far from resonance, while the phase-damping effect is also taken into account. To find the analytical solution of the atom-field state vector corresponding to the considered model, after deducing the effective Hamiltonian we evaluate the time-dependent elements of the density operator using the master equation approach and superoperator method. Consequently, we are able to study the influences of the special nonlinearity function f (n) = √ {n}, the intensity of the initial coherent state field and the phase-damping parameter on the degree of entanglement of the whole system as well as the field and atom. It is shown that in the presence of damping, by passing time, the amount of entanglement of each subsystem with the rest of system, asymptotically reaches to its stationary and maximum value. Also, the nonlinear interaction does not have any effect on the entanglement of one of the atoms with the rest of system, but it changes the amplitude and time period of entanglement oscillations of the field and the other atom. Moreover, this may cause that, the degree of entanglement which may be low (high) at some moments of time becomes high (low) by entering the intensity-dependent function in the atom-field coupling.

  2. FAST COMMUNICATION: A PDE Based Two Level Model of the Masking Property of the Human Ear

    OpenAIRE

    Xin, Jack; Qi, Yingyong

    2003-01-01

    Human ear has the masking property that certain audible sound becomes inaudible in the presence of another sound. Masking is quantified by the raised threshold from the absolute hearing threshold in quiet. It is of scientific and practical importance to compute masking thresholds. Empirical models on masking have applications in low bit rate digital music compression. A first principle based two level model is developed with partial differential equation (PDE) at the periphe...

  3. Experiences of building a medical data acquisition system based on two-level modeling.

    Science.gov (United States)

    Li, Bei; Li, Jianbin; Lan, Xiaoyun; An, Ying; Gao, Wuqiang; Jiang, Yuqiao

    2018-04-01

    Compared to traditional software development strategies, the two-level modeling approach is more flexible and applicable to build an information system in the medical domain. However, the standards of two-level modeling such as openEHR appear complex to medical professionals. This study aims to investigate, implement, and improve the two-level modeling approach, and discusses the experience of building a unified data acquisition system for four affiliated university hospitals based on this approach. After the investigation, we simplified the approach of archetype modeling and developed a medical data acquisition system where medical experts can define the metadata for their own specialties by using a visual easy-to-use tool. The medical data acquisition system for multiple centers, clinical specialties, and diseases has been developed, and integrates the functions of metadata modeling, form design, and data acquisition. To date, 93,353 data items and 6,017 categories for 285 specific diseases have been created by medical experts, and over 25,000 patients' information has been collected. OpenEHR is an advanced two-level modeling method for medical data, but its idea to separate domain knowledge and technical concern is not easy to realize. Moreover, it is difficult to reach an agreement on archetype definition. Therefore, we adopted simpler metadata modeling, and employed What-You-See-Is-What-You-Get (WYSIWYG) tools to further improve the usability of the system. Compared with the archetype definition, our approach lowers the difficulty. Nevertheless, to build such a system, every participant should have some knowledge in both medicine and information technology domains, as these interdisciplinary talents are necessary. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. Quantum metrology of phase for accelerated two-level atom coupled with electromagnetic field with and without boundary

    Science.gov (United States)

    Yang, Ying; Liu, Xiaobao; Wang, Jieci; Jing, Jiliang

    2018-03-01

    We study how to improve the precision of the quantum estimation of phase for an uniformly accelerated atom in fluctuating electromagnetic field by reflecting boundaries. We find that the precision decreases with increases of the acceleration without the boundary. With the presence of a reflecting boundary, the precision depends on the atomic polarization, position and acceleration, which can be effectively enhanced compared to the case without boundary if we choose the appropriate conditions. In particular, with the presence of two parallel reflecting boundaries, we obtain the optimal precision for atomic parallel polarization and the special distance between two boundaries, as if the atom were shielded from the fluctuation.

  5. A January angular momentum balance in the OSU two-level atmospheric general circulation model

    Science.gov (United States)

    Kim, J.-W.; Grady, W.

    1982-01-01

    The present investigation is concerned with an analysis of the atmospheric angular momentum balance, based on the simulation data of the Oregon State University two-level atmospheric general circulation model (AGCM). An attempt is also made to gain an understanding of the involved processes. Preliminary results on the angular momentum and mass balance in the AGCM are shown. The basic equations are examined, and questions of turbulent momentum transfer are investigated. The methods of analysis are discussed, taking into account time-averaged balance equations, time and longitude-averaged balance equations, mean meridional circulation, the mean meridional balance of relative angular momentum, and standing and transient components of motion.

  6. Generation and amplification of a high-order sideband induced by two-level atoms in a hybrid optomechanical system

    Science.gov (United States)

    Liu, Zeng-Xing; Xiong, Hao; Wu, Ying

    2018-01-01

    It is quite important to enhance and control the optomechanically induced high-order sideband generation to achieve low-power optical comb and high-sensitivity sensing with an integrable structure. Here we present and analyze a proposal for enhancement and manipulation of optical nonlinearity and high-order sideband generation in a hybrid atom-cavity optomechanical system that is coherently driven by a bichromatic input field consisting of a control field and a probe field and that works beyond the perturbative regime. Our numerical analysis with experimentally achievable parameters confirms that robust high-order sideband generation and typical spectral structures with nonperturbative features can be created even under weak driven fields. The dependence of the high-order sideband generation on the atomic parameters are also discussed in detail, including the decay rate of the atoms and the coupling parameter between the atoms and the cavity field. We show that the cutoff order as well as the amplitude of the higher-order sidebands can be well tuned by the atomic coupling strength and the atomic decay rate. The proposed mechanism of enhancing optical nonlinearity is quite general and can be adopted to optomechanical systems with different types of cavity.

  7. Stability of various entanglements in the interaction between two two-level atoms with a quantized field under the influences of several decay sources

    Science.gov (United States)

    Valizadeh, Sh.; Tavassoly, M. K.; Yazdanpanah, N.

    2018-02-01

    In this paper the interaction between two two-level atoms with a single-mode quantized field is studied. To achieve exact information about the physical properties of the system, one should take into account various sources of dissipation such as photon leakage of cavity, spontaneous emission rate of atoms, internal thermal radiation of cavity and dipole-dipole interaction between the two atoms. In order to achieve the desired goals, we obtain the time evolution of the associated density operator by solving the time-dependent Lindblad equation corresponding to the system. Then, we evaluate the temporal behavior of total population inversion and quantum entanglement between the evolved subsystems, numerically. We clearly show that how the damping parameters affect on the dynamics of considered properties. By analyzing the numerical results, we observe that increasing each of the damping sources leads to faster decay of total population inversion. Also, it is observed that, after starting the interaction, the entanglement between one atom with other parts of the system as well as the entanglement between "atom-atom" subsystem and the "field", tend to some constant values very soon. Moreover, the stable values of entanglement are reduced via increasing the damping factor Γ A (ΓA^{(1)} = ΓA^{(2)} = ΓA ) where ΓA is the spontaneous emission rate of each atom. In addition, we find that by increasing the thermal photons, the entropies (entanglements) tend sooner to some increased stable values. Accordingly, we study the atom-atom entanglement by evaluating the concurrence under the influence of dissipation sources, too. At last, the effects of dissipation sources on the genuine tripartite entanglement between the three subsystems include of two two-level atoms and a quantized field are numerically studied. Due to the important role of stationary entanglement in quantum information processing, our results may provide useful hints for practical protocols which require

  8. Intensity profiles of superdeformed bands in Pb isotopes in a two-level mixing model

    International Nuclear Information System (INIS)

    Wilson, A. N.; Szigeti, S. S.; Rogers, J. I.; Davidson, P. M.; Cardamone, D. M.

    2009-01-01

    A recently developed two-level mixing model of the decay out of superdeformed bands is applied to examine the loss of flux from the yrast superdeformed bands in 192 Pb, 194 Pb, and 196 Pb. Probability distributions for decay to states at normal deformations are calculated at each level. The sensitivity of the results to parameters describing the levels at normal deformation and their coupling to levels in the superdeformed well is explored. It is found that except for narrow ranges of the interaction strength coupling the states, the amount of intensity lost is primarily determined by the ratio of γ decay widths in the normal and superdeformed wells. It is also found that while the model can accommodate the observed fractional intensity loss profiles for decay from bands at relatively high excitation, it cannot accommodate the similarly abrupt decay from bands at lower energies if standard estimates of the properties of the states in the first minimum are employed

  9. Comprehensive solutions to the Bloch equations and dynamical models for open two-level systems

    Science.gov (United States)

    Skinner, Thomas E.

    2018-01-01

    The Bloch equation and its variants constitute the fundamental dynamical model for arbitrary two-level systems. Many important processes, including those in more complicated systems, can be modeled and understood through the two-level approximation. It is therefore of widespread relevance, especially as it relates to understanding dissipative processes in current cutting-edge applications of quantum mechanics. Although the Bloch equation has been the subject of considerable analysis in the 70 years since its inception, there is still, perhaps surprisingly, significant work that can be done. This paper extends the scope of previous analyses. It provides a framework for more fully understanding the dynamics of dissipative two-level systems. A solution is derived that is compact, tractable, and completely general, in contrast to previous results. Any solution of the Bloch equation depends on three roots of a cubic polynomial that are crucial to the time dependence of the system. The roots are typically only sketched out qualitatively, with no indication of their dependence on the physical parameters of the problem. Degenerate roots, which modify the solutions, have been ignored altogether. Here the roots are obtained explicitly in terms of a single real-valued root that is expressed as a simple function of the system parameters. For the conventional Bloch equation, a simple graphical representation of this root is presented that makes evident the explicit time dependence of the system for each point in the parameter space. Several intuitive, visual models of system dynamics are developed. A Euclidean coordinate system is identified in which any generalized Bloch equation is separable, i.e., the sum of commuting rotation and relaxation operators. The time evolution in this frame is simply a rotation followed by relaxation at modified rates that play a role similar to the standard longitudinal and transverse rates. These rates are functions of the applied field, which

  10. Indoor Semantic Modelling for Routing: The Two-Level Routing Approach for Indoor Navigation

    Directory of Open Access Journals (Sweden)

    Liu Liu

    2017-11-01

    Full Text Available Humans perform many activities indoors and they show a growing need for indoor navigation, especially in unfamiliar buildings such as airports, museums and hospitals. Complexity of such buildings poses many challenges for building managers and visitors. Indoor navigation services play an important role in supporting these indoor activities. Indoor navigation covers extensive topics such as: 1 indoor positioning and localization; 2 indoor space representation for navigation model generation; 3 indoor routing computation; 4 human wayfinding behaviours; and 5 indoor guidance (e.g., textual directories. So far, a large number of studies of pedestrian indoor navigation have presented diverse navigation models and routing algorithms/methods. However, the major challenge is rarely referred to: how to represent the complex indoor environment for pedestrians and conduct routing according to the different roles and sizes of users. Such complex buildings contain irregular shapes, large open spaces, complicated obstacles and different types of passages. A navigation model can be very complicated if the indoors are accurately represented. Although most research demonstrates feasible indoor navigation models and related routing methods in regular buildings, the focus is still on a general navigation model for pedestrians who are simplified as circles. In fact, pedestrians represent different sizes, motion abilities and preferences (e.g., described in user profiles, which should be reflected in navigation models and be considered for indoor routing (e.g., relevant Spaces of Interest and Points of Interest. In order to address this challenge, this thesis proposes an innovative indoor modelling and routing approach – two-level routing. It specially targets the case of routing in complex buildings for distinct users. The conceptual (first level uses general free indoor spaces: this is represented by the logical network whose nodes represent the spaces and edges

  11. Generalized Heine–Stieltjes and Van Vleck polynomials associated with two-level, integrable BCS models

    International Nuclear Information System (INIS)

    Marquette, Ian; Links, Jon

    2012-01-01

    We study the Bethe ansatz/ordinary differential equation (BA/ODE) correspondence for Bethe ansatz equations that belong to a certain class of coupled, nonlinear, algebraic equations. Through this approach we numerically obtain the generalized Heine–Stieltjes and Van Vleck polynomials in the degenerate, two-level limit for four cases of integrable Bardeen–Cooper–Schrieffer (BCS) pairing models. These are the s-wave pairing model, the p + ip-wave pairing model, the p + ip pairing model coupled to a bosonic molecular pair degree of freedom, and a newly introduced extended d + id-wave pairing model with additional interactions. The zeros of the generalized Heine–Stieltjes polynomials provide solutions of the corresponding Bethe ansatz equations. We compare the roots of the ground states with curves obtained from the solution of a singular integral equation approximation, which allows for a characterization of ground-state phases in these systems. Our techniques also permit the computation of the roots of the excited states. These results illustrate how the BA/ODE correspondence can be used to provide new numerical methods to study a variety of integrable systems. (paper)

  12. Effects of an applied low frequency field on the dynamics of a two-level atom interacting with a single-mode field

    International Nuclear Information System (INIS)

    Xun-Wei, Xu; Nian-Hua, Liu

    2010-01-01

    The effects of an applied low frequency field on the dynamics of a two-level atom interacting with a single-mode field are investigated. It is shown that the time evolution of the atomic population is mainly controlled by the coupling constants and the frequency of the low frequency field, which leads to a low frequency modulation function for the time evolution of the upper state population. The amplitude of the modulation function becomes larger as the coupling constants increase. The frequency of the modulation function is proportional to the frequency of the low frequency field, and decreases with increasing coupling constant. (classical areas of phenomenology)

  13. Quantum gate for Q switching in monolithic photonic-band-gap cavities containing two-level atoms

    International Nuclear Information System (INIS)

    Greentree, Andrew D.; Prawer, Steven; Hollenberg, Lloyd C. L.; Salzman, J.

    2006-01-01

    Photonic-band-gap cavities are prime solid-state systems to investigate light-matter interactions in the strong coupling regime. However, as the cavity is defined by the geometry of the periodic dielectric pattern, cavity control in a monolithic structure can be problematic. Thus, either the state coherence is limited by the read-out channel, or in a high-Q cavity, it is nearly decoupled from the external world, making measurement of the state extremely challenging. We present here a method for ameliorating these difficulties by using a coupled cavity arrangement, where one cavity acts as a switch for the other cavity, tuned by control of the atomic transition

  14. Robust Methods for Moderation Analysis with a Two-Level Regression Model.

    Science.gov (United States)

    Yang, Miao; Yuan, Ke-Hai

    2016-01-01

    Moderation analysis has many applications in social sciences. Most widely used estimation methods for moderation analysis assume that errors are normally distributed and homoscedastic. When these assumptions are not met, the results from a classical moderation analysis can be misleading. For more reliable moderation analysis, this article proposes two robust methods with a two-level regression model when the predictors do not contain measurement error. One method is based on maximum likelihood with Student's t distribution and the other is based on M-estimators with Huber-type weights. An algorithm for obtaining the robust estimators is developed. Consistent estimates of standard errors of the robust estimators are provided. The robust approaches are compared against normal-distribution-based maximum likelihood (NML) with respect to power and accuracy of parameter estimates through a simulation study. Results show that the robust approaches outperform NML under various distributional conditions. Application of the robust methods is illustrated through a real data example. An R program is developed and documented to facilitate the application of the robust methods.

  15. Low-frequency-field-induced spontaneous-emission interference in a two-level atom placed in an anisotropic photonic crystal

    International Nuclear Information System (INIS)

    Li Gaoxiang; Evers, Joerg; Keitel, Christoph H

    2005-01-01

    We investigate the spontaneous-emission properties of a two-level atom embedded in a three-dimensional anisotropic photonic crystal. In addition to the modified density of states, the atom is driven by a coherent intense low-frequency field (LFF), which creates additional multiphoton decay channels with the exchange of two low-frequency photons and one spontaneous photon during an atomic transition. Due to the low frequency of the applied field, the various transition pathways may interfere with each other and thus give rise to a modified system dynamics. We find that even if all the atomic (bare and induced) transition frequencies are in the conducting band of the photonic crystal, there still may exist a photon-atom bound state in coexistence with propagating modes. The system also allows us to generate narrow lines in the spontaneous-emission spectrum. This spectrum is a function of the distance of the observer from the atom due to the band gap in the photonic crystal. The system properties depend on three characteristic frequencies, which are influenced by quantum interference effects. Thus these results can be attributed to a combination of interference and band-gap effects

  16. A two level mutation-selection model of cultural evolution and diversity.

    Science.gov (United States)

    Salazar-Ciudad, Isaac

    2010-11-21

    Cultural evolution is a complex process that can happen at several levels. At the level of individuals in a population, each human bears a set of cultural traits that he or she can transmit to its offspring (vertical transmission) or to other members of his or her society (horizontal transmission). The relative frequency of a cultural trait in a population or society can thus increase or decrease with the relative reproductive success of its bearers (individual's level) or the relative success of transmission (called the idea's level). This article presents a mathematical model on the interplay between these two levels. The first aim of this article is to explore when cultural evolution is driven by the idea's level, when it is driven by the individual's level and when it is driven by both. These three possibilities are explored in relation to (a) the amount of interchange of cultural traits between individuals, (b) the selective pressure acting on individuals, (c) the rate of production of new cultural traits, (d) the individual's capacity to remember cultural traits and to the population size. The aim is to explore the conditions in which cultural evolution does not lead to a better adaptation of individuals to the environment. This is to contrast the spread of fitness-enhancing ideas, which make individual bearers better adapted to the environment, to the spread of "selfish" ideas, which spread well simply because they are easy to remember but do not help their individual bearers (and may even hurt them). At the same time this article explores in which conditions the adaptation of individuals is maximal. The second aim is to explore how these factors affect cultural diversity, or the amount of different cultural traits in a population. This study suggests that a larger interchange of cultural traits between populations could lead to cultural evolution not improving the adaptation of individuals to their environment and to a decrease of cultural diversity

  17. Entanglement and Other Nonclassical Properties of Two Two-Level Atoms Interacting with a Two-Mode Binomial Field: Constant and Intensity-Dependent Coupling Regimes

    International Nuclear Information System (INIS)

    Tavassoly, M.K.; Hekmatara, H.

    2015-01-01

    In this paper, we consider the interaction between two two-level atoms and a two-mode binomial field with a general intensity-dependent coupling regime. The outlined dynamical problem has explicit analytical solution, by which we can evaluate a few of its physical features of interest. To achieve the purpose of the paper, after choosing a particular nonlinearity function, we investigate the quantum statistics, atomic population inversion and at last the linear entropy of the atom-field system which is a good measure for the degree of entanglement. In detail, the effects of binomial field parameters, in addition to different initial atomic states on the temporal behavior of the mentioned quantities have been analyzed. The results show that, the values of binomial field parameters and the initial state of the two atoms influence on the nonclassical effects in the obtained states through which one can tune the nonclassicality criteria appropriately. Setting intensity-dependent coupling function equal to 1 reduces the results to the constant coupling case. By comparing the latter case with the nonlinear regime, we will observe that the nonlinearity disappears the pattern of collapse-revival phenomenon in the evolution of Mandel parameter and population inversion (which can be seen in the linear case with constant coupling), however, more typical collapse-revivals will be appeared for the cross-correlation function in the nonlinear case. Finally, in both linear and nonlinear regime, the entropy remains less than (but close to) 0.5. In other words the particular chosen nonlinearity does not critically affect on the entropy of the system. (paper)

  18. Two-Level Hierarchical FEM Method for Modeling Passive Microwave Devices

    Science.gov (United States)

    Polstyanko, Sergey V.; Lee, Jin-Fa

    1998-03-01

    In recent years multigrid methods have been proven to be very efficient for solving large systems of linear equations resulting from the discretization of positive definite differential equations by either the finite difference method or theh-version of the finite element method. In this paper an iterative method of the multiple level type is proposed for solving systems of algebraic equations which arise from thep-version of the finite element analysis applied to indefinite problems. A two-levelV-cycle algorithm has been implemented and studied with a Gauss-Seidel iterative scheme used as a smoother. The convergence of the method has been investigated, and numerical results for a number of numerical examples are presented.

  19. Quantum Statistical Properties of the Codirectional Kerr Nonlinear Coupler in Terms of su (2 ) Lie Group in Interaction with a Two-level Atom

    Science.gov (United States)

    Abdalla, M. Sebawe; Khalil, E. M.; Obada, A. S.-F.

    2017-08-01

    The problem of the codirectional Kerr coupler has been considered several times from different point of view. In the present paper we introduce the interaction between a two-level atom and the codirectional Kerr nonlinear coupler in terms of su (2 ) Lie algebra. Under certain conditions we have adjusted the Kerr coupler and consequently we have managed to handle the problem. The wave function is obtained by using the evolution operator where the Heisnberg equation of motion is invoked to get the constants of the motion. We note that the Kerr parameter χ as well as the quantum number j plays the role of controlling the atomic inversion behavior. Also the maximum entanglement occurs after a short period of time when χ = 0. On the other hand for the entropy and the variance squeezing we observe that there is exchange between the quadrature variances. Furthermore, the variation in the quantum number j as well as in the parameter χ leads to increase or decrease in the number of fluctuations. Finally we examined the second order correlation function where classical and nonclassical phenomena are observed.

  20. Two-level mixed modeling of longitudinal pedigree data for genetic association analysis

    DEFF Research Database (Denmark)

    Tan, Q.

    2013-01-01

    of follow-up. Approaches have been proposed to integrate kinship correlation into the mixed effect models to explicitly model the genetic relationship which have been proven as an efficient way for dealing with sample clustering in pedigree data. Although useful for adjusting relatedness in the mixed...... assess the genetic associations with the mean level and the rate of change in a phenotype both with kinship correlation integrated in the mixed effect models. We apply our method to longitudinal pedigree data to estimate the genetic effects on systolic blood pressure measured over time in large pedigrees......Genetic association analysis on complex phenotypes under a longitudinal design involving pedigrees encounters the problem of correlation within pedigrees which could affect statistical assessment of the genetic effects on both the mean level of the phenotype and its rate of change over the time...

  1. A new atomic model

    International Nuclear Information System (INIS)

    Petrescu, Florian Ion

    2012-01-01

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

  2. A new atomic model

    Energy Technology Data Exchange (ETDEWEB)

    Petrescu, Florian Ion

    2012-07-01

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

  3. Accelerating NLTE radiative transfer by means of the Forth-and-Back Implicit Lambda Iteration: A two-level atom line formation in 2D Cartesian coordinates

    Science.gov (United States)

    Milić, Ivan; Atanacković, Olga

    2014-10-01

    State-of-the-art methods in multidimensional NLTE radiative transfer are based on the use of local approximate lambda operator within either Jacobi or Gauss-Seidel iterative schemes. Here we propose another approach to the solution of 2D NLTE RT problems, Forth-and-Back Implicit Lambda Iteration (FBILI), developed earlier for 1D geometry. In order to present the method and examine its convergence properties we use the well-known instance of the two-level atom line formation with complete frequency redistribution. In the formal solution of the RT equation we employ short characteristics with two-point algorithm. Using an implicit representation of the source function in the computation of the specific intensities, we compute and store the coefficients of the linear relations J=a+bS between the mean intensity J and the corresponding source function S. The use of iteration factors in the ‘local’ coefficients of these implicit relations in two ‘inward’ sweeps of 2D grid, along with the update of the source function in other two ‘outward’ sweeps leads to four times faster solution than the Jacobi’s one. Moreover, the update made in all four consecutive sweeps of the grid leads to an acceleration by a factor of 6-7 compared to the Jacobi iterative scheme.

  4. An EOQ Model with Stock-Dependent Demand under Two Levels of Trade Credit and Time Value of Money

    OpenAIRE

    H.A.O. Jia-Qin; M.O. Jiangtao

    2013-01-01

    Since the value of money changes with time, it is necessary to take account of the influence of time factor in making the replenishment policy. In this study, to investigate the influence of the time value of money to the inventory strategy, an inventory system for deteriorating items with stock-dependent demand is investigated under two levels of trade credit. The method to efficiently determine the optimal cycle time is presented. Numerical examples are provided to demonstrate the model and...

  5. The EPQ model under conditions of two levels of trade credit and limited storage capacity in supply chain management

    Science.gov (United States)

    Chung, Kun-Jen

    2013-09-01

    An inventory problem involves a lot of factors influencing inventory decisions. To understand it, the traditional economic production quantity (EPQ) model plays rather important role for inventory analysis. Although the traditional EPQ models are still widely used in industry, practitioners frequently question validities of assumptions of these models such that their use encounters challenges and difficulties. So, this article tries to present a new inventory model by considering two levels of trade credit, finite replenishment rate and limited storage capacity together to relax the basic assumptions of the traditional EPQ model to improve the environment of the use of it. Keeping in mind cost-minimisation strategy, four easy-to-use theorems are developed to characterise the optimal solution. Finally, the sensitivity analyses are executed to investigate the effects of the various parameters on ordering policies and the annual total relevant costs of the inventory system.

  6. An Economic Order Quantity Model with Completely Backordering and Nondecreasing Demand under Two-Level Trade Credit

    Directory of Open Access Journals (Sweden)

    Zohreh Molamohamadi

    2014-01-01

    Full Text Available In the traditional inventory system, it was implicitly assumed that the buyer pays to the seller as soon as he receives the items. In today’s competitive industry, however, the seller usually offers the buyer a delay period to settle the account of the goods. Not only the seller but also the buyer may apply trade credit as a strategic tool to stimulate his customers’ demands. This paper investigates the effects of the latter policy, two-level trade credit, on a retailer’s optimal ordering decisions within the economic order quantity framework and allowable shortages. Unlike most of the previous studies, the demand function of the customers is considered to increase with time. The objective of the retailer’s inventory model is to maximize the profit. The replenishment decisions optimally are obtained using genetic algorithm. Two special cases of the proposed model are discussed and the impacts of parameters on the decision variables are finally investigated. Numerical examples demonstrate the profitability of the developed two-level supply chain with backorder.

  7. Supply chain model with price- and trade credit-sensitive demand under two-level permissible delay in payments

    Science.gov (United States)

    Giri, B. C.; Maiti, T.

    2013-05-01

    This article develops a single-manufacturer and single-retailer supply chain model under two-level permissible delay in payments when the manufacturer follows a lot-for-lot policy in response to the retailer's demand. The manufacturer offers a trade credit period to the retailer with the contract that the retailer must share a fraction of the profit earned during the trade credit period. On the other hand, the retailer provides his customer a partial trade credit which is less than that of the manufacturer. The demand at the retailer is assumed to be dependent on the selling price and the trade credit period offered to the customers. The average net profit of the supply chain is derived and an algorithm for finding the optimal solution is developed. Numerical examples are given to demonstrate the coordination policy of the supply chain and examine the sensitivity of key model-parameters.

  8. A preventive maintenance model with a two-level inspection policy based on a three-stage failure process

    International Nuclear Information System (INIS)

    Wang, Wenbin; Zhao, Fei; Peng, Rui

    2014-01-01

    Inspection is always an important preventive maintenance (PM) activity and can have different depths and cover all or part of plant systems. This paper introduces a two-level inspection policy model for a single component plant system based on a three-stage failure process. Such a failure process divides the system′s life into three stages: good, minor defective and severe defective stages. The first level of inspection, the minor inspection, can only identify the minor defective stage with a certain probability, but can always reveal the severe defective stage. The major inspection can however identify both defective stages perfectly. Once the system is found to be in the minor defective stage, a shortened inspection interval is adopted. If however the system is found to be in the severe defective stage, we may delay the maintenance action if the time to the next planned PM window is less than a threshold level, but otherwise, replace immediately. This corresponds to the well adopted maintenance policy in practice such as periodic inspections with planned PMs. A numerical example is presented to demonstrate the proposed model by comparing with other models. - Highlights: • The system′s deterioration goes through a three-stage process, namely, normal, minor defective and severe defective. • Two levels of inspections are proposed, e.g., minor and major inspections. • Once the minor defective stage is found, instead of taking a maintenance action, a shortened inspection interval is recommended. • When the severe defective stage is found, we delay the maintenance according to the threshold to the next PM. • The decision variables are the inspection intervals and the threshold to PM

  9. Evolution of the field quantum entropy and entanglement in a system of multimode light field interacting resonantly with a two-level atom through N_j-degenerate N~Σ-photon process

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The time evolution of the field quantum entropy and entanglement in a system of multi-mode coherent light field resonantly interacting with a two-level atom by de-generating the multi-photon process is studied by utilizing the Von Neumann re-duced entropy theory,and the analytical expressions of the quantum entropy of the multimode field and the numerical calculation results for three-mode field inter-acting with the atom are obtained. Our attention focuses on the discussion of the influences of the initial average photon number,the atomic distribution angle and the phase angle of the atom dipole on the evolution of the quantum field entropy and entanglement. The results obtained from the numerical calculation indicate that: the stronger the quantum field is,the weaker the entanglement between the quan-tum field and the atom will be,and when the field is strong enough,the two sub-systems may be in a disentangled state all the time; the quantum field entropy is strongly dependent on the atomic distribution angle,namely,the quantum field and the two-level atom are always in the entangled state,and are nearly stable at maximum entanglement after a short time of vibration; the larger the atomic dis-tribution angle is,the shorter the time for the field quantum entropy to evolve its maximum value is; the phase angles of the atom dipole almost have no influences on the entanglement between the quantum field and the two-level atom. Entangled states or pure states based on these properties of the field quantum entropy can be prepared.

  10. Strategic production modeling for defective items with imperfect inspection process, rework, and sales return under two-level trade credit

    Directory of Open Access Journals (Sweden)

    Aditi Khanna

    2017-01-01

    Full Text Available Quality decisions are one of the major decisions in inventory management. It affects customer’s demand, loyalty and customer satisfaction and also inventory costs. Every manufacturing process is inherent to have some chance causes of variation which may lead to some defectives in the lot. So, in order to cater the customers with faultless products, an inspection process is inevitable, which may also be prone to errors. Thus for an operations manager, maintaining the quality of the lot and the screening process becomes a challenging task, when his objective is to determine the optimal order quantity for the inventory system. Besides these operational tasks, the goal is also to increase the customer base which eventually leads to higher profits. So, as a promotional tool, trade credit is being offered by both the retailer and supplier to their respective customers to encourage more frequent and higher volume purchases. Thus taking into account of these facts, a strategic production model is formulated here to study the combined effects of imperfect quality items, faulty inspection process, rework process, sales return under two level trade credit. The present study is a general framework for many articles and classical EPQ model. An analytical method is employed which jointly optimizes the retailer’s credit period and order quantity, so as to maximize the expected total profit per unit time. To study the behavior and application of the model, a numerical example has been cited and a comprehensive sensitivity analysis has been performed. The model can be widely applicable in manufacturing industries like textile, footwear, plastics, electronics, furniture etc.

  11. A two-level discount model for coordinating a decentralized supply chain considering stochastic price-sensitive demand

    Science.gov (United States)

    Heydari, Jafar; Norouzinasab, Yousef

    2015-12-01

    In this paper, a discount model is proposed to coordinate pricing and ordering decisions in a two-echelon supply chain (SC). Demand is stochastic and price sensitive while lead times are fixed. Decentralized decision making where downstream decides on selling price and order size is investigated. Then, joint pricing and ordering decisions are extracted where both members act as a single entity aim to maximize whole SC profit. Finally, a coordination mechanism based on quantity discount is proposed to coordinate both pricing and ordering decisions simultaneously. The proposed two-level discount policy can be characterized from two aspects: (1) marketing viewpoint: a retail price discount to increase the demand, and (2) operations management viewpoint: a wholesale price discount to induce the retailer to adjust its order quantity and selling price jointly. Results of numerical experiments demonstrate that the proposed policy is suitable to coordinate SC and improve the profitability of SC as well as all SC members in comparison with decentralized decision making.

  12. Ordering policies of a deteriorating item in an EOQ model with backorder under two-level partial trade credit

    Science.gov (United States)

    Molamohamadi, Zohreh; Arshizadeh, Rahman; Ismail, Napsiah

    2015-05-01

    In the classical inventory model, it was assumed that the retailer must settle the accounts of the purchased items as soon as they are received. In practice, however, the supplier usually offers a full or partial delay period to the retailer to pay for the amount of the purchasing costs. In the partial trade credit contract, which is mostly applied to avoid non-payment risks, the retailer must pay for a portion of the purchased goods at the time of ordering and may delay settling the rest until the end of the predefined agreed upon period, so-called credit period. This paper assumes a two-level partial trade credit where both supplier and retailer offer a partial trade credit to their downstream members. The objective here is to determine the retailer's ordering policy of a deteriorating item by formulating his economic order quantity (EOQ) inventory system with backorder as a cost minimization problem. The sensitivity of the variables on different parameters has been also analyzed by applying numerical examples.

  13. Power and polarization dependences of ultra-narrow electromagnetically induced absorption (EIA) spectra of 85 Rb atoms in degenerate two-level system

    Science.gov (United States)

    Qureshi, Muhammad Mohsin; Rehman, Hafeez Ur; Noh, Heung-Ryoul; Kim, Jin-Tae

    2016-05-01

    We have investigated ultra-narrow EIA spectral features with respect to variations of polarizations and powers of pump laser beam in a degenerate two-level system of the transition of 85 Rb D2 transition line. Polarizations of the probe laser beam in two separate experiments were fixed at right circular and horizontal linear polarizations, respectively while the polarizations of the pump lasers were varied from initial polarizations same as the probe laser beams to orthogonal to probe polarizations. One homemade laser combined with AOMs was used to the pump and probe laser beams instead of two different lasers to overcome broad linewidths of the homemade lasers. Theoretically, probe absorption coefficients have been calculated from optical Bloch equations of the degenerate two level system prepared by a pump laser beam. In the case of the circular polarization, EIA signal was obtained as expected theoretically although both pump and probe beams have same polarization. The EIA signal become smaller as power increases and polarizations of the pump and probe beams were same. When the polarization of the pump beam was linear polarization, maximum EIA signal was obtained theoretically and experimentally. Experimental EIA spectral shapes with respect to variations of the pump beam polarization shows similar trends as the theoretical results.

  14. Coherent response of a two-level atom to a signal field with account of suppression of phase relaxation by a strong field

    International Nuclear Information System (INIS)

    Grishanin, B.A.; Shatalova, G.G.

    1984-01-01

    Calculation is made of a coherent part of response to a weak test field of an atom located in a strong resonance field. The latter bads to a suppression of phase relaxation. This response is shown to appear both at a test field freq uency ω and at a combination frequency 2ωsub(l)-ω, where ωsub(l) is a resona nce field frequency. The spectrum of test field absorption by such a system has a symmetric form and consist of two parts, one of which corresponds to a test f ield absorption and another - to its amplification

  15. PSCAD modeling of a two-level space vector pulse width modulation algorithm for power electronics education

    Directory of Open Access Journals (Sweden)

    Ahmet Mete Vural

    2016-09-01

    Full Text Available This paper presents the design details of a two-level space vector pulse width modulation algorithm in PSCAD that is able to generate pulses for three-phase two-level DC/AC converters with two different switching patterns. The presented FORTRAN code is generic and can be easily modified to meet many other kinds of space vector modulation strategies. The code is also editable for hardware programming. The new component is tested and verified by comparing its output as six gating signals with those of a similar component in MATLAB library. Moreover the component is used to generate digital signals for closed-loop control of STATCOM for reactive power compensation in PSCAD. This add-on can be an effective tool to give students better understanding of the space vector modulation algorithm for different control tasks in power electronics area, and can motivate them for learning.

  16. Atom-in-jellium models

    International Nuclear Information System (INIS)

    Liberman, D.A.

    1985-01-01

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

  17. Optical resonance and two-level atoms

    CERN Document Server

    Allen, L

    1987-01-01

    ""Coherent and lucid…a valuable summary of a subject to which [the authors] have made significant contributions by their own research."" - Contemporary PhysicsOffering an admirably clear account of the basic principles behind all quantum optical resonance phenomena, and hailed as a valuable contribution to the literature of nonlinear optics, this distinguished work provides graduate students and research physicists probing fields such as laser physics, quantum optics, nonlinear optics, quantum electronics, and resonance optics an ideal introduction to the study of the interaction of electroma

  18. An Analysis of Turkey's PISA 2015 Results Using Two-Level Hierarchical Linear Modelling

    Science.gov (United States)

    Atas, Dogu; Karadag, Özge

    2017-01-01

    In the field of education, most of the data collected are multi-level structured. Cities, city based schools, school based classes and finally students in the classrooms constitute a hierarchical structure. Hierarchical linear models give more accurate results compared to standard models when the data set has a structure going far as individuals,…

  19. Empirical atom model of Vegard's law

    International Nuclear Information System (INIS)

    Zhang, Lei; Li, Shichun

    2014-01-01

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

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

    International Nuclear Information System (INIS)

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

    2001-01-01

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

  1. Bridging the Gap Between the Social and the Technical: The Enrolment of Socio-Technical Information Architects to Cope with the Two-Level Model of EPR Systems.

    Science.gov (United States)

    Pedersen, Rune

    2017-01-01

    This is a project proposal derived from an urge to re-define the governance of ICT in healthcare towards regional and national standardization of the patient pathways. The focus is on a two-levelled approach for governing EPR systems where the clinicians' model structured variables and patient pathways. The overall goal is a patient centric EPR portfolio. This paper define and enlighten the need for establishing the socio- technical architect role necessary to obtain the capabilities of a modern structured EPR system. Clinicians are not capable to moderate between the technical and the clinical.

  2. A two-level model of rise time in quantum cascade laser materials applied to 5 micron, 9 micron and terahertz-range wavelengths

    International Nuclear Information System (INIS)

    Webb, J F; Yong, K S C; Haldar, M K

    2014-01-01

    An equivalent circuit simulation of a two-level rate equation model for quantum cascade laser (QCL) materials is used to study the turn on delay and rise time for three QCLs with 5 micron, 9 micron and terahertz-range wavelengths. In order to do this it is necessary that the model can deal with large signal responses and not be restricted to small signal responses; the model used here is capable of this. The effect of varying some of the characteristic times in the model is also investigated. The comparison of the terahertz wave QCL with the others is particularly important given the increased interest in terahertz sources which have a large range of important applications, such as in medical imaging

  3. Optimal replenishment and credit policy in supply chain inventory model under two levels of trade credit with time- and credit-sensitive demand involving default risk

    Science.gov (United States)

    Mahata, Puspita; Mahata, Gour Chandra; Kumar De, Sujit

    2018-03-01

    Traditional supply chain inventory modes with trade credit usually only assumed that the up-stream suppliers offered the down-stream retailers a fixed credit period. However, in practice the retailers will also provide a credit period to customers to promote the market competition. In this paper, we formulate an optimal supply chain inventory model under two levels of trade credit policy with default risk consideration. Here, the demand is assumed to be credit-sensitive and increasing function of time. The major objective is to determine the retailer's optimal credit period and cycle time such that the total profit per unit time is maximized. The existence and uniqueness of the optimal solution to the presented model are examined, and an easy method is also shown to find the optimal inventory policies of the considered problem. Finally, numerical examples and sensitive analysis are presented to illustrate the developed model and to provide some managerial insights.

  4. Decay-out from low-lying superdeformed bands in Pb isotopes: Tunneling widths in a two-level mixing model

    International Nuclear Information System (INIS)

    Wilson, A.N.; Davidson, P.M.

    2004-01-01

    A recently developed two-level mixing model of superdeformed decay is applied to evaluate the tunneling width between the superdeformed and normally deformed potential wells in 192 Pb and 194 Pb. Estimates are made of level densities and γ decay widths for levels in the normally deformed well, which are required for evaluation of the model. Experimental quasicontinuum results are used to suggest a spin-dependent reduction of the energy gap in the level spectrum, resulting in approximately constant level densities and decay widths in the normal well over the decay-out region for each isotope. However, it transpires that the model's prediction of the tunneling width is nearly independent of the normally deformed state widths for both isotopes. This observation is used to extract potential barrier heights for the two nuclei that depend mainly on experimentally determined values

  5. Collective vs atomic models of the hadrons

    International Nuclear Information System (INIS)

    Stokar, S.

    1983-02-01

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

  6. The balance of kinetic and total energy simulated by the OSU two-level atmospheric general circulation model for January and July

    Science.gov (United States)

    Wang, J.-T.; Gates, W. L.; Kim, J.-W.

    1984-01-01

    A three-year simulation which prescribes seasonally varying solar radiation and sea surface temperature is the basis of the present study of the horizontal structure of the balances of kinetic and total energy simulated by Oregon State University's two-level atmospheric general circulation model. Mechanisms responsible for the local energy changes are identified, and the energy balance requirement's fulfilment is examined. In January, the vertical integral of the total energy shows large amounts of external heating over the North Pacific and Atlantic, together with cooling over most of the land area of the Northern Hemisphere. In July, an overall seasonal reversal is found. Both seasons are also characterized by strong energy flux divergence in the tropics, in association with the poleward transport of heat and momentum.

  7. The optical model in atomic physics

    International Nuclear Information System (INIS)

    McCarthy, I.E.

    1978-01-01

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

  8. Modeling Atom Probe Tomography: A review

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-12-15

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

  9. Production inventory model for two-level trade credit financing under the effect of preservation technology and learning in supply chain

    Directory of Open Access Journals (Sweden)

    Sunil Kumar

    2015-12-01

    Full Text Available The present study investigated the inventory model for a retailer under two levels of trade credit to reflect the supply chain management. Supplier offers trade credit period of M to the retailer while in turn retailer provides a trade credit period of N to his/her customers. The supplier is willing to provide the retailer a full trade credit period for payments and the retailer offers the partial trade credit period to his/her customers. Here, selling items are considered as perishable items such as fruits, fresh fishes, gasoline, photographic films, etc. so that its potential worth decreases. It is assumed that decay in potential worth of items can be increased by using preservation technology. The demand is considered as the function of selling price and trade credit. Ordering cost can be reducing due to learning by doing phenomenon. By applying convex fractional programming results, we obtain necessary and sufficient conditions of an optimal solution. Some theorems are developed to determine retailer’s optimal ordering policies and numerical examples are given to illustrate these theorems. In addition, some managerial insights from the numerical examples are also concluded.

  10. Hydrogen atom model for nucleon and pion

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

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

  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. Comment on atomic independent-particle models

    International Nuclear Information System (INIS)

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

    1975-01-01

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

  13. An atomic model of the Big Bang

    Science.gov (United States)

    Lasukov, V. V.

    2013-03-01

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

  14. A Two-Level Optimal Scheduling Strategy for Central Air-Conditioners Based on Metal Model with Comprehensive State-Queueing Control Models

    Directory of Open Access Journals (Sweden)

    Yebai Qi

    2017-12-01

    Full Text Available Unlike some thermostatically controlled appliances (TCAs with small capacities, Central Air-conditioner (CAC has huge potential for demand response because of its large capacity. This paper presents a new CAC control strategy under multiple constraints. The CAC is modeled by three main modules: CAC central unit, water pumps, and temperature simulation of terminal users. The CAC’s power consumption is mainly determined by users’ load ratio. As the information and communication system have become the central nervous system of the smart grid, big data analysis is of great significance. Assuming that reliable two-way communication systems are preset, an integrated parameter priority list (IPPL control strategy is used to control and monitor CAC. A new intelligent algorithm, Space Exploration and Unimodal Region Elimination (SEUMRE algorithm, is introduced for solving the optimization problem of demand response targets generation under multiple constraints with the help of big data analysis. In this paper, influences and constrain factors, such as price and users’ comfortable levels are taken into account to satisfy the need of actual situation. Simulation results show that the proposed approach, when comparing with other typical optimization algorithms, yields better performances and efficiency.

  15. Parametric resonances in the amplitude-modulated probe-field absorption spectrum of a two-level atom driven by a resonance amplitude- and phase-modulated pumping field

    International Nuclear Information System (INIS)

    Sushilov, N.V.; Kholodkevich, E.D.

    1995-01-01

    An analytical expression is derived for the polarization induced by a weak probe field with periodically modulated amplitude in a two-level medium saturated by a strong amplitude-and phase-modulated resonance field. It is shown that the absorption spectrum of the probe field includes parametric resonances, the maxima corresponding to the condition δ= 2nΓ-Ω w and the minima to that of δ= (2n + 1)Γ- w , where δ is the probe-field detuning front the resonance frequency, Ω w is the modulation frequency of the probe-field amplitude, and Γ is the transition line width, n = 1, 2, 3, hor-ellipsis. At the specific modulation parameters, a substantial region of negative values (i.e., the region of amplification without the population inversion) exists in the absorption spectrum of the probe field

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

    Science.gov (United States)

    Cipolla, Laura; Ferrari, Lia A.

    2016-01-01

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

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

    Science.gov (United States)

    Melezhik, Vladimir S.

    2018-02-01

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

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

    Institute of Scientific and Technical Information of China (English)

    李春先; 方卯发; 等

    2003-01-01

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

  19. An enlarged superfluid model of atomic nucleus

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Horoi, M.

    1989-01-01

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

  20. Atomic data for integrated tokamak modelling

    International Nuclear Information System (INIS)

    Toekesi, K.

    2013-01-01

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

  1. 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.

  2. Atomistic study of two-level systems in amorphous silica

    Science.gov (United States)

    Damart, T.; Rodney, D.

    2018-01-01

    Internal friction is analyzed in an atomic-scale model of amorphous silica. The potential energy landscape of more than 100 glasses is explored to identify a sample of about 700 two-level systems (TLSs). We discuss the properties of TLSs, particularly their energy asymmetry and barrier as well as their deformation potential, computed as longitudinal and transverse averages of the full deformation potential tensors. The discrete sampling is used to predict dissipation in the classical regime. Comparison with experimental data shows a better agreement with poorly relaxed thin films than well relaxed vitreous silica, as expected from the large quench rates used to produce numerical glasses. The TLSs are categorized in three types that are shown to affect dissipation in different temperature ranges. The sampling is also used to discuss critically the usual approximations employed in the literature to represent the statistical properties of TLSs.

  3. Modeling the dynamics of multipartite quantum systems created departing from two-level systems using general local and non-local interactions

    Science.gov (United States)

    Delgado, Francisco

    2017-12-01

    Quantum information is an emergent area merging physics, mathematics, computer science and engineering. To reach its technological goals, it is requiring adequate approaches to understand how to combine physical restrictions, computational approaches and technological requirements to get functional universal quantum information processing. This work presents the modeling and the analysis of certain general type of Hamiltonian representing several physical systems used in quantum information and establishing a dynamics reduction in a natural grammar for bipartite processing based on entangled states.

  4. Empirical atom model of Vegard's law

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-02-01

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

  5. Development of an integrated model for energy systems planning and carbon dioxide mitigation under uncertainty - Tradeoffs between two-level decision makers.

    Science.gov (United States)

    Jin, S W; Li, Y P; Xu, L P

    2018-07-01

    A bi-level fuzzy programming (BFLP) method was developed for energy systems planning (ESP) and carbon dioxide (CO 2 ) mitigation under uncertainty. BFLP could handle fuzzy information and leader-follower problem in decision-making processes. It could also address the tradeoffs among different decision makers in two decision-making levels through prioritizing the most important goal. Then, a BFLP-ESP model was formulated for planning energy system of Beijing, in which the upper-level objective is to minimize CO 2 emission and the lower-level objective is to minimize the system cost. Results provided a range of decision alternatives that corresponded to a tradeoff between system optimality and reliability under uncertainty. Compared to the single-level model with a target to minimize system cost, the amounts of pollutant/CO 2 emissions from BFLP-ESP were reduced since the study system would prefer more clean energies (i.e. natural gas, LPG and electricity) to replace coal fuel. Decision alternatives from BFLP were more beneficial for supporting Beijing to adjust its energy mix and enact its emission-abatement policy. Results also revealed that the low-carbon policy for power plants (e.g., shutting down all coal-fired power plants) could lead to a potentially increment of imported energy for Beijing, which would increase the risk of energy shortage. The findings could help decision makers analyze the interactions between different stakeholders in ESP and provide useful information for policy design under uncertainty. Copyright © 2018 Elsevier Inc. All rights reserved.

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

    Science.gov (United States)

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

    2018-06-01

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

  7. Atoms

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  8. A model for the physical adsorption of atomic hydrogen

    NARCIS (Netherlands)

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

    1979-01-01

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

  9. Darboux transformation for two-level system

    Energy Technology Data Exchange (ETDEWEB)

    Bagrov, V.; Baldiotti, M.; Gitman, D.; Shamshutdinova, V. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318-CEP, 05315-970 Sao Paulo, S.P. (Brazil)

    2005-06-01

    We develop the Darboux procedure for the case of the two-level system. In particular, it is demonstrated that one can construct the Darboux intertwining operator that does not violate the specific structure of the equations of the two-level system, transforming only one real potential into another real potential. We apply the obtained Darboux transformation to known exact solutions of the two-level system. Thus, we find three classes of new solutions for the two-level system and the corresponding new potentials that allow such solutions. (Abstract Copyright [2005], Wiley Periodicals, Inc.)

  10. Multimode quantum model of a cw atom laser

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  11. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

  12. Four-parameter analytical local model potential for atoms

    International Nuclear Information System (INIS)

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

    2009-01-01

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

  13. Two-Level Semantics and Code Generation

    DEFF Research Database (Denmark)

    Nielson, Flemming; Nielson, Hanne Riis

    1988-01-01

    A two-level denotational metalanguage that is suitable for defining the semantics of Pascal-like languages is presented. The two levels allow for an explicit distinction between computations taking place at compile-time and computations taking place at run-time. While this distinction is perhaps...... not absolutely necessary for describing the input-output semantics of programming languages, it is necessary when issues such as data flow analysis and code generation are considered. For an example stack-machine, the authors show how to generate code for the run-time computations and still perform the compile...

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

    Directory of Open Access Journals (Sweden)

    Narayana P. Rayapati

    2011-06-01

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

  15. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-09

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

  16. Model for pairing phase transition in atomic nuclei

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  17. Hirshfeld atom refinement for modelling strong hydrogen bonds.

    Science.gov (United States)

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

    2014-09-01

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

  18. Physically representative atomistic modeling of atomic-scale friction

    Science.gov (United States)

    Dong, Yalin

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

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

    International Nuclear Information System (INIS)

    Batty, C.J.

    1981-01-01

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

  20. Modeling noncontact atomic force microscopy resolution on corrugated surfaces

    Directory of Open Access Journals (Sweden)

    Kristen M. Burson

    2012-03-01

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

  1. Considerations about the atomic model of Bohr

    International Nuclear Information System (INIS)

    Levada, Celso Luis; Maceti, Huemerson; Lautenschleguer, Ivan Jose; De Magalhaes Oliveira Levada, Miriam

    2013-01-01

    The Bohr model, introduced in 1913, was the end result of very important work done by various scientists in the late nineteenth and early twentieth century. Isolated groups of investigators pursued different objectives and the genius Bohr led to a combination of a large number of knowledge to formulate the first hypothesis on the actual structure of the material.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  3. Atomic-scale modeling of cellulose nanocrystals

    Science.gov (United States)

    Wu, Xiawa

    Cellulose nanocrystals (CNCs), the most abundant nanomaterials in nature, are recognized as one of the most promising candidates to meet the growing demand of green, bio-degradable and sustainable nanomaterials for future applications. CNCs draw significant interest due to their high axial elasticity and low density-elasticity ratio, both of which are extensively researched over the years. In spite of the great potential of CNCs as functional nanoparticles for nanocomposite materials, a fundamental understanding of CNC properties and their role in composite property enhancement is not available. In this work, CNCs are studied using molecular dynamics simulation method to predict their material' behaviors in the nanoscale. (a) Mechanical properties include tensile deformation in the elastic and plastic regions using molecular mechanics, molecular dynamics and nanoindentation methods. This allows comparisons between the methods and closer connectivity to experimental measurement techniques. The elastic moduli in the axial and transverse directions are obtained and the results are found to be in good agreement with previous research. The ultimate properties in plastic deformation are reported for the first time and failure mechanism are analyzed in details. (b) The thermal expansion of CNC crystals and films are studied. It is proposed that CNC film thermal expansion is due primarily to single crystal expansion and CNC-CNC interfacial motion. The relative contributions of inter- and intra-crystal responses to heating are explored. (c) Friction at cellulose-CNCs and diamond-CNCs interfaces is studied. The effects of sliding velocity, normal load, and relative angle between sliding surfaces are predicted. The Cellulose-CNC model is analyzed in terms of hydrogen bonding effect, and the diamond-CNC model compliments some of the discussion of the previous model. In summary, CNC's material properties and molecular models are both studied in this research, contributing to

  4. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Georgios Antipas

    2012-06-01

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

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

    International Nuclear Information System (INIS)

    Gruber, B.; Thomas, M.S.

    1980-01-01

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

  7. Dynamical properties of a two-level system with arbitrary nonlinearities

    Indian Academy of Sciences (India)

    nication, information processing and quantum computing, such as in the investigation of quantum teleportation ... They con- sidered a two-level atom interacting with an undamped cavity initially in a coherent state. ... Because concurrence pro-.

  8. 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.

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

    African Journals Online (AJOL)

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

  10. Controlling the optical bistability and multistability in a two-level pumped-probe system

    International Nuclear Information System (INIS)

    Mahmoudi, Mohammad; Sahrai, Mostafa; Masoumeh Mousavi, Seyede

    2010-01-01

    We study the behavior of the optical bistability (OB) and multistability (OM) in a two-level pumped-probe atomic system by means of a unidirectional ring cavity. We show that the optical bistability in a two-level atomic system can be controlled by adjusting the intensity of the pump field and the detuning between two fields. We find that applying the pumping field decreases the threshold of the optical bistability.

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

    International Nuclear Information System (INIS)

    Rozsnyai, B.F.

    1996-01-01

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

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Guohuan Xiong

    2018-03-01

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

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

    International Nuclear Information System (INIS)

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

    1987-01-01

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

  15. Ramsey interferometry with a two-level generalized Tonks-Girardeau gas

    International Nuclear Information System (INIS)

    Mousavi, S. V.; Campo, A. del; Lizuain, I.; Muga, J. G.

    2007-01-01

    We propose a solvable generalization of the Tonks-Girardeau model that describes a coherent one-dimensional (1D) gas of cold two-level bosons which interact with two external fields in a Ramsey interferometer. They also interact among themselves by idealized, infinitely strong contact potentials, with interchange of momentum and internal state. We study the corresponding Ramsey fringes and the quantum projection noise which, essentially unaffected by the interactions, remains that for ideal bosons. The dual system of this gas, an ideal gas of two-level fermions coupled by the interaction with the separated fields, produces the same fringes and noise fluctuations. The cases of time-separated and spatially separated fields are studied. For spatially separated fields the fringes may be broadened slightly by increasing the number of particles, but only for large particle numbers far from present experiments with Tonks-Girardeau gases. The uncertainty in the determination of the atomic transition frequency diminishes, essentially with the inverse root of the particle number. The difficulties to implement the model experimentally and possible shortcomings of strongly interacting 1D gases for frequency standards and atomic clocks are discussed

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

    International Nuclear Information System (INIS)

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

    2017-01-01

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

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

    International Nuclear Information System (INIS)

    Jing Hui; Ge Molin; Chen Jingling

    2002-01-01

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

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

    International Nuclear Information System (INIS)

    Bertolus, M.

    2011-10-01

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

  19. Quantum simulation of transverse Ising models with Rydberg atoms

    Science.gov (United States)

    Schauss, Peter

    2018-04-01

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

  20. Atomic structure of graphene supported heterogeneous model catalysts

    International Nuclear Information System (INIS)

    Franz, Dirk

    2017-04-01

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

  1. Two-level tunneling systems in amorphous alumina

    Science.gov (United States)

    Lebedeva, Irina V.; Paz, Alejandro P.; Tokatly, Ilya V.; Rubio, Angel

    2014-03-01

    The decades of research on thermal properties of amorphous solids at temperatures below 1 K suggest that their anomalous behaviour can be related to quantum mechanical tunneling of atoms between two nearly equivalent states that can be described as a two-level system (TLS). This theory is also supported by recent studies on microwave spectroscopy of superconducting qubits. However, the microscopic nature of the TLS remains unknown. To identify structural motifs for TLSs in amorphous alumina we have performed extensive classical molecular dynamics simulations. Several bistable motifs with only one or two atoms jumping by considerable distance ~ 0.5 Å were found at T=25 K. Accounting for the surrounding environment relaxation was shown to be important up to distances ~ 7 Å. The energy asymmetry and barrier for the detected motifs lied in the ranges 0.5 - 2 meV and 4 - 15 meV, respectively, while their density was about 1 motif per 10 000 atoms. Tuning of motif asymmetry by strain was demonstrated with the coupling coefficient below 1 eV. The tunnel splitting for the symmetrized motifs was estimated on the order of 0.1 meV. The discovered motifs are in good agreement with the available experimental data. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  3. Extended Hubbard models for ultracold atoms in optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Juergensen, Ole

    2015-06-05

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

  4. Extended Hubbard models for ultracold atoms in optical lattices

    International Nuclear Information System (INIS)

    Juergensen, Ole

    2015-01-01

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

  5. 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…

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

    Science.gov (United States)

    Cowtan, Kevin; Agirre, Jon

    2018-02-01

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

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

    Science.gov (United States)

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

    2013-01-01

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

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

    International Nuclear Information System (INIS)

    Bauschlicher, C.W. Jr.

    1976-08-01

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

  9. Dynamical Evolution of an Effective Two-Level System with {\\mathscr{P}}{\\mathscr{T}} Symmetry

    Science.gov (United States)

    Du, Lei; Xu, Zhihao; Yin, Chuanhao; Guo, Liping

    2018-05-01

    We investigate the dynamics of parity- and time-reversal (PT ) symmetric two-energy-level atoms in the presence of two optical and a radio-frequency (rf) fields. The strength and relative phase of fields can drive the system from unbroken to broken PT symmetric regions. Compared with the Hermitian model, Rabi-type oscillation is still observed, and the oscillation characteristics are also adjusted by the strength and relative phase in the region of unbroken PT symmetry. At exception point (EP), the oscillation breaks down. To better understand the underlying properties we study the effective Bloch dynamics and find the emergence of the z components of the fixed points is the feature of the PT symmetry breaking and the projections in x-y plane can be controlled with high flexibility compared with the standard two-level system with PT symmetry. It helps to study the dynamic behavior of the complex PT symmetric model.

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

    International Nuclear Information System (INIS)

    Swaczyna, Paweł; Bzowski, Maciej

    2017-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-09-10

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

  12. Models of the atomic nucleus. With interactive software

    International Nuclear Information System (INIS)

    Cook, N.D.

    2006-01-01

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

  13. Non-local correlation and quantum discord in two atoms in the non-degenerate model

    International Nuclear Information System (INIS)

    Mohamed, A.-B.A.

    2012-01-01

    By using geometric quantum discord (GQD) and measurement-induced nonlocality (MIN), quantum correlation is investigated for two atoms in the non-degenerate two-photon Tavis–Cummings model. It is shown that there is no asymptotic decay for MIN while asymptotic decay exists for GQD. Quantum correlations can be strengthened by introducing the dipole–dipole interaction. The evolvement period of quantum correlation gets shorter with the increase in the dipole–dipole parameter. It is found that there exists not only quantum nonlocality without entanglement but also quantum nonlocality without quantum discord. Also, the MIN and GQD are raised rather than entanglement, and also with weak initial entanglement, there are MIN and entanglement in a interval of death quantum discord. - Highlights: ► Geometric quantum discord (GQD) and measurement induced nonlocality (MIN) are used to investigate the correlations of two two-level atoms. ► There is no asymptotic decay for MIN while asymptotic decay exists for GQD. ► Quantum correlations can be strengthened by introducing the dipole–dipole interaction. ► There exists not only quantum nonlocality without entanglement but also without discord. ► Weak initial entanglement leads to MIN and entanglement in intervals of death discord.

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

    Science.gov (United States)

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

    2016-01-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-03-14

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

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

    International Nuclear Information System (INIS)

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

    1993-01-01

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

  18. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

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

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

    Science.gov (United States)

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

    2017-10-01

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

  20. Atomic structure of graphene supported heterogeneous model catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Franz, Dirk

    2017-04-15

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

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

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

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

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

    Science.gov (United States)

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

    2018-06-15

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

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  4. Hydrogen atom as test field of theoretical models

    International Nuclear Information System (INIS)

    Baiquni, A.

    1976-01-01

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

  5. 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.

  6. Clean Floquet Time Crystals: Models and Realizations in Cold Atoms

    Science.gov (United States)

    Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

    2018-03-01

    Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.

  7. 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...

  8. Two-level schemes for the advection equation

    Science.gov (United States)

    Vabishchevich, Petr N.

    2018-06-01

    The advection equation is the basis for mathematical models of continuum mechanics. In the approximate solution of nonstationary problems it is necessary to inherit main properties of the conservatism and monotonicity of the solution. In this paper, the advection equation is written in the symmetric form, where the advection operator is the half-sum of advection operators in conservative (divergent) and non-conservative (characteristic) forms. The advection operator is skew-symmetric. Standard finite element approximations in space are used. The standard explicit two-level scheme for the advection equation is absolutely unstable. New conditionally stable regularized schemes are constructed, on the basis of the general theory of stability (well-posedness) of operator-difference schemes, the stability conditions of the explicit Lax-Wendroff scheme are established. Unconditionally stable and conservative schemes are implicit schemes of the second (Crank-Nicolson scheme) and fourth order. The conditionally stable implicit Lax-Wendroff scheme is constructed. The accuracy of the investigated explicit and implicit two-level schemes for an approximate solution of the advection equation is illustrated by the numerical results of a model two-dimensional problem.

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

    International Nuclear Information System (INIS)

    Lin, C.D.; Fritsch, W.

    1983-01-01

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

  10. A more comprehensive modeling of atomic force microscope cantilever

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    International Nuclear Information System (INIS)

    Khater, Antoine; Szczesniak, Dominik

    2011-01-01

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

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

    International Nuclear Information System (INIS)

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

    1989-01-01

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

  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. 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.

  15. Cascaded two-photon nonlinearity in a one-dimensional waveguide with multiple two-level emitters

    Science.gov (United States)

    Roy, Dibyendu

    2013-01-01

    We propose and theoretically investigate a model to realize cascaded optical nonlinearity with few atoms and photons in one-dimension (1D). The optical nonlinearity in our system is mediated by resonant interactions of photons with two-level emitters, such as atoms or quantum dots in a 1D photonic waveguide. Multi-photon transmission in the waveguide is nonreciprocal when the emitters have different transition energies. Our theory provides a clear physical understanding of the origin of nonreciprocity in the presence of cascaded nonlinearity. We show how various two-photon nonlinear effects including spatial attraction and repulsion between photons, background fluorescence can be tuned by changing the number of emitters and the coupling between emitters (controlled by the separation). PMID:23948782

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

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-01

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

  17. Kinetic model of the bichromatic dark trap for atoms

    Science.gov (United States)

    Krasnov, I. V.

    2017-08-01

    A kinetic model of atom confinement in a bichromatic dark trap (BDT) is developed with the goal of describing its dissipative properties. The operating principle of the deep BDT is based on using the combination of multiple bichromatic cosine-Gaussian optical beams (CGBs) for creating high-potential barriers, which is described in our previous work (Krasnov 2016 Laser Phys. 26 105501). In the indicated work, particle motion in the BDT is described in terms of classical trajectories. In the present study, particle motion is analyzed by means of the Wigner function (phase-space distribution function (DF)), which allows one to properly take into account the quantum fluctuations of optical forces. Besides, we consider an improved scheme of the BDT, where CGBs create, apart from plane potential barriers, a narrow cooling layer. We find an asymptotic solution of the Fokker-Planck equation for the DF and show that the DF of particles deeply trapped in a BDT with a cooling layer is the Tsallis distribution with the effective temperature, which can be considerably lower than in a BDT without a cooling layer. Moreover, it can be adjusted by slightly changing the CGBs’ radii. We also study the effect of particle escape from the trap due to the scattering of resonant photons and show that the particle lifetime in a BDT can exceed several tens of hours when it is limited by photon scattering.

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

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Fernandez Martinez, A.

    1985-01-01

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

  19. Quantum phase crossovers with finite atom number in the Dicke model

    International Nuclear Information System (INIS)

    Hirsch, J G; Castaños, O; Nahmad-Achar, E; López-Peña, R

    2013-01-01

    Two-level atoms interacting with a one-mode cavity field at zero temperature have order parameters which reflect the presence of a quantum phase transition at a critical value of the atom–cavity coupling strength. Two popular examples are the number of photons inside the cavity and the number of excited atoms. Coherent states provide a mean field description, which becomes exact in the thermodynamic limit. Employing symmetry-adapted (SA) SU(2) coherent states the quantum crossover, precursor of the critical behavior, can be described for a finite number of atoms. A variation after projection treatment, involving a numerical minimization of the SA energy surface, associates the quantum crossover with a discontinuity in the order parameters, which originates from competition between two local minima in the SA energy surface. Although this discontinuity is not present in finite systems, it provides a good description of 1/N effects in the observables. (paper)

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-06-01

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

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

    International Nuclear Information System (INIS)

    Beck, W.A.

    2000-01-01

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

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

    Science.gov (United States)

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

    1996-12-01

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

  4. Bistable perception modeled as competing stochastic integrations at two levels.

    Science.gov (United States)

    Gigante, Guido; Mattia, Maurizio; Braun, Jochen; Del Giudice, Paolo

    2009-07-01

    We propose a novel explanation for bistable perception, namely, the collective dynamics of multiple neural populations that are individually meta-stable. Distributed representations of sensory input and of perceptual state build gradually through noise-driven transitions in these populations, until the competition between alternative representations is resolved by a threshold mechanism. The perpetual repetition of this collective race to threshold renders perception bistable. This collective dynamics - which is largely uncoupled from the time-scales that govern individual populations or neurons - explains many hitherto puzzling observations about bistable perception: the wide range of mean alternation rates exhibited by bistable phenomena, the consistent variability of successive dominance periods, and the stabilizing effect of past perceptual states. It also predicts a number of previously unsuspected relationships between observable quantities characterizing bistable perception. We conclude that bistable perception reflects the collective nature of neural decision making rather than properties of individual populations or neurons.

  5. Optimal control of quantum gates and suppression of decoherence in a system of interacting two-level particles

    International Nuclear Information System (INIS)

    Grace, Matthew; Brif, Constantin; Rabitz, Herschel; Walmsley, Ian A; Kosut, Robert L; Lidar, Daniel A

    2007-01-01

    Methods of optimal control are applied to a model system of interacting two-level particles (e.g., spin-half atomic nuclei or electrons or two-level atoms) to produce high-fidelity quantum gates while simultaneously negating the detrimental effect of decoherence. One set of particles functions as the quantum information processor, whose evolution is controlled by a time-dependent external field. The other particles are not directly controlled and serve as an effective environment, coupling to which is the source of decoherence. The control objective is to generate target one- and two-qubit unitary gates in the presence of strong environmentally-induced decoherence and under physically motivated restrictions on the control field. The quantum-gate fidelity, expressed in terms of a novel state-independent distance measure, is maximized with respect to the control field using combined genetic and gradient algorithms. The resulting high-fidelity gates demonstrate the feasibility of precisely guiding the quantum evolution via optimal control, even when the system complexity is exacerbated by environmental coupling. It is found that the gate duration has an important effect on the control mechanism and resulting fidelity. An analysis of the sensitivity of the gate performance to random variations in the system parameters reveals a significant degree of robustness attained by the optimal control solutions

  6. Small-polaron model of light atom diffusion

    International Nuclear Information System (INIS)

    Emin, D.

    1977-01-01

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

  7. Quantum theory of phonon-mediated decoherence and relaxation of two-level systems in a structured electromagnetic reservoir

    Science.gov (United States)

    Roy, Chiranjeeb

    In this thesis we study the role of nonradiative degrees of freedom on quantum optical properties of mesoscopic quantum dots placed in the structured electromagnetic reservoir of a photonic crystal. We derive a quantum theory of the role of acoustic and optical phonons in modifying the optical absorption lineshape, polarization dynamics, and population dynamics of a two-level atom (quantum dot) in the "colored" electromagnetic vacuum of a photonic band gap (PBG) material. This is based on a microscopic Hamiltonian describing both radiative and vibrational processes quantum mechanically. Phonon sidebands in an ordinary electromagnetic reservoir are recaptured in a simple model of optical phonons using a mean-field factorization of the atomic and lattice displacement operators. Our formalism is then used to treat the non-Markovian dynamics of the same system within the structured electromagnetic density of states of a photonic crystal. We elucidate the extent to which phonon-assisted decay limits the lifetime of a single photon-atom bound state and derive the modified spontaneous emission dynamics due to coupling to various phonon baths. We demonstrate that coherent interaction with undamped phonons can lead to enhanced lifetime of a photon-atom bound state in a PBG by (i) dephasing and reducing the transition electric dipole moment of the atom and (ii) reducing the quantum mechanical overlap of the state vectors of the excited and ground state (polaronic shift). This results in reduction of the steady-state atomic polarization but an increase in the fractionalized upper state population in the photon-atom bound state. We demonstrate, on the other hand, that the lifetime of the photon-atom bound state in a PBG is limited by the lifetime of phonons due to lattice anharmonicities (break-up of phonons into lower energy phonons) and purely nonradiative decay. We demonstrate how these additional damping effects limit the extent of the polaronic (Franck-Condon) shift of

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

    International Nuclear Information System (INIS)

    Sako, Tokuei; Okutsu, Hiroshi; Yamanouchi, Kaoru

    2005-01-01

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

  9. Atomic force microscopy on domains in biological model membranes

    NARCIS (Netherlands)

    Rinia, H.A.

    2001-01-01

    This thesis describes the preparation and imaging of supported lipid bilayers, which can be regarded as biological modelmembranes, in the light of the formation of domains. The bilayers were prepared with either the Langmuir-Blodgett method, or with vesicle fusion. They were imaged with Atomic Force

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

    NARCIS (Netherlands)

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

    2006-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-04-24

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

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

    DEFF Research Database (Denmark)

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

    2015-01-01

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

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

    International Nuclear Information System (INIS)

    Romero, Rodolfo H.; Gomez, Sergio S.

    2006-01-01

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

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

    International Nuclear Information System (INIS)

    Zhang Jiansong; Xu Jingbo

    2006-01-01

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

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

    NARCIS (Netherlands)

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

    1952-01-01

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

  16. Experimental Hamiltonian identification for controlled two-level systems

    International Nuclear Information System (INIS)

    Schirmer, S.G.; Kolli, A.; Oi, D.K.L.

    2004-01-01

    We present a strategy to empirically determine the internal and control Hamiltonians for an unknown two-level system (black box) subject to various (piecewise constant) control fields when direct readout by measurement is limited to a single, fixed observable

  17. Schroedinger cat states and multilevel atoms

    International Nuclear Information System (INIS)

    Shore, B.W.; Knight, P.L.

    1993-01-01

    We demonstrate that the generalization of the two-level Jaynes-Cummings model (JCM) to an N-level atom leads to the creation of up to N macroscopically distinct field states. These field states are Schmidt-orthogonalized superpositions of Fock states. They correspond to macroscopic states of the field, attainable with large mean photon numbers. Unlike the situation with a two-level atom and a coherent-state field, which evolves into a macroscopic coherent superposition state (a Schrodinger cat), we find that when the additional levels participate strongly in the excitation (e.g all transitions are resonant with equal dipole moments) then the system does not evolve into a pure state. We will present some examples of special cases, giving insight into the behavior of three-level atoms and the two-level two-photon JCM

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

    Science.gov (United States)

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

    2014-12-03

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

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

    Science.gov (United States)

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

    2017-12-01

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

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

    Science.gov (United States)

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

    2014-04-01

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

  1. 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.

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

    International Nuclear Information System (INIS)

    Tawara, H.

    1997-01-01

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

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

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

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

  4. Optical-potential model for electron-atom scattering

    International Nuclear Information System (INIS)

    Callaway, J.; Oza, D.H.

    1985-01-01

    It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment

  5. Excitation transfer in two two-level systems coupled to an oscillator

    International Nuclear Information System (INIS)

    Hagelstein, P L; Chaudhary, I U

    2008-01-01

    We consider a generalization of the spin-boson model in which two different two-level systems are coupled to an oscillator, under conditions where the oscillator energy is much less than the two-level system energies, and where the oscillator is highly excited. We find that the two-level system transition energy is shifted, producing a Bloch-Siegert shift in each two-level system similar to what would be obtained if the other were absent. At resonances associated with energy exchange between a two-level system and the oscillator, the level splitting is about the same as would be obtained in the spin-boson model at a Bloch-Siegert resonance. However, there occur resonances associated with the transfer of excitation between one two-level system and the other, an effect not present in the spin-boson model. We use a unitary transformation leading to a rotated system in which terms responsible for the shift and splittings can be identified. The level splittings at the anticrossings associated with both energy exchange and excitation transfer resonances are accounted for with simple two-state models and degenerate perturbation theory using operators that appear in the rotated Hamiltonian

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

    Science.gov (United States)

    Bashkirov, Eugene K.

    2018-04-01

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

  7. Properties of model atomic free-standing thin films.

    Science.gov (United States)

    Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

    2011-03-21

    We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

  8. 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.

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

    International Nuclear Information System (INIS)

    Liu, Jie

    2014-01-01

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

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

    International Nuclear Information System (INIS)

    Joachain, C.J.

    1977-01-01

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

  11. Two-level convolution formula for nuclear structure function

    Science.gov (United States)

    Ma, Boqiang

    1990-05-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions.

  12. Two-level convolution formula for nuclear structure function

    International Nuclear Information System (INIS)

    Ma Boqiang

    1990-01-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions

  13. Stationary states of two-level open quantum systems

    International Nuclear Information System (INIS)

    Gardas, Bartlomiej; Puchala, Zbigniew

    2011-01-01

    A problem of finding stationary states of open quantum systems is addressed. We focus our attention on a generic type of open system: a qubit coupled to its environment. We apply the theory of block operator matrices and find stationary states of two-level open quantum systems under certain conditions applied on both the qubit and the surrounding.

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

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley

    2014-07-01

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

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

    Science.gov (United States)

    Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios

    2017-01-01

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

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

    International Nuclear Information System (INIS)

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

    1979-01-01

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

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

    Science.gov (United States)

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

    2018-02-08

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

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

    Science.gov (United States)

    Orben, Claudia M; Dittrich, Birger

    2014-06-01

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

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

    International Nuclear Information System (INIS)

    Oen, O.S.

    1981-06-01

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

  20. Atomic scale simulations for improved CRUD and fuel performance modeling

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cooper, Michael William Donald [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-01-06

    A more mechanistic description of fuel performance codes can be achieved by deriving models and parameters from atomistic scale simulations rather than fitting models empirically to experimental data. The same argument applies to modeling deposition of corrosion products on fuel rods (CRUD). Here are some results from publications in 2016 carried out using the CASL allocation at LANL.

  1. Entanglement of a nonlinear two two-level atoms interacting with ...

    Indian Academy of Sciences (India)

    S Abdel-Khalek

    2017-12-08

    Dec 8, 2017 ... [4,5], superdense coding [6], quantum cryptography. [7,8] and quantum metrology [9]. These quantum infor- mation tasks cannot be carried out by classical resources and they rely on entangled states. This recognition led to an intensive search for mathematical tools that would enable a proper quantification ...

  2. Quantum speed limit time of a two-level atom under different quantum feedback control

    Science.gov (United States)

    Yu, Min; Fang, Mao-Fa; Zou, Hong-Mei

    2018-01-01

    Not Available Project supported by the National Natural Science Foundation of China (Grant No. 11374096), Hunan Provincial Innovation Foundation for Postgraduate, China (Grant No. CX2017B177), and the Scientific Research Project of Hunan Provincial Education Department, China (Grant No. 16C0949).

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

  4. An atomic-scale model of fcc crystal-growth

    Energy Technology Data Exchange (ETDEWEB)

    Waal, B.W. van de (Technische Hogeschool Twente, Enschede (Netherlands). Dept. of Physics)

    1991-01-01

    Nearly perfect fcc growth may be simulated by the application of a simple growth-algorithm - only sites that are at least 4-coordinated are occupied - to a selected seed. The seed is a 22-atom cluster, being the smallest close-packed structure with two crossing stacking-faults. The stacking-faults produce active surface-sites, that can not be exhausted by occupation; they are arranged in non-vanishing steps, similar to those produced by screw-dislocations. The algorithm prevents further stacking-faults, and ensures ABC-stacking of close-packed (111)-layers, characteristic of the fcc structure. The same algorithm would not produce further growth of perfect fcc clusters or of Mackay icosahedra. It is proposed that the ability to grow fast under near-equilibrium conditions is a better criterion to select clusters as precursors of the bulk-structure than their cohesive energy. The crystal structure problem of the rare gases - why fcc, not hcp - is discussed in connection with the apparent impossibility to simulate hcp growth by an analogous procedure. (orig.).

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

    Directory of Open Access Journals (Sweden)

    N. Boichenko

    2015-12-01

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

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

    Science.gov (United States)

    Park, Eun Jung

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

  7. Model Development for Atomic Force Microscope Stage Mechanisms

    National Research Council Canada - National Science Library

    Smith, Ralph C; Hatch, Andrew G; De, Tathagata; Salapaka, Murti V; Raye, Julie K; del Rosario, Ricardo C

    2005-01-01

    In this paper, we develop nonlinear constitutive equations and resulting system models quantifying the nonlinear and hysteretic field-displacement relations inherent to lead zirconate titanate (PZT...

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

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  9. Two-level method with coarse space size independent convergence

    Energy Technology Data Exchange (ETDEWEB)

    Vanek, P.; Brezina, M. [Univ. of Colorado, Denver, CO (United States); Tezaur, R.; Krizkova, J. [UWB, Plzen (Czech Republic)

    1996-12-31

    The basic disadvantage of the standard two-level method is the strong dependence of its convergence rate on the size of the coarse-level problem. In order to obtain the optimal convergence result, one is limited to using a coarse space which is only a few times smaller than the size of the fine-level one. Consequently, the asymptotic cost of the resulting method is the same as in the case of using a coarse-level solver for the original problem. Today`s two-level domain decomposition methods typically offer an improvement by yielding a rate of convergence which depends on the ratio of fine and coarse level only polylogarithmically. However, these methods require the use of local subdomain solvers for which straightforward application of iterative methods is problematic, while the usual application of direct solvers is expensive. We suggest a method diminishing significantly these difficulties.

  10. Franson Interference Generated by a Two-Level System

    Science.gov (United States)

    Peiris, M.; Konthasinghe, K.; Muller, A.

    2017-01-01

    We report a Franson interferometry experiment based on correlated photon pairs generated via frequency-filtered scattered light from a near-resonantly driven two-level semiconductor quantum dot. In contrast to spontaneous parametric down-conversion and four-wave mixing, this approach can produce single pairs of correlated photons. We have measured a Franson visibility as high as 66%, which goes beyond the classical limit of 50% and approaches the limit of violation of Bell's inequalities (70.7%).

  11. Mixing phases of unstable two-level systems

    International Nuclear Information System (INIS)

    Sokolov, V.V.; Brentano, P. von.

    1993-01-01

    An unstable two-level system decaying into an arbitrary number of channels is considered. It is shown that the mixing phases of the two overlapping resonances can be expressed in the terms of their partial widths and one additional universal mixing parameter. Some applications to a doublet of 2 + resonances in 8 Be and to the ρ-ω systems are considered. 18 refs

  12. Two-level systems driven by large-amplitude fields

    Science.gov (United States)

    Nori, F.; Ashhab, S.; Johansson, J. R.; Zagoskin, A. M.

    2009-03-01

    We analyze the dynamics of a two-level system subject to driving by large-amplitude external fields, focusing on the resonance properties in the case of driving around the region of avoided level crossing. In particular, we consider three main questions that characterize resonance dynamics: (1) the resonance condition, (2) the frequency of the resulting oscillations on resonance, and (3) the width of the resonance. We identify the regions of validity of different approximations. In a large region of the parameter space, we use a geometric picture in order to obtain both a simple understanding of the dynamics and quantitative results. The geometric approach is obtained by dividing the evolution into discrete time steps, with each time step described by either a phase shift on the basis states or a coherent mixing process corresponding to a Landau-Zener crossing. We compare the results of the geometric picture with those of a rotating wave approximation. We also comment briefly on the prospects of employing strong driving as a useful tool to manipulate two-level systems. S. Ashhab, J.R. Johansson, A.M. Zagoskin, F. Nori, Two-level systems driven by large-amplitude fields, Phys. Rev. A 75, 063414 (2007). S. Ashhab et al, unpublished.

  13. Solutions of the two-level problem in terms of biconfluent Heun functions

    Energy Technology Data Exchange (ETDEWEB)

    Ishkhanyan, Artur [Engineering Center of Armenian National Academy of Sciences, Ashtarak (Armenia)]. E-mail: artur@ec.sci.am; Suominen, Kalle-Antti [Helsinki Institute of Physics, Helsinki (Finland); Department of Applied Physics, University of Turku, Turku (Finland)

    2001-08-17

    Five four-parametric classes of quantum mechanical two-level models permitting solutions in terms of the biconfluent Heun function are derived. Three of these classes are generalizations of the well known classes of Landau-Zener, Nikitin and Crothers. It is shown that two other classes describe super- and sublinear and essentially nonlinear level crossings, as well as processes with three crossing points. In particular, these classes include two-level models where the field amplitude is constant and the detuning varies as {delta}{sub 0}t+{delta}{sub 2}t{sup 3} or {approx}t{sup 1/3}. For the essentially nonlinear cubic-crossing model, {delta}{sub t}{approx}{delta}{sub 2}t{sup 3}, the general solution of the two-level problem is shown to be expressed as series of confluent hypergeometric functions. (author)

  14. Two-Level Solutions to Exponentially Complex Problems in Glass Science

    DEFF Research Database (Denmark)

    Mauro, John C.; Smedskjær, Morten Mattrup

    Glass poses an especially challenging problem for physicists. The key to making progress in theoretical glass science is to extract the key physics governing properties of practical interest. In this spirit, we discuss several two-level solutions to exponentially complex problems in glass science....... Topological constraint theory, originally developed by J.C. Phillips, is based on a two-level description of rigid and floppy modes in a glass network and can be used to derive quantitatively accurate and analytically solvable models for a variety of macroscopic properties. The temperature dependence...... that captures both primary and secondary relaxation modes. Such a model also offers the ability to calculate the distinguishability of particles during glass transition and relaxation processes. Two-level models can also be used to capture the distribution of various network-forming species in mixed...

  15. A two-level strategy to realize life-cycle production optimization in an operational setting

    NARCIS (Netherlands)

    Essen, van G.M.; Hof, Van den P.M.J.; Jansen, J.D.

    2012-01-01

    We present a two-level strategy to improve robustness against uncertainty and model errors in life-cycle flooding optimization. At the upper level, a physics-based large-scale reservoir model is used to determine optimal life-cycle injection and production profiles. At the lower level these profiles

  16. A two-level strategy to realize life-cycle production optimization in an operational setting

    NARCIS (Netherlands)

    Essen, van G.M.; Hof, Van den P.M.J.; Jansen, J.D.

    2013-01-01

    We present a two-level strategy to improve robustness against uncertainty and model errors in life-cycle flooding optimization. At the upper level, a physics-based large-scale reservoir model is used to determine optimal life-cycle injection and production profiles. At the lower level these profiles

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

    Science.gov (United States)

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

    2017-08-01

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

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

    Science.gov (United States)

    Basharov, A. M.

    2018-03-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  1. 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...

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

    International Nuclear Information System (INIS)

    Siebert, Xavier; Navaza, Jorge

    2009-01-01

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

  3. Galilean invariance in the exponential model of atomic collisions

    International Nuclear Information System (INIS)

    del Pozo, A.; Riera, A.; Yaez, M.

    1986-01-01

    Using the X/sup n/ + (1s 2 )+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He + (1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed

  4. Pseudo potentials and model potentials in atomic collisions

    International Nuclear Information System (INIS)

    Reyes, O.; Jouin, H.; Fuentealba, P.

    1988-01-01

    In this work, it is discussed the main differences between the use of pseudo-potentials and model potentials in collision problems . It is shown the potential energy curves for distinct systems obtained with both kinds of potentials. (A.C.A.S.) [pt

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

    NARCIS (Netherlands)

    Gorzyca, T.W.; Bautista, M.A.; Hasoglu, M.F.; García, 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 O I 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,

  6. Perturbation Theory for Open Two-Level Nonlinear Quantum Systems

    International Nuclear Information System (INIS)

    Zhang Zhijie; Jiang Dongguang; Wang Wei

    2011-01-01

    Perturbation theory is an important tool in quantum mechanics. In this paper, we extend the traditional perturbation theory to open nonlinear two-level systems, treating decoherence parameter γ as a perturbation. By this virtue, we give a perturbative solution to the master equation, which describes a nonlinear open quantum system. The results show that for small decoherence rate γ, the ratio of the nonlinear rate C to the tunneling coefficient V (i.e., r = C/V) determines the validity of the perturbation theory. For small ratio r, the perturbation theory is valid, otherwise it yields wrong results. (general)

  7. Modal intersection types, two-level languages, and staged synthesis

    DEFF Research Database (Denmark)

    Henglein, Fritz; Rehof, Jakob

    2016-01-01

    -linguistic framework for staged program synthesis, where metaprograms are automatically synthesized which, when executed, generate code in a target language. We survey the basic theory of staged synthesis and illustrate by example how a two-level language theory specialized from λ∩ ⎕ can be used to understand......A typed λ-calculus, λ∩ ⎕, is introduced, combining intersection types and modal types. We develop the metatheory of λ∩ ⎕, with particular emphasis on the theory of subtyping and distributivity of the modal and intersection type operators. We describe how a stratification of λ∩ ⎕ leads to a multi...... the process of staged synthesis....

  8. Galilean invariance in the exponential model of atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    del Pozo, A.; Riera, A.; Yaez, M.

    1986-11-01

    Using the X/sup n//sup +/(1s/sup 2/)+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He/sup +/(1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed.

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

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

    Science.gov (United States)

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

    2014-09-01

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

  11. Two-level systems driven by large-amplitude fields

    International Nuclear Information System (INIS)

    Ashhab, S.; Johansson, J. R.; Zagoskin, A. M.; Nori, Franco

    2007-01-01

    We analyze the dynamics of a two-level system subject to driving by large-amplitude external fields, focusing on the resonance properties in the case of driving around the region of avoided level crossing. In particular, we consider three main questions that characterize resonance dynamics: (1) the resonance condition (2) the frequency of the resulting oscillations on resonance, and (3) the width of the resonance. We identify the regions of validity of different approximations. In a large region of the parameter space, we use a geometric picture in order to obtain both a simple understanding of the dynamics and quantitative results. The geometric approach is obtained by dividing the evolution into discrete time steps, with each time step described by either a phase shift on the basis states or a coherent mixing process corresponding to a Landau-Zener crossing. We compare the results of the geometric picture with those of a rotating wave approximation. We also comment briefly on the prospects of employing strong driving as a useful tool to manipulate two-level systems

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  13. 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...

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

    DEFF Research Database (Denmark)

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

    2014-01-01

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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  16. 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.

  17. Reactive Power Impact on Lifetime Prediction of Two-level Wind Power Converter

    DEFF Research Database (Denmark)

    Zhou, Dao; Blaabjerg, Frede; Lau, M.

    2013-01-01

    The influence of reactive power injection on the dominating two-level wind power converter is investigated and compared in terms of power loss and thermal behavior. Then the lifetime of both the partial-scale and full-scale power converter is estimated based on the widely used Coffin-Manson model...

  18. Two-Level Designs to Estimate All Main Effects and Two-Factor Interactions

    NARCIS (Netherlands)

    Eendebak, P.T.; Schoen, E.D.

    2017-01-01

    We study the design of two-level experiments with N runs and n factors large enough to estimate the interaction model, which contains all the main effects and all the two-factor interactions. Yet, an effect hierarchy assumption suggests that main effect estimation should be given more prominence

  19. Exact Solution of the Two-Level System and the Einstein Solid in the Microcanonical Formalism

    Science.gov (United States)

    Bertoldi, Dalia S.; Bringa, Eduardo M.; Miranda, E. N.

    2011-01-01

    The two-level system and the Einstein model of a crystalline solid are taught in every course of statistical mechanics and they are solved in the microcanonical formalism because the number of accessible microstates can be easily evaluated. However, their solutions are usually presented using the Stirling approximation to deal with factorials. In…

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

    International Nuclear Information System (INIS)

    Guo Yonghui; Duan Yaoyong; Kuai Bin

    2007-01-01

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

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

    Science.gov (United States)

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

    2013-11-01

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

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

    International Nuclear Information System (INIS)

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

    1988-01-01

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

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

    Indian Academy of Sciences (India)

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

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

    Science.gov (United States)

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

    2015-02-02

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

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

    Institute of Scientific and Technical Information of China (English)

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

    2008-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-06-15

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

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

    International Nuclear Information System (INIS)

    Lombardi, E.

    1988-01-01

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

  8. 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.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

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

    Science.gov (United States)

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

    2018-04-01

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

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

    International Nuclear Information System (INIS)

    Bu Shenping; Zhang Guofeng; Liu Jia; Chen Ziyu

    2008-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-12-15

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

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

    International Nuclear Information System (INIS)

    Fromy, Patrice

    1991-01-01

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

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

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

    Science.gov (United States)

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

    2015-09-28

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

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  17. 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.

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

    Science.gov (United States)

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

    2015-09-01

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

  19. Quantum phase transition in a coupled two-level system embedded in anisotropic three-dimensional photonic crystals.

    Science.gov (United States)

    Shen, H Z; Shao, X Q; Wang, G C; Zhao, X L; Yi, X X

    2016-01-01

    The quantum phase transition (QPT) describes a sudden qualitative change of the macroscopic properties mapped from the eigenspectrum of a quantum many-body system. It has been studied intensively in quantum systems with the spin-boson model, but it has barely been explored for systems in coupled spin-boson models. In this paper, we study the QPT with coupled spin-boson models consisting of coupled two-level atoms embedded in three-dimensional anisotropic photonic crystals. The dynamics of the system is derived exactly by means of the Laplace transform method, which has been proven to be equivalent to the dissipationless non-Markovian dynamics. Drawing on methods for analyzing the ground state, we obtain the phase diagrams through two exact critical equations and two QPTs are found: one QPT is that from the phase without one bound state to the phase with one bound state and another is that from one phase with the bound state having one eigenvalue to another phase where the bound state has two eigenvalues. Our analytical results also suggest a way of control to overcome the effect of decoherence by engineering the spectrum of the reservoirs to approach the non-Markovian regime and to form the bound state of the whole system for quantum devices and quantum statistics.

  20. Excitation of graphene plasmons as an analogy with the two-level system

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Jiahui [Microwave and Electromagnetic Laboratory, Harbin Institute of Technology, No. 92, Xidazhi Street, Nangang District, Harbin City, Heilongjiang Province (China); Lv, Bo, E-mail: lb19840313@126.com [Microwave and Electromagnetic Laboratory, Harbin Institute of Technology, No. 92, Xidazhi Street, Nangang District, Harbin City, Heilongjiang Province (China); Li, Rujiang [College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027 (China); Ma, Ruyu; Chen, Wan; Meng, Fanyi [Microwave and Electromagnetic Laboratory, Harbin Institute of Technology, No. 92, Xidazhi Street, Nangang District, Harbin City, Heilongjiang Province (China)

    2016-02-15

    The excitation of graphene plasmons (GPs) is presented as an interaction between the GPs and the incident electromagnetic field. In this Letter, the excitation of GPs in a plasmonic system is interpreted as an analogy with the two-level system by taking the two-coupled graphene-covered gratings as an example. Based on the equivalent circuit theory, the excitation of GPs in the graphene-covered grating is equivalent to the resonance of an oscillator. Thus, according to the governing equation, the electric currents at the resonant frequencies for two-coupled graphene-covered gratings correspond to the energy states in a two-level system. In addition, the excitation of GPs in different two-coupled graphene-covered gratings is numerically studied to validate our theoretical model. Our work provides an intuitive understanding of the excitation of GPs using an analogy with the two-level system. - Highlights: • The excitation of graphene plasmons (GPs) in graphene-covered grating is equivalent to the resonance of an oscillator. • We establish the equivalent circuit of two-level system to analyze the resonant character. • The excitation of GPs in different two-coupled graphene-covered gratings are numerically studied to validate our theoretical model.

  1. Excitation of graphene plasmons as an analogy with the two-level system

    International Nuclear Information System (INIS)

    Fu, Jiahui; Lv, Bo; Li, Rujiang; Ma, Ruyu; Chen, Wan; Meng, Fanyi

    2016-01-01

    The excitation of graphene plasmons (GPs) is presented as an interaction between the GPs and the incident electromagnetic field. In this Letter, the excitation of GPs in a plasmonic system is interpreted as an analogy with the two-level system by taking the two-coupled graphene-covered gratings as an example. Based on the equivalent circuit theory, the excitation of GPs in the graphene-covered grating is equivalent to the resonance of an oscillator. Thus, according to the governing equation, the electric currents at the resonant frequencies for two-coupled graphene-covered gratings correspond to the energy states in a two-level system. In addition, the excitation of GPs in different two-coupled graphene-covered gratings is numerically studied to validate our theoretical model. Our work provides an intuitive understanding of the excitation of GPs using an analogy with the two-level system. - Highlights: • The excitation of graphene plasmons (GPs) in graphene-covered grating is equivalent to the resonance of an oscillator. • We establish the equivalent circuit of two-level system to analyze the resonant character. • The excitation of GPs in different two-coupled graphene-covered gratings are numerically studied to validate our theoretical model.

  2. A spatial scan statistic for nonisotropic two-level risk cluster.

    Science.gov (United States)

    Li, Xiao-Zhou; Wang, Jin-Feng; Yang, Wei-Zhong; Li, Zhong-Jie; Lai, Sheng-Jie

    2012-01-30

    Spatial scan statistic methods are commonly used for geographical disease surveillance and cluster detection. The standard spatial scan statistic does not model any variability in the underlying risks of subregions belonging to a detected cluster. For a multilevel risk cluster, the isotonic spatial scan statistic could model a centralized high-risk kernel in the cluster. Because variations in disease risks are anisotropic owing to different social, economical, or transport factors, the real high-risk kernel will not necessarily take the central place in a whole cluster area. We propose a spatial scan statistic for a nonisotropic two-level risk cluster, which could be used to detect a whole cluster and a noncentralized high-risk kernel within the cluster simultaneously. The performance of the three methods was evaluated through an intensive simulation study. Our proposed nonisotropic two-level method showed better power and geographical precision with two-level risk cluster scenarios, especially for a noncentralized high-risk kernel. Our proposed method is illustrated using the hand-foot-mouth disease data in Pingdu City, Shandong, China in May 2009, compared with two other methods. In this practical study, the nonisotropic two-level method is the only way to precisely detect a high-risk area in a detected whole cluster. Copyright © 2011 John Wiley & Sons, Ltd.

  3. 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…

  4. 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

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

    International Nuclear Information System (INIS)

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

    2014-10-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-15

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

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

    International Nuclear Information System (INIS)

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

    1989-04-01

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

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

    Science.gov (United States)

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

    2018-01-01

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

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

    Science.gov (United States)

    Parthasarathy, Ranganathan; Misra, Anil; Ouyang, Lizhi

    2018-07-01

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

  10. Pixel detector readout electronics with two-level discriminator scheme

    International Nuclear Information System (INIS)

    Pengg, F.

    1998-01-01

    In preparation for a silicon pixel detector with more than 3,000 readout channels per chip for operation at the future large hadron collider (LHC) at CERN the analog front end of the readout electronics has been designed and measured on several test-arrays with 16 by 4 cells. They are implemented in the HP 0.8 microm process but compatible with the design rules of the radiation hard Honeywell 0.8 microm bulk process. Each cell contains bump bonding pad, preamplifier, discriminator and control logic for masking and testing within a layout area of only 50 microm by 140 microm. A new two-level discriminator scheme has been implemented to cope with the problems of time-walk and interpixel cross-coupling. The measured gain of the preamplifier is 900 mV for a minimum ionizing particle (MIP, about 24,000 e - for a 300 microm thick Si-detector) with a return to baseline within 750 ns for a 1 MIP input signal. The full readout chain (without detector) shows an equivalent noise charge to 60e - r.m.s. The time-walk, a function of the separation between the two threshold levels, is measured to be 22 ns at a separation of 1,500 e - , which is adequate for the 40 MHz beam-crossing frequency at the LHC. The interpixel cross-coupling, measured with a 40fF coupling capacitance, is less than 3%. A single cell consumes 35 microW at 3.5 V supply voltage

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

    Science.gov (United States)

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

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

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

    Science.gov (United States)

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

    2004-01-01

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

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

    International Nuclear Information System (INIS)

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

    1993-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1994-12-31

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

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

    International Nuclear Information System (INIS)

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

    1993-12-01

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

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

    International Nuclear Information System (INIS)

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

    1995-08-01

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

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

    Science.gov (United States)

    Bakowies, Dirk

    2009-04-01

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

  18. Offsetting the difficulties of the molecular model of atomic collisions in the intermediate velocity range

    International Nuclear Information System (INIS)

    Errea, L.F.; Mendez, L.; Riera, A.

    1991-01-01

    To offset the defective behavior of the molecular method of atomic collisions at intermediate energies, we propose a method to approximate the probability flux towards continuum and discrete states not included in the molecular basis. We check the degree of accuracy and limitations of the method for a model case where transition probabilities can be calculated exactly. An application to the benchmark case of He + +H + collisions is also presented, and yields complementary information on the properties of this approach

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

    DEFF Research Database (Denmark)

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

    1999-01-01

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

  20. two-level inventory optimization under probability event chain

    African Journals Online (AJOL)

    Journal of Modeling, Design and Management of Engineering Systems ... The paper introduces the concept of effective inventory level, which is used to evaluate the impact of upstream shortage on downstream inventory, models the inventory at warehouse and retailer under random lead time and demand, and makes the ...

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    Science.gov (United States)

    Shea, J. H.

    2018-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-04-14

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

  5. Modeling of thin films growth processes in the early stage for atoms with covalent bonds

    International Nuclear Information System (INIS)

    Tupik, V A; Margolin, V I; Su, Chu Trong

    2017-01-01

    Computer simulation for obtaining thin film’s growth process at an early stage with the proposed model of atoms with isotropic and anisotropic interactions been considered. Carrying out the procedure for analyzing the problem on the basis of the program being implemented, computer simulation of thin film growth processes has been carried out on several examples. The results of computer simulation of the growth process of thin film on a given substrate and an aggregate in a vacuum condition are shown. Some characteristic distributions of the obtained structure have been carried out to evaluate the proposed adequate model and to reflect the high complexity of thin films growth process. (paper)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-01-10

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

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  8. Analysis of stationary availability factor of two-level backbone computer networks with arbitrary topology

    Science.gov (United States)

    Rahman, P. A.

    2018-05-01

    This scientific paper deals with the two-level backbone computer networks with arbitrary topology. A specialized method, offered by the author for calculation of the stationary availability factor of the two-level backbone computer networks, based on the Markov reliability models for the set of the independent repairable elements with the given failure and repair rates and the methods of the discrete mathematics, is also discussed. A specialized algorithm, offered by the author for analysis of the network connectivity, taking into account different kinds of the network equipment failures, is also observed. Finally, this paper presents an example of calculation of the stationary availability factor for the backbone computer network with the given topology.

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

    International Nuclear Information System (INIS)

    Zaider, M.; Brenner, D.J.

    1985-01-01

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

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

    International Nuclear Information System (INIS)

    Cook, Norman D.

    2010-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-07-01

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

  12. Single atom oscillations

    International Nuclear Information System (INIS)

    Wiorkowski, P.; Walther, H.

    1990-01-01

    Modern methods of laser spectroscopy allow the study of single atoms or ions in an unperturbed environment. This has opened up interesting new experiments, among them the detailed study of radiation-atom coupling. In this paper, the following two experiments dealing with this problem are reviewed: the single-atom maser and the study of the resonance fluorescence of a single stored ion. The simplest and most fundamental system for studying radiation-matter coupling is a single two-level atom interacting with a single mode of an electromagnetic field in a cavity. This problem received a great deal of attention shortly after the maser was invented

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

    International Nuclear Information System (INIS)

    Molisch, A.F.

    1994-06-01

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

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

    Science.gov (United States)

    Fabbri, Marco; Cancellieri, Jennifer; Natale, Vincenzo

    2012-01-01

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

  15. 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.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  18. 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.

  19. An analytical model accounting for tip shape evolution during atom probe analysis of heterogeneous materials.

    Science.gov (United States)

    Rolland, N; Larson, D J; Geiser, B P; Duguay, S; Vurpillot, F; Blavette, D

    2015-12-01

    An analytical model describing the field evaporation dynamics of a tip made of a thin layer deposited on a substrate is presented in this paper. The difference in evaporation field between the materials is taken into account in this approach in which the tip shape is modeled at a mesoscopic scale. It was found that the non-existence of sharp edge on the surface is a sufficient condition to derive the morphological evolution during successive evaporation of the layers. This modeling gives an instantaneous and smooth analytical representation of the surface that shows good agreement with finite difference simulations results, and a specific regime of evaporation was highlighted when the substrate is a low evaporation field phase. In addition, the model makes it possible to calculate theoretically the tip analyzed volume, potentially opening up new horizons for atom probe tomographic reconstruction. Copyright © 2015 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

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

    2018-02-01

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

  1. Processor farming in two-level analysis of historical bridge

    Science.gov (United States)

    Krejčí, T.; Kruis, J.; Koudelka, T.; Šejnoha, M.

    2017-11-01

    This contribution presents a processor farming method in connection with a multi-scale analysis. In this method, each macro-scopic integration point or each finite element is connected with a certain meso-scopic problem represented by an appropriate representative volume element (RVE). The solution of a meso-scale problem provides then effective parameters needed on the macro-scale. Such an analysis is suitable for parallel computing because the meso-scale problems can be distributed among many processors. The application of the processor farming method to a real world masonry structure is illustrated by an analysis of Charles bridge in Prague. The three-dimensional numerical model simulates the coupled heat and moisture transfer of one half of arch No. 3. and it is a part of a complex hygro-thermo-mechanical analysis which has been developed to determine the influence of climatic loading on the current state of the bridge.

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

    Science.gov (United States)

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

    2018-05-01

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

  3. A Two-Level Sound Classification Platform for Environmental Monitoring

    Directory of Open Access Journals (Sweden)

    Stelios A. Mitilineos

    2018-01-01

    Full Text Available STORM is an ongoing European research project that aims at developing an integrated platform for monitoring, protecting, and managing cultural heritage sites through technical and organizational innovation. Part of the scheduled preventive actions for the protection of cultural heritage is the development of wireless acoustic sensor networks (WASNs that will be used for assessing the impact of human-generated activities as well as for monitoring potentially hazardous environmental phenomena. Collected sound samples will be forwarded to a central server where they will be automatically classified in a hierarchical manner; anthropogenic and environmental activity will be monitored, and stakeholders will be alarmed in the case of potential malevolent behavior or natural phenomena like excess rainfall, fire, gale, high tides, and waves. Herein, we present an integrated platform that includes sound sample denoising using wavelets, feature extraction from sound samples, Gaussian mixture modeling of these features, and a powerful two-layer neural network for automatic classification. We contribute to previous work by extending the proposed classification platform to perform low-level classification too, i.e., classify sounds to further subclasses that include airplane, car, and pistol sounds for the anthropogenic sound class; bird, dog, and snake sounds for the biophysical sound class; and fire, waterfall, and gale for the geophysical sound class. Classification results exhibit outstanding classification accuracy in both high-level and low-level classification thus demonstrating the feasibility of the proposed approach.

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

    Science.gov (United States)

    Groß, Axel

    2018-04-23

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2018-02-05

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

  6. Entanglement of two atoms interacting with a dissipative coherent cavity field without rotating wave approximation

    International Nuclear Information System (INIS)

    Kang Guo-Dong; Fang Mao-Fa; Ouyang Xi-Cheng; Deng Xiao-Juan

    2010-01-01

    Considering two identical two-level atoms interacting with a single-model dissipative coherent cavity field without rotating wave approximation, we explore the entanglement dynamics of the two atoms prepared in different states using concurrence. Interestingly, our results show that the entanglement between the two atoms that initially disentangled will come up to a large constant rapidly, and then keeps steady in the following time or always has its maximum when prepared in some special Bell states. The model considered in this study is a good candidate for quantum information processing especially for quantum computation as steady high-degree atomic entanglement resource obtained in dissipative cavity

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

    Science.gov (United States)

    Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas

    2014-02-01

    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 scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. Copyright © 2013 Wiley Periodicals, Inc.

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

    Science.gov (United States)

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

    2008-09-01

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

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

    Science.gov (United States)

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

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

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

    Science.gov (United States)

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

    2018-04-01

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

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

    Science.gov (United States)

    Lu, Shih-I.

    2018-01-01

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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  13. Dynamical generalization of a solvable family of two-electron model atoms with general interparticle repulsion

    International Nuclear Information System (INIS)

    Niehaus, T A; Suhai, S; March, N H

    2008-01-01

    Holas, Howard and March (2003 Phys. Lett. A 310 451) have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized by a specific interparticle potential energy u(r 12 ). Here, we make a start on the dynamic generalization of the harmonic external potential, the motivation being the serious criticism levelled recently against the foundations of time-dependent density-functional theory (e.g., Schirmer and Dreuw 2007 Phys. Rev. A 75 022513). In this context, we derive a simplified expression for the time-dependent electron density for arbitrary interparticle interaction, which is fully determined by a one-dimensional non-interacting Hamiltonian. Moreover, a closed solution for the momentum space density in the Moshinsky model is obtained

  14. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Nuri Yazdani

    2014-03-01

    Full Text Available Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD. Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.

  15. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes.

    Science.gov (United States)

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa; Park, Hyung Gyu; Utke, Ivo

    2014-01-01

    Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.

  16. 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.

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

    Science.gov (United States)

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

    2018-02-01

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

  18. Atomic physics modeling of transmission spectra of Sc-doped aerogel foams to support OMEGA experiments

    Energy Technology Data Exchange (ETDEWEB)

    Johns, H. M., E-mail: hjohns@lanl.gov; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Sherrill, M. E. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Brown, C. R. D.; Morton, J. W. [AWE Aldermaston, Berkshire, Reading RG7 4PR (United Kingdom); Hager, J. D. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Lockheed-Martin, 497 Electronics Parkway, Syracuse, New York 13221 (United States)

    2016-11-15

    We present synthetic transmission spectra generated with PrismSPECT utilizing both the ATBASE model and the Los Alamos opacity library (OPLIB) to evaluate whether an alternative choice in atomic data will impact modeling of experimental data from radiation transport experiments using Sc-doped aerogel foams (ScSi{sub 6}O{sub 12} at 75 mg/cm{sup 3} density). We have determined that in the 50-200 eV T{sub e} range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for T{sub e} = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to T{sub e} changes of ∼3 eV.

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

    Science.gov (United States)

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

    2015-12-28

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

  20. Spontaneous emission spectrum of a four-level atom coupled by three kinds of reservoirs

    International Nuclear Information System (INIS)

    Yang Dong; Wang Jian; Zhang, Hanzhuang; Yao Jinbo

    2007-01-01

    A model of a four-level atom embedded in a double-band photonic crystal (PC) is presented. The atomic transitions from the upper two levels to the lower two levels are coupled by the same reservoir which is assumed in turn to be isotropic PC modes, anisotropic PC modes and free vacuum modes. The effects of the fine structure of the atomic ground state levels and the quantum interference on the spontaneous emission spectrum of an atom are investigated in detail. Most interestingly, it is shown for the first time that new spontaneous emission lines are produced from the fine splitting of atomic ground state levels in the isotropic PC case. Quantum interference induces additional narrow spontaneous lines near the transition from the empty upper level to the lower levels

  1. Interacting two-level defects as sources of fluctuating high-frequency noise in superconducting circuits

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Clemens [ARC Centre of Excellence for Engineered Quantum Systems, The University of Queensland, Brisbane (Australia); Lisenfeld, Juergen [Physikalisches Institut, Karlsruhe Institute of Technology, Karlsruhe (Germany); Shnirman, Alexander [Institut fuer Theory der Kondensierten Materie, Karlsruhe Institute of Technology, Karlsruhe (Germany); LD Landau Institute for Theoretical Physics, Moscow (Russian Federation); Poletto, Stefano [IBM TJ Watson Research Centre, Yorktown Heights (United States)

    2016-07-01

    Since the very first experiments, superconducting circuits have suffered from strong coupling to environmental noise, destroying quantum coherence and degrading performance. In state-of-the-art experiments, it is found that the relaxation time of superconducting qubits fluctuates as a function of time. We present measurements of such fluctuations in a 3D-transmon circuit and develop a qualitative model based on interactions within a bath of background two-level systems (TLS) which emerge from defects in the device material. In our model, the time-dependent noise density acting on the qubit emerges from its near-resonant coupling to high-frequency TLS which experience energy fluctuations due to their interaction with thermally fluctuating TLS at low frequencies. We support the model by providing experimental evidence of such energy fluctuations observed in a single TLS in a phase qubit circuit.

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

    International Nuclear Information System (INIS)

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

    1981-01-01

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

  3. A Weighted Two-Level Bregman Method with Dictionary Updating for Nonconvex MR Image Reconstruction

    Directory of Open Access Journals (Sweden)

    Qiegen Liu

    2014-01-01

    Full Text Available Nonconvex optimization has shown that it needs substantially fewer measurements than l1 minimization for exact recovery under fixed transform/overcomplete dictionary. In this work, two efficient numerical algorithms which are unified by the method named weighted two-level Bregman method with dictionary updating (WTBMDU are proposed for solving lp optimization under the dictionary learning model and subjecting the fidelity to the partial measurements. By incorporating the iteratively reweighted norm into the two-level Bregman iteration method with dictionary updating scheme (TBMDU, the modified alternating direction method (ADM solves the model of pursuing the approximated lp-norm penalty efficiently. Specifically, the algorithms converge after a relatively small number of iterations, under the formulation of iteratively reweighted l1 and l2 minimization. Experimental results on MR image simulations and real MR data, under a variety of sampling trajectories and acceleration factors, consistently demonstrate that the proposed method can efficiently reconstruct MR images from highly undersampled k-space data and presents advantages over the current state-of-the-art reconstruction approaches, in terms of higher PSNR and lower HFEN values.

  4. 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…

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    Science.gov (United States)

    Eckert, Michael

    2014-04-01

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

  7. HELIOS-CR - A 1-D radiation-magnetohydrodynamics code with inline atomic kinetics modeling

    International Nuclear Information System (INIS)

    MacFarlane, J.J.; Golovkin, I.E.; Woodruff, P.R.

    2006-01-01

    HELIOS-CR is a user-oriented 1D radiation-magnetohydrodynamics code to simulate the dynamic evolution of laser-produced plasmas and z-pinch plasmas. It includes an in-line collisional-radiative (CR) model for computing non-LTE atomic level populations at each time step of the hydrodynamics simulation. HELIOS-CR has been designed for ease of use, and is well-suited for experimentalists, as well as graduate and undergraduate student researchers. The energy equations employed include models for laser energy deposition, radiation from external sources, and high-current discharges. Radiative transport can be calculated using either a multi-frequency flux-limited diffusion model, or a multi-frequency, multi-angle short characteristics model. HELIOS-CR supports the use of SESAME equation of state (EOS) tables, PROPACEOS EOS/multi-group opacity data tables, and non-LTE plasma properties computed using the inline CR modeling. Time-, space-, and frequency-dependent results from HELIOS-CR calculations are readily displayed with the HydroPLOT graphics tool. In addition, the results of HELIOS simulations can be post-processed using the SPECT3D Imaging and Spectral Analysis Suite to generate images and spectra that can be directly compared with experimental measurements. The HELIOS-CR package runs on Windows, Linux, and Mac OSX platforms, and includes online documentation. We will discuss the major features of HELIOS-CR, and present example results from simulations

  8. Deformed model Sp(4) model for studying pairing correlations in atomic nuclei

    CERN Document Server

    Georgieva, A I; Sviratcheva, K

    2002-01-01

    A fermion representation of the compact symplectic sp(4) algebra introduces a theoretical framework for describing pairing correlations in atomic nuclei. The important non-deformed and deformed subalgebras of sp sub ( sub q sub ) (4) and the corresponding reduction chains are explored for the multiple orbit problem. One realization of the u sub ( sub q sub ) (2) subalgebra is associated with the valence isospin, other reductions describe coupling between identical nucleons or proton-neutron pairs. Microscopic non-deformed and deformed Hamiltonians are expressed in terms of the generators of the sp(4) and sp sub q (4) algebras. In both cases eigenvalues of the isospin breaking Hamiltonian are fit to experimental ground state energies. The theory can be used to investigate the origin of the deformation and predict binding energies of nuclei in proton-rich regions. The q-deformation parameter changes the pairing strength and in so doing introduces a non-linear coupling into the collective degree of freedom

  9. Is the Oxygen Atom Static or Dynamic? The Effect of Generating Animations on Students' Mental Models of Atomic Structure

    Science.gov (United States)

    Akaygun, Sevil

    2016-01-01

    Visualizing the chemical structure and dynamics of particles has been challenging for many students; therefore, various visualizations and tools have been used in chemistry education. For science educators, it has been important to understand how students visualize and represent particular phenomena--i.e., their mental models-- to design more…

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

    International Nuclear Information System (INIS)

    Braams, B.J.

    2012-03-01

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

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

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

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Stoller, R.E.; Matsukawa, Y.

    2004-01-01

    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

  13. 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.

  14. Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

    Science.gov (United States)

    Links, Jon; Shen, Yibing

    2018-05-01

    We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    Science.gov (United States)

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

    2015-05-01

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

  17. Reduction of interferences in graphite furnace atomic absorption spectrometry by multiple linear regression modelling

    Science.gov (United States)

    Grotti, Marco; Abelmoschi, Maria Luisa; Soggia, Francesco; Tiberiade, Christian; Frache, Roberto

    2000-12-01

    The multivariate effects of Na, K, Mg and Ca as nitrates on the electrothermal atomisation of manganese, cadmium and iron were studied by multiple linear regression modelling. Since the models proved to efficiently predict the effects of the considered matrix elements in a wide range of concentrations, they were applied to correct the interferences occurring in the determination of trace elements in seawater after pre-concentration of the analytes. In order to obtain a statistically significant number of samples, a large volume of the certified seawater reference materials CASS-3 and NASS-3 was treated with Chelex-100 resin; then, the chelating resin was separated from the solution, divided into several sub-samples, each of them was eluted with nitric acid and analysed by electrothermal atomic absorption spectrometry (for trace element determinations) and inductively coupled plasma optical emission spectrometry (for matrix element determinations). To minimise any other systematic error besides that due to matrix effects, accuracy of the pre-concentration step and contamination levels of the procedure were checked by inductively coupled plasma mass spectrometric measurements. Analytical results obtained by applying the multiple linear regression models were compared with those obtained with other calibration methods, such as external calibration using acid-based standards, external calibration using matrix-matched standards and the analyte addition technique. Empirical models proved to efficiently reduce interferences occurring in the analysis of real samples, allowing an improvement of accuracy better than for other calibration methods.

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

    International Nuclear Information System (INIS)

    Henderson, M.G.; Reeves, G.D.; Moore, K.R.; Spence, H.E.; Jorgensen, A.M.; Roelof, E.C.

    1997-01-01

    Although the primary function of the CEP-PAD/IPS instrument on Polar is the measurement of energetic ions in-situ, it has also proven to be a very capable Energetic neutral Atom (ENA) imager. Raw ENA images are currently being constructed on a routine basis with a temporal resolution of minutes during both active and quiet times. However, while analyses of these images by themselves provide much information on the spatial distribution and dynamics of the energetic ion population in the ring current, detailed modeling is required to extract the actual ion distributions. In this paper, the authors present the initial results of forward modeling an IPS ENA image obtained during a small geo-magnetic storm on June 9, 1997. The equatorial ion distribution inferred with this technique reproduces the expected large noon/midnight and dawn/dusk asymmetries. The limitations of the model are discussed and a number of modifications to the basic forward modeling technique are proposed which should significantly improve its performance in future studies

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

    DEFF Research Database (Denmark)

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

    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...

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

    International Nuclear Information System (INIS)

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

    1987-01-01

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

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

    Science.gov (United States)

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

    2018-06-01

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

  2. Improved Genetic Algorithm with Two-Level Approximation for Truss Optimization by Using Discrete Shape Variables

    Directory of Open Access Journals (Sweden)

    Shen-yan Chen

    2015-01-01

    Full Text Available This paper presents an Improved Genetic Algorithm with Two-Level Approximation (IGATA to minimize truss weight by simultaneously optimizing size, shape, and topology variables. On the basis of a previously presented truss sizing/topology optimization method based on two-level approximation and genetic algorithm (GA, a new method for adding shape variables is presented, in which the nodal positions are corresponding to a set of coordinate lists. A uniform optimization model including size/shape/topology variables is established. First, a first-level approximate problem is constructed to transform the original implicit problem to an explicit problem. To solve this explicit problem which involves size/shape/topology variables, GA is used to optimize individuals which include discrete topology variables and shape variables. When calculating the fitness value of each member in the current generation, a second-level approximation method is used to optimize the continuous size variables. With the introduction of shape variables, the original optimization algorithm was improved in individual coding strategy as well as GA execution techniques. Meanwhile, the update strategy of the first-level approximation problem was also improved. The results of numerical examples show that the proposed method is effective in dealing with the three kinds of design variables simultaneously, and the required computational cost for structural analysis is quite small.

  3. A novel two-level dynamic parallel data scheme for large 3-D SN calculations

    International Nuclear Information System (INIS)

    Sjoden, G.E.; Shedlock, D.; Haghighat, A.; Yi, C.

    2005-01-01

    We introduce a new dynamic parallel memory optimization scheme for executing large scale 3-D discrete ordinates (Sn) simulations on distributed memory parallel computers. In order for parallel transport codes to be truly scalable, they must use parallel data storage, where only the variables that are locally computed are locally stored. Even with parallel data storage for the angular variables, cumulative storage requirements for large discrete ordinates calculations can be prohibitive. To address this problem, Memory Tuning has been implemented into the PENTRAN 3-D parallel discrete ordinates code as an optimized, two-level ('large' array, 'small' array) parallel data storage scheme. Memory Tuning can be described as the process of parallel data memory optimization. Memory Tuning dynamically minimizes the amount of required parallel data in allocated memory on each processor using a statistical sampling algorithm. This algorithm is based on the integral average and standard deviation of the number of fine meshes contained in each coarse mesh in the global problem. Because PENTRAN only stores the locally computed problem phase space, optimal two-level memory assignments can be unique on each node, depending upon the parallel decomposition used (hybrid combinations of angular, energy, or spatial). As demonstrated in the two large discrete ordinates models presented (a storage cask and an OECD MOX Benchmark), Memory Tuning can save a substantial amount of memory per parallel processor, allowing one to accomplish very large scale Sn computations. (authors)

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  5. Test of Bell's inequality using the one-atom micromaser

    Indian Academy of Sciences (India)

    However, the advantages of using two-level Rydberg atoms for test- ing Bell's inequalities are ... A couple of two-level. Rydberg atoms ... of decoherence on atomic statistics obtained through numerical analysis is presented inЬ4 where we also ...

  6. Bag-model analyses of proton-antiproton scattering and atomic bound states

    International Nuclear Information System (INIS)

    Alberg, M.A.; Freedman, R.A.; Henley, E.M.; Hwang, W.P.; Seckel, D.; Wilets, L.

    1983-01-01

    We study proton-antiproton (pp-bar ) scattering using the static real potential of Bryan and Phillips outside a cutoff radius rsub0 and two different shapes for the imaginary potential inside a radius R*. These forms, motivated by bag models, are a one-gluon-annihilation potential and a simple geometric-overlap form. In both cases there are three adjustable parameters: the effective bag radius R*, the effective strong coupling constant αsubssup*, and rsub0. There is also a choice for the form of the real potential inside the cutoff radius rsub0. Analysis of the pp-bar scattering data in the laboratory-momentum region 0.4--0.7 GeV/c yields an effective nucleon bag radius R* in the range 0.6--1.1 fm, with the best fit obtained for R* = 0.86 fm. Arguments are presented that the deduced value of R* is likely to be an upper bound on the isolated nucleon bag radius. The present results are consistent with the range of bag radii in current bag models. We have also used the resultant optical potential to calculate the shifts and widths of the sup3Ssub1 and sup1Ssub0 atomic bound states of the pp-bar system. For both states we find upward (repulsive) shifts and widths of about 1 keV. We find no evidence for narrow, strongly bound pp-bar states in our potential model

  7. Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems.

    Science.gov (United States)

    Zhong, Jian-Qiang; Wang, Mengen; Akter, Nusnin; Kestell, John D; Boscoboinik, Alejandro M; Kim, Taejin; Stacchiola, Dario J; Lu, Deyu; Boscoboinik, J Anibal

    2017-07-17

    The confinement of noble gases on nanostructured surfaces, in contrast to bulk materials, at non-cryogenic temperatures represents a formidable challenge. In this work, individual Ar atoms are trapped at 300 K in nano-cages consisting of (alumino)silicate hexagonal prisms forming a two-dimensional array on a planar surface. The trapping of Ar atoms is detected in situ using synchrotron-based ambient pressure X-ray photoelectron spectroscopy. The atoms remain in the cages upon heating to 400 K. The trapping and release of Ar is studied combining surface science methods and density functional theory calculations. While the frameworks stay intact with the inclusion of Ar atoms, the permeability of gasses (for example, CO) through them is significantly affected, making these structures also interesting candidates for tunable atomic and molecular sieves. These findings enable the study of individually confined noble gas atoms using surface science methods, opening up new opportunities for fundamental research.

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

    International Nuclear Information System (INIS)

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

    1994-01-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  10. Protein folding simulations: from coarse-grained model to all-atom model.

    Science.gov (United States)

    Zhang, Jian; Li, Wenfei; Wang, Jun; Qin, Meng; Wu, Lei; Yan, Zhiqiang; Xu, Weixin; Zuo, Guanghong; Wang, Wei

    2009-06-01

    Protein folding is an important and challenging problem in molecular biology. During the last two decades, molecular dynamics (MD) simulation has proved to be a paramount tool and was widely used to study protein structures, folding kinetics and thermodynamics, and structure-stability-function relationship. It was also used to help engineering and designing new proteins, and to answer even more general questions such as the minimal number of amino acid or the evolution principle of protein families. Nowadays, the MD simulation is still undergoing rapid developments. The first trend is to toward developing new coarse-grained models and studying larger and more complex molecular systems such as protein-protein complex and their assembling process, amyloid related aggregations, and structure and motion of chaperons, motors, channels and virus capsides; the second trend is toward building high resolution models and explore more detailed and accurate pictures of protein folding and the associated processes, such as the coordination bond or disulfide bond involved folding, the polarization, charge transfer and protonate/deprotonate process involved in metal coupled folding, and the ion permeation and its coupling with the kinetics of channels. On these new territories, MD simulations have given many promising results and will continue to offer exciting views. Here, we review several new subjects investigated by using MD simulations as well as the corresponding developments of appropriate protein models. These include but are not limited to the attempt to go beyond the topology based Gō-like model and characterize the energetic factors in protein structures and dynamics, the study of the thermodynamics and kinetics of disulfide bond involved protein folding, the modeling of the interactions between chaperonin and the encapsulated protein and the protein folding under this circumstance, the effort to clarify the important yet still elusive folding mechanism of protein BBL

  11. Transmission-line resonators for the study of individual two-level tunneling systems

    Science.gov (United States)

    Brehm, Jan David; Bilmes, Alexander; Weiss, Georg; Ustinov, Alexey V.; Lisenfeld, Jürgen

    2017-09-01

    Parasitic two-level tunneling systems (TLS) emerge in amorphous dielectrics and constitute a serious nuisance for various microfabricated devices, where they act as a source of noise and decoherence. Here, we demonstrate a new test bed for the study of TLS in various materials which provides access to properties of individual TLS as well as their ensemble response. We terminate a superconducting transmission-line resonator with a capacitor that hosts TLS in its dielectric. By tuning TLS via applied mechanical strain, we observe the signatures of individual TLS strongly coupled to the resonator in its transmission characteristics and extract the coupling components of their dipole moments and energy relaxation rates. The strong and well-defined coupling to the TLS bath results in pronounced resonator frequency fluctuations and excess phase noise, through which we can study TLS ensemble effects such as spectral diffusion, and probe theoretical models of TLS interactions.

  12. TWO-LEVEL HIERARCHICAL COORDINATION QUEUING METHOD FOR TELECOMMUNICATION NETWORK NODES

    Directory of Open Access Journals (Sweden)

    M. V. Semenyaka

    2014-07-01

    Full Text Available The paper presents hierarchical coordination queuing method. Within the proposed method a queuing problem has been reduced to optimization problem solving that was presented as two-level hierarchical structure. The required distribution of flows and bandwidth allocation was calculated at the first level independently for each macro-queue; at the second level solutions obtained on lower level for each queue were coordinated in order to prevent probable network link overload. The method of goal coordination has been determined for multilevel structure managing, which makes it possible to define the order for consideration of queue cooperation restrictions and calculation tasks distribution between levels of hierarchy. Decisions coordination was performed by the method of Lagrange multipliers. The study of method convergence has been carried out by analytical modeling.

  13. On Two-Level State-Dependent Routing Polling Systems with Mixed Service

    Directory of Open Access Journals (Sweden)

    Guan Zheng

    2015-01-01

    Full Text Available Based on priority differentiation and efficiency of the system, we consider an N+1 queues’ single-server two-level polling system which consists of one key queue and N normal queues. The novel contribution of the present paper is that we consider that the server just polls active queues with customers waiting in the queue. Furthermore, key queue is served with exhaustive service and normal queues are served with 1-limited service in a parallel scheduling. For this model, we derive an expression for the probability generating function of the joint queue length distribution at polling epochs. Based on these results, we derive the explicit closed-form expressions for the mean waiting time. Numerical examples demonstrate that theoretical and simulation results are identical and the new system is efficient both at key queue and normal queues.

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

    International Nuclear Information System (INIS)

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-01

    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

  15. [Research on optimization of mathematical model of flow injection-hydride generation-atomic fluorescence spectrometry].

    Science.gov (United States)

    Cui, Jian; Zhao, Xue-Hong; Wang, Yan; Xiao, Ya-Bing; Jiang, Xue-Hui; Dai, Li

    2014-01-01

    Flow injection-hydride generation-atomic fluorescence spectrometry was a widely used method in the industries of health, environmental, geological and metallurgical fields for the merit of high sensitivity, wide measurement range and fast analytical speed. However, optimization of this method was too difficult as there exist so many parameters affecting the sensitivity and broadening. Generally, the optimal conditions were sought through several experiments. The present paper proposed a mathematical model between the parameters and sensitivity/broadening coefficients using the law of conservation of mass according to the characteristics of hydride chemical reaction and the composition of the system, which was proved to be accurate as comparing the theoretical simulation and experimental results through the test of arsanilic acid standard solution. Finally, this paper has put a relation map between the parameters and sensitivity/broadening coefficients, and summarized that GLS volume, carrier solution flow rate and sample loop volume were the most factors affecting sensitivity and broadening coefficients. Optimizing these three factors with this relation map, the relative sensitivity was advanced by 2.9 times and relative broadening was reduced by 0.76 times. This model can provide a theoretical guidance for the optimization of the experimental conditions.

  16. 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.

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

    Science.gov (United States)

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

    2017-12-01

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

  18. Numerical modeling of carrier gas flow in atomic layer deposition vacuum reactor: A comparative study of lattice Boltzmann models

    International Nuclear Information System (INIS)

    Pan, Dongqing; Chien Jen, Tien; Li, Tao; Yuan, Chris

    2014-01-01

    This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired

  19. Numerical modeling of carrier gas flow in atomic layer deposition vacuum reactor: A comparative study of lattice Boltzmann models

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Dongqing; Chien Jen, Tien [Department of Mechanical Engineering, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin 53201 (United States); Li, Tao [School of Mechanical Engineering, Dalian University of Technology, Dalian 116024 (China); Yuan, Chris, E-mail: cyuan@uwm.edu [Department of Mechanical Engineering, University of Wisconsin-Milwaukee, 3200 North Cramer Street, Milwaukee, Wisconsin 53211 (United States)

    2014-01-15

    This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired.

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

    Science.gov (United States)

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

    2015-06-14

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

  1. Resonance Fluorescence of a Two-Level Atom Near a Metal Surface. II. Case of a Strong Driving Field,

    Science.gov (United States)

    1984-02-01

    XYH thanks Prof. M. G. Raymer for a useful discussion. REFERENCES 1. X. Y. Huang, J. Lin and T. F. George, J. Chem. Phys., 80, 893 (1984). 2. X. Y...Mollow, Phys. Rev. A, 15, 1023 (1977). 12. J. L. Carlsten, A. Sz6ke and M. G. Raymer , Phys. Rev. A, 15, 1029 (1977). 13. H. Kuhn, J. Chem. Phys. 53, 101...Evanston, Illinois 60201 Austin, Texas 78712 Dr. Robert M. Hexter Dr. R. P. Van Duyne Department of Chemistry Chemistry Department University of Minnesota

  2. Observation of the widening and shifting of EIT windows in a quasi-degenerate two-level atomic system

    International Nuclear Information System (INIS)

    Dong Yabin; Zhang Junxiang; Wang Haihong; Gao Jiangrui

    2006-01-01

    Widening and shifting the EIT windows in a closed transition F e = 2 ↔ F g = 3 driven by linearly polarized coupling lights and probed by circularly polarized lights are observed in Cs vapour. It is shown that by increasing the strength of magnetic field i.e. Zeeman splitting in the upper and lower levels, the electromagnetically induced transparency window is divided into two windows and the EIT maxima are shifted away from the zero detuning. In the contrast, if the strength of the magnetic field is fixed and the Rabi frequency of coupling beam is increased, the two EIT windows become wider, and the gap between the two EIT windows becomes smaller and smaller. These effects are also theoretically discussed and they are qualitatively in agreement with the theoretical results

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    KAUST Repository

    Kaushik, Ananth P.; Clancy, Paulette

    2012-01-01

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

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

    NARCIS (Netherlands)

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

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

  6. A model for the interaction between F centers and H atoms in ionic crystals

    International Nuclear Information System (INIS)

    Dumke, V.R.; Souza, M. de

    1975-01-01

    The interaction between an F center and neutral hydrogen atoms, the most simple paramagnetic defects in ionic crystals, is described in terms of a perturbation theory of two square potential wells. The good agreement with experimental data indicates that lattice distortion due to the presence of the hydrogen atoms is negligible [pt

  7. Interactions between C and Cu atoms in single-layer graphene: direct observation and modelling.

    Science.gov (United States)

    Kano, Emi; Hashimoto, Ayako; Kaneko, Tomoaki; Tajima, Nobuo; Ohno, Takahisa; Takeguchi, Masaki

    2016-01-07

    Metal doping into the graphene lattice has been studied recently to develop novel nanoelectronic devices and to gain an understanding of the catalytic activities of metals in nanocarbon structures. Here we report the direct observation of interactions between Cu atoms and single-layer graphene by transmission electron microscopy. We document stable configurations of Cu atoms in the graphene sheet and unique transformations of graphene promoted by Cu atoms. First-principles calculations based on density functional theory reveal a reduction of energy barrier that caused rotation of C-C bonds near Cu atoms. We discuss two driving forces, electron irradiation and in situ heating, and conclude that the observed transformations were mainly promoted by electron irradiation. Our results suggest that individual Cu atoms can promote reconstruction of single-layer graphene.

  8. 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.

  9. 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…

  10. Effectiveness of an Asynchronous Online Module on University Students' Understanding of the Bohr Model of the Hydrogen Atom

    Science.gov (United States)

    Farina, William J., Jr.; Bodzin, Alec M.

    2018-01-01

    Web-based learning is a growing field in education, yet empirical research into the design of high quality Web-based university science instruction is scarce. A one-week asynchronous online module on the Bohr Model of the atom was developed and implemented guided by the knowledge integration framework. The unit design aligned with three identified…

  11. The Development of Open University New Generation Learning Model Using Research and Development for Atomic Physics Course PEFI4421

    Science.gov (United States)

    Prayekti

    2017-01-01

    This research was aimed at developing printed teaching materials of Atomic Physics PEFI4421 Course using Research and Development (R & D) model; which consisted of three major set of activities. The first set consisted of seven stages, the second set consisted of one stage, and the third set consisted of seven stages. This research study was…

  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

    2016-01-01

    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…

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

    International Nuclear Information System (INIS)

    Favalli, Renata Cristina

    2002-01-01

    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

  14. 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

  15. Calculating trajectories for atoms in near-resonant lightfields

    International Nuclear Information System (INIS)

    Scholten, R.E.; O' Kane, T.J.; Mackin, T.R.; Hunt, T.A.; Farrell, P.M.

    1999-01-01

    We review several methods for calculating the time development of the internal state and the external motion of atoms in near-resonant light fields, with emphasis on studying the focussing of atomic beams into microscopic and potentially nanoscopic patterns. Three different approaches are considered: two-level semiclassical, multi-level semiclassical, and the Monte Carlo wavefunction method. The two-level semiclassical technique of McClelland and Scheinfein (1991) and McClelland (1995) is extended to three dimensions, and used to calculate the trajectories of atoms and the imaging properties of a simple lens formed from a near-resonant travelling TEM 01 mode laser. The model is then extended to multi-level atoms, where we calculate the density matrix for the internal state of a sample of thermal atoms in a standing wave, and show how cooling processes can be simulated. Finally, we use the Monte Carlo wavefunction method to calculate the internal state of the atom, and compare the results and required computation time to those of the multi-level semiclassical technique. (authors)

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  17. Phase transitions in an Ising model for monolayers of coadsorbed atoms

    International Nuclear Information System (INIS)

    Lee, H.H.; Landau, D.P.

    1979-01-01

    A Monte Carlo method is used to study a simple S=1 Ising (lattice-gas) model appropriate for monolayers composed of two kinds of atoms on cubic metal substrates H = K/sub nn/ Σ/sub nn/ S 2 /sub i/zS 2 /sub j/z + J/sub nnn/ Σ/sub nnn/ S/sub i/zS/sub j/z + Δ Σ/sub i/ S 2 /sub i/z (where nn denotes nearest-neighbor and nnn next-nearest-neighbor pairs). The phase diagram is determined over a wide range of Δ and T for K/sub nn//J/sub nnn/=1/4. For small (or negative) Δ we find an antiferromagnetic 2 x 1 ordered phase separated from the disordered state by a line of second-order phase transitions. The 2 x 1 phase is separated by a line of first-order transitions from a c (2 x 2) phase which appears for larger Δ. The 2 x 1 and c (2 x 2) phases become simultaneously critical at a bicritical point and the phase boundary of the c (2 x 2) → disordered transition shows a tricritical point

  18. 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.

  19. MODELING THE ATOMIC-TO-MOLECULAR TRANSITION AND CHEMICAL DISTRIBUTIONS OF TURBULENT STAR-FORMING CLOUDS

    Energy Technology Data Exchange (ETDEWEB)

    Offner, Stella S. R. [Department of Astronomy, Yale University, New Haven, CT 06511 (United States); Bisbas, Thomas G.; Viti, Serena [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6B (United Kingdom); Bell, Tom A., E-mail: stella.offner@yale.edu [Centro de Astrobiologia (CSIC-INTA), Carretera de Ajalvir, km 4, E-28850 Madrid (Spain)

    2013-06-10

    We use 3D-PDR, a three-dimensional astrochemistry code for modeling photodissociation regions (PDRs), to post-process hydrodynamic simulations of turbulent, star-forming clouds. We focus on the transition from atomic to molecular gas, with specific attention to the formation and distribution of H, C{sup +}, C, H{sub 2}, and CO. First, we demonstrate that the details of the cloud chemistry and our conclusions are insensitive to the simulation spatial resolution, to the resolution at the cloud edge, and to the ray angular resolution. We then investigate the effect of geometry and simulation parameters on chemical abundances and find weak dependence on cloud morphology as dictated by gravity and turbulent Mach number. For a uniform external radiation field, we find similar distributions to those derived using a one-dimensional PDR code. However, we demonstrate that a three-dimensional treatment is necessary for a spatially varying external field, and we caution against using one-dimensional treatments for non-symmetric problems. We compare our results with the work of Glover et al., who self-consistently followed the time evolution of molecule formation in hydrodynamic simulations using a reduced chemical network. In general, we find good agreement with this in situ approach for C and CO abundances. However, the temperature and H{sub 2} abundances are discrepant in the boundary regions (A{sub v} {<=} 5), which is due to the different number of rays used by the two approaches.

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

    Science.gov (United States)

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

    2016-01-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  2. Inelastic collisions of medium energy atomic elements. Qualitative model of energy losses during collisions

    International Nuclear Information System (INIS)

    Pustovit, A.N.

    2006-01-01

    A new approach to the theoretical description of energy losses of atomic particle of medium energy during their interaction with the substance is proposed. The corner-stone of this approach is the supposition that all of the collision processes have inelastic nature during particle movement through the substance, while the calculation of the atomic particles braking is based on the law of their dispersion and the laws of energy and momentum conservation at the inelastic collisions. It is shown that inelastic atomic collision there are three dispersion zones for the only potential interaction with different laws, which characterize energy losses. The application conditions of this approach are determined [ru

  3. A phenomenological model for collisional coherence transfer in an optically pumped atomic system

    Energy Technology Data Exchange (ETDEWEB)

    Khanbekyan, K; Bevilaqua, G; Mariotti, E; Moi, L [Universita degli Studi di Siena, Siena, 53100 (Italy); Khanbekyan, A; Papoyan, A, E-mail: karen.khanbekyan@gmail.com [Institute for Physical Research, National Academy of Sciences, Ashtarak 2 (Armenia)

    2011-03-14

    We consider a dual {Lambda}-system under double laser excitation to investigate the possibility of indirect coherence transfer between atomic ground states through an excited state. The atomic system is excited by a frequency modulated pump laser and probed by a low-power cw laser. All the decoherence mechanisms are discussed and taken into account. Adjustment of parameters of the two radiations aimed at maximization of coherence transfer is addressed. The study can help to understand the phenomena as collisional transfer of coherence and can find application in the experimental realization of atomic sensors.

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

    Directory of Open Access Journals (Sweden)

    Atsushi M. Ito

    2017-08-01

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

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

    International Nuclear Information System (INIS)

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

    2001-01-01

    This article is a short version of the ENET number 210359. This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Strom ohne Atom' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratorium Plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects

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

    International Nuclear Information System (INIS)

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

    2001-01-01

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

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

    Science.gov (United States)

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

    2018-03-01

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

  8. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-09-01

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

  9. Two-step values for games with two-level communication structure

    NARCIS (Netherlands)

    Béal, Silvain; Khmelnitskaya, Anna Borisovna; Solal, Philippe

    TU games with two-level communication structure, in which a two-level communication structure relates fundamentally to the given coalition structure and consists of a communication graph on the collection of the a priori unions in the coalition structure, as well as a collection of communication

  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. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation.

    Science.gov (United States)

    Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

    2017-03-09

    Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O 2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

  12. Dynamics of a quantum two-level system under the action of phase-diffusion field

    Energy Technology Data Exchange (ETDEWEB)

    Sobakinskaya, E.A. [Institute for Physics of Microstructures of RAS, Nizhny Novgorod, 603950 (Russian Federation); Pankratov, A.L., E-mail: alp@ipm.sci-nnov.ru [Institute for Physics of Microstructures of RAS, Nizhny Novgorod, 603950 (Russian Federation); Vaks, V.L. [Institute for Physics of Microstructures of RAS, Nizhny Novgorod, 603950 (Russian Federation)

    2012-01-09

    We study a behavior of quantum two-level system, interacting with noisy phase-diffusion field. The dynamics is shown to split into two regimes, determined by the coherence time of the phase-diffusion field. For both regimes we present a model of quantum system behavior and discuss possible applications of the obtained effect for spectroscopy. In particular, the obtained analytical formula for the macroscopic polarization demonstrates that the phase-diffusion field does not affect the absorption line shape, which opens up an intriguing possibility of noisy spectroscopy, based on broadband sources with Lorentzian line shape. -- Highlights: ► We study dynamics of quantum system interacting with noisy phase-diffusion field. ► At short times the phase-diffusion field induces polarization in the quantum system. ► At long times the noise leads to polarization decay and heating of a quantum system. ► Simple model of interaction is derived. ► Application of the described effects for spectroscopy is discussed.

  13. DNCON2: improved protein contact prediction using two-level deep convolutional neural networks.

    Science.gov (United States)

    Adhikari, Badri; Hou, Jie; Cheng, Jianlin

    2018-05-01

    Significant improvements in the prediction of protein residue-residue contacts are observed in the recent years. These contacts, predicted using a variety of coevolution-based and machine learning methods, are the key contributors to the recent progress in ab initio protein structure prediction, as demonstrated in the recent CASP experiments. Continuing the development of new methods to reliably predict contact maps is essential to further improve ab initio structure prediction. In this paper we discuss DNCON2, an improved protein contact map predictor based on two-level deep convolutional neural networks. It consists of six convolutional neural networks-the first five predict contacts at 6, 7.5, 8, 8.5 and 10 Å distance thresholds, and the last one uses these five predictions as additional features to predict final contact maps. On the free-modeling datasets in CASP10, 11 and 12 experiments, DNCON2 achieves mean precisions of 35, 50 and 53.4%, respectively, higher than 30.6% by MetaPSICOV on CASP10 dataset, 34% by MetaPSICOV on CASP11 dataset and 46.3% by Raptor-X on CASP12 dataset, when top L/5 long-range contacts are evaluated. We attribute the improved performance of DNCON2 to the inclusion of short- and medium-range contacts into training, two-level approach to prediction, use of the state-of-the-art optimization and activation functions, and a novel deep learning architecture that allows each filter in a convolutional layer to access all the input features of a protein of arbitrary length. The web server of DNCON2 is at http://sysbio.rnet.missouri.edu/dncon2/ where training and testing datasets as well as the predictions for CASP10, 11 and 12 free-modeling datasets can also be downloaded. Its source code is available at https://github.com/multicom-toolbox/DNCON2/. chengji@missouri.edu. Supplementary data are available at Bioinformatics online.

  14. Anisotropic atomic packing model for abnormal grain growth mechanism of WC-25 wt.% Co alloy

    International Nuclear Information System (INIS)

    Ryoo, H.S.; Hwang, S.K.

    1998-01-01

    During liquid phase sintering, cemented carbide particles grow into either faceted or non-faceted grain shapes depending on ally system. In case of WC-Co alloy, prism-shape faceted grains with (0001) planes and {1 bar 100} planes on each face are observed, and furthermore an abnormal grain growth has been reported to occur. When abnormal grain growth occurs in WC crystals, dimension ratio, R, of the length of the side of the triangular prism face to the height of the prism is higher than 4 whereas that for normal grains is approximately 2. Abnormal grain growth in this alloy is accelerated by the fineness of starting powders and by high sintering temperature. To account for the mechanism of the abnormal grain growth, there are two proposed models which drew much research attention: nucleation and subsequent carburization and transformation of η (W 3 Co 3 C) phase into WC, and coalescence of coarse WC grains through dissolution and re-precipitation. Park et al. proposed a two-dimensional nucleation theory to explain the abnormal grain growth of faceted grains. There are questions, however, on the role of η phase on abnormal grain growth. The mechanism of coalescence of spherical grains as proposed by Kingery is also unsuitable for faceted grains. So far theories on abnormal grain growth do not provide a satisfactory explanation on the change of R value during the growth process. In the present work a new mechanism of nucleation and growth of faceted WC grains is proposed on the ground of anisotropic packing sequence of each atom

  15. 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.

  16. Two level undercut-profile substrate for filamentary YBa2Cu3O7 coated conductors

    DEFF Research Database (Denmark)

    Wulff, Anders Christian; Solovyov, M.; Gömöry, Fedor

    2015-01-01

    A novel substrate design is presented for scalable industrial production of filamentary coated conductors (CCs). The new substrate, called ‘two level undercut-profile substrate (2LUPS)’, has two levels of plateaus connected by walls with an undercut profile. The undercuts are made to produce...... a shading effect during subsequent deposition of layers, thereby creating gaps in the superconducting layer deposited on the curved walls between the two levels. It is demonstrated that such 2LUPS-based CCs can be produced in a large-scale production system using standard deposition processes...

  17. Inverse problem for a two-level medium with an inhomgeneously broadened transition in the field of a periodic wave

    International Nuclear Information System (INIS)

    Zabolotskii, A.A.

    1995-01-01

    The inverse problem is considered for a spectral problem, which is formally equivalent to a system of Bloch equations for an inhomogeneously broadened transition interacting with the electric field. Two cases are considered to demonstrate that, for any given frequency interval, one can determine the pulse of the shape which corresponds to the interaction with only this frequency interval. In the general case, the pulse shape is described by a nonlinear periodic wave. The first example is the resonance interaction of light with a gas of two-level atoms. The second example is interaction of a linearly polarized light with the molecular J-J transition, where J much-gt 1. In the latter case, the role of inhomogeneous broadening belongs to the frequency shift induced by the applied magnetic field. 10 refs

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-12-15

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

  19. The entanglement evolution between two entangled atoms

    Indian Academy of Sciences (India)

    Entanglement is an important resource for quantum information processing. [1–3] and also one of the most important nonclassical properties in quantum theory. ... consideration, which consists of two entangled two-level atoms A and B with ...

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  1. 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.

  2. Floquet Engineering of Correlated Tunneling in the Bose-Hubbard Model with Ultracold Atoms.

    Science.gov (United States)

    Meinert, F; Mark, M J; Lauber, K; Daley, A J; Nägerl, H-C

    2016-05-20

    We report on the experimental implementation of tunable occupation-dependent tunneling in a Bose-Hubbard system of ultracold atoms via time-periodic modulation of the on-site interaction energy. The tunneling rate is inferred from a time-resolved measurement of the lattice site occupation after a quantum quench. We demonstrate coherent control of the tunneling dynamics in the correlated many-body system, including full suppression of tunneling as predicted within the framework of Floquet theory. We find that the tunneling rate explicitly depends on the atom number difference in neighboring lattice sites. Our results may open up ways to realize artificial gauge fields that feature density dependence with ultracold atoms.

  3. Using Balls of Different Sports To Model the Variation of Atomic Sizes

    Science.gov (United States)

    Pinto, Gabriel

    1998-06-01

    In this article, an analogy is described about the order of magnitude of the variation of atomic sizes that can be used for discussion in introductory chemistry classes. The order of magnitude of this variation, involving microscopic magnitudes, is difficult for students to imagine. For the most part, the students are very familiar with the world of sports. In any case for example, the teacher can make use of the wide, informative coverage given to the olympic games or similar events, where different sports are televised in a few days. The radii of official balls for seven well-known sports are given, and students must assign an atom to each ball by using tabulated single-bond, covalent radii and by assigning the smallest ball (i.e., corresponding to ping-pong) to the smallest atom (i.e., hydrogen). The balls can also be used to show how the ionic radii change upon ionization.

  4. Assessment of ion-atom collision data for magnetic fusion plasma edge modelling

    International Nuclear Information System (INIS)

    Phaneuf, R.A.

    1990-01-01

    Cross-section data for ion-atom collision processes which play important roles in the edge plasma of magnetically-confined fusion devices are surveyed and reviewed. The species considered include H, He, Li, Be, C, O, Ne, Al, Si, Ar, Ti, Cr, Fe, Ni, Cu, Mo, W and their ions. The most important ion-atom collision processes occurring in the edge plasma are charge-exchange reactions. Excitation and ionization processes are also considered. The scope is limited to atomic species and to collision velocities corresponding to plasma ion temperatures in the 2-200 eV range. Sources of evaluated or recommended data are presented where possible, and deficiencies in the data base are indicated. 42 refs., 1 fig., 4 tabs

  5. Efficiency analysis on a two-level three-phase quasi-soft-switching inverter

    DEFF Research Database (Denmark)

    Geng, Pan; Wu, Weimin; Huang, Min

    2013-01-01

    When designing an inverter, an engineer often needs to select and predict the efficiency beforehand. For the standard inverters, plenty of researches are analyzing the power losses and also many software tools are being used for efficiency calculation. In this paper, the efficiency calculation...... for non-conventional inverters with special shoot-through state is introduced and illustrated through the analysis on a special two-level three-phase quasi-soft-switching inverter. Efficiency comparison between the classical two-stage two-level three-phase inverter and the two-level three-phase quasi......-soft-switching inverter is carried out. A 10 kW/380 V prototype is constructed to verify the analysis. The experimental results show that the efficiency of the new inverter is higher than that of the traditional two-stage two- level three-phase inverter....

  6. The photonics collapse-revival's of intensity-dependent coupling of lambda atoms and fields

    International Nuclear Information System (INIS)

    Hajivandi, J.; Golshan, M. M.

    2007-01-01

    In this paper, we extend the intensity-dependent coupling of the interaction of two-level atoms and an electromagnetic field, originated by Sivakumar, to that of Λ-type atoms. In addition, we assume that the interaction occurs in a Kerr medium. In the present model we allow the Λ-type atom to interact with two quantized electromagnetic fields, one of which is initially coherent while the other one is not. We thus report the effect of such coupling and the medium on the collapse-revival's of the photonic mean numbers.

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

    Science.gov (United States)

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

    2013-11-13

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

  8. Spectral density of Cooper pairs in two level quantum dot–superconductors Josephson junction

    Energy Technology Data Exchange (ETDEWEB)

    Dhyani, A., E-mail: archana.d2003@gmail.com [Department of Physics, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India); Rawat, P.S. [Department of Nuclear Science and Technology, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India); Tewari, B.S., E-mail: bstewari@ddn.upes.ac.in [Department of Physics, University of Petroleum and Energy Studies, Dehradun 248007, Uttarakhand (India)

    2016-09-15

    Highlights: • The present work deals with the study of the electronic spectral density of electron pairs and its effect in charge transport in superconductor-quantum dot-superconductor junctions. • The charge transfer across such junctions can be controlled by changing the positions of the dot level. • The Josephson supercurrent can also be tuned by controlling the position of quantum dot energy levels. - Abstract: In the present paper, we report the role of quantum dot energy levels on the electronic spectral density for a two level quantum dot coupled to s-wave superconducting leads. The theoretical arguments in this work are based on the Anderson model so that it necessarily includes dot energies, single particle tunneling and superconducting order parameter for BCS superconductors. The expression for single particle spectral function is obtained by using the Green's function equation of motion technique. On the basis of numerical computation of spectral function of superconducting leads, it has been found that the charge transfer across such junctions can be controlled by the positions and availability of the dot levels.

  9. Vorticity, backscatter and counter-gradient transport predictions using two-level simulation of turbulent flows

    Science.gov (United States)

    Ranjan, R.; Menon, S.

    2018-04-01

    The two-level simulation (TLS) method evolves both the large-and the small-scale fields in a two-scale approach and has shown good predictive capabilities in both isotropic and wall-bounded high Reynolds number (Re) turbulent flows in the past. Sensitivity and ability of this modelling approach to predict fundamental features (such as backscatter, counter-gradient turbulent transport, small-scale vorticity, etc.) seen in high Re turbulent flows is assessed here by using two direct numerical simulation (DNS) datasets corresponding to a forced isotropic turbulence at Taylor's microscale-based Reynolds number Reλ ≈ 433 and a fully developed turbulent flow in a periodic channel at friction Reynolds number Reτ ≈ 1000. It is shown that TLS captures the dynamics of local co-/counter-gradient transport and backscatter at the requisite scales of interest. These observations are further confirmed through a posteriori investigation of the flow in a periodic channel at Reτ = 2000. The results reveal that the TLS method can capture both the large- and the small-scale flow physics in a consistent manner, and at a reduced overall cost when compared to the estimated DNS or wall-resolved LES cost.

  10. Acoustic interactions between inversion symmetric and asymmetric two-level systems

    International Nuclear Information System (INIS)

    Churkin, A; Schechter, M; Barash, D

    2014-01-01

    Amorphous solids, as well as many disordered lattices, display remarkable universality in their low temperature acoustic properties. This universality is attributed to the attenuation of phonons by tunneling two-level systems (TLSs), facilitated by the interaction of the TLSs with the phonon field. TLS-phonon interaction also mediates effective TLS–TLS interactions, which dictates the existence of a glassy phase and its low energy properties. Here we consider KBr:CN, the archetypal disordered lattice showing universality. We calculate numerically, using conjugate gradients method, the effective TLS–TLS interactions for inversion symmetric (CN flips) and asymmetric (CN rotations) TLSs, in the absence and presence of disorder, in two and three dimensions. The observed dependence of the magnitude and spatial power law of the interaction on TLS symmetry, and its change with disorder, characterizes TLS–TLS interactions in disordered lattices in both extreme and moderate dilutions. Our results are in good agreement with the two-TLS model, recently introduced to explain long-standing questions regarding the quantitative universality of phonon attenuation and the energy scale of ≈1–3 K below which universality is observed. (paper)

  11. Risk Analysis of a Two-Level Supply Chain Subject to Misplaced Inventory

    Directory of Open Access Journals (Sweden)

    Lijing Zhu

    2017-06-01

    Full Text Available Misplaced inventory is prevalent in retail stores and may lead to the overall poor performance of the supply chain. We explore the impact of misplaced inventory on a two-level supply chain, which consists of a risk-neutral supplier and a risk-averse retailer. The supplier decides the wholesale price to maximize her profit, whereas the retailer decides the order quantity to maximize his utility. Under the Conditional Value-at-Risk (CVaR criterion, we formulate the problem as a Stackelberg game model and obtain the equilibrium solutions in three cases: (i information asymmetry about inventory errors exists; (ii the retailer shares information about inventory errors with the supplier; and (iii in order to reduce misplaced inventory, the supply chain deploys Radio-Frequency Identification (RFID technology. The benefits of information sharing and RFID implementation are explored. A revenue and cost sharing contract is proposed to coordinate the supply chain and to allocate the cost savings from RFID implementation among supply chain participants. Finally, we provide managerial insights for risk-averse decision makers that are considering investing in the RFID technology.

  12. 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

    the 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...... previously. Inelastic contributions to the energy loss can easily be included. The oscillator forces binding lattice atoms turn out to influence the scattering process only at very small energies. The validity of the so-called momentum approximation and a related perturbation method are also investigated....

  13. Numerical and experimental modelling of back stream flow during close-coupled gas atomization

    OpenAIRE

    Motaman, S; Mullis, AM; Borman, DJ; Cochrane, RF; McCarthy, IN

    2013-01-01

    This paper reports the numerical and experimental investigation into the effects of different gas jet mis-match angles (for an external melt nozzle wall) on the back-stream flow in close coupled gas atomization. The Pulse Laser Imaging (PLI) technique was applied for visualising the back-stream melt flow phenomena with an analogue water atomizer and the associated PLI images compared with numerical results. In the investigation a Convergent–Divergent (C–D) discrete gas jet die at five differe...

  14. Model polymer etching and surface modification by a time modulated RF plasma jet: role of atomic oxygen and water vapor

    International Nuclear Information System (INIS)

    Luan, P; Knoll, A J; Wang, H; Oehrlein, G S; Kondeti, V S S K; Bruggeman, P J

    2017-01-01

    The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O 2 and 1% air plasma and OH for Ar/1% H 2 O plasma, play an essential role for polymer etching. For O 2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzle-surface distance increases. The etching reaction probability of an O atom ranging from 10 −4 to 10 −3 is consistent with low pressure plasma research. We also find that adding O 2 and H 2 O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O 2 /H 2 O plasma. (letter)

  15. Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance

    International Nuclear Information System (INIS)

    Sattonnay, G; Tétot, R

    2014-01-01

    Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd 2 Ti 2 O 7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd 2 Zr 2 O 7 . Therefore, the defect stability in A 2 B 2 O 7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd 2 Ti 2 O 7 amorphization induced by irradiation. (paper)

  16. Model polymer etching and surface modification by a time modulated RF plasma jet: role of atomic oxygen and water vapor

    Science.gov (United States)

    Luan, P.; Knoll, A. J.; Wang, H.; Kondeti, V. S. S. K.; Bruggeman, P. J.; Oehrlein, G. S.

    2017-01-01

    The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O2 and 1% air plasma and OH for Ar/1% H2O plasma, play an essential role for polymer etching. For O2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzle-surface distance increases. The etching reaction probability of an O atom ranging from 10-4 to 10-3 is consistent with low pressure plasma research. We also find that adding O2 and H2O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O2/H2O plasma.

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

    Science.gov (United States)

    Santangelo, Paolo E.

    2012-12-01

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

  18. Atomic Fisher information versus atomic number

    International Nuclear Information System (INIS)

    Nagy, A.; Sen, K.D.

    2006-01-01

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

  19. KOP program for calculating cross sections of neutron and charged particle interactions with atomic nuclei using the optical model

    International Nuclear Information System (INIS)

    Grudzevich, O.D.; Zelenetskij, A.V.; Pashchenko, A.B.

    1986-01-01

    The last version of the KOP program for calculating cross sections of neutron and charged particle interaction with atomic nuclei within the scope of the optical model is described. The structure and program organization, library of total parameters of the optical potential, program identificators and peculiarities of its operation, input of source data and output of calculational results for printing are described in detail. The KOP program is described in Fortran- and adapted for EC-1033 computer

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

    Directory of Open Access Journals (Sweden)

    Rafał Babilas

    2017-05-01

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

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

    International Nuclear Information System (INIS)

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

    2010-09-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  3. Parity violation in atoms and implications for unified models of weak and electromagnetic interactions

    International Nuclear Information System (INIS)

    Jarlskog, C.

    1976-07-01

    Parity violation experiments in atoms are probing structure of the weak neutral current couplings of the electrons and the quarks in the same range as the neutrino interactions are measuring couplings of neutrinos and quarks. In addition, leptonic neutral currents determine couplings of neutrinos and electrons. Therefore the three type of experiments give complete information and impose strong restrictions on theoretical possibilities. (BJ) [de

  4. 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 f...

  5. Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

    DEFF Research Database (Denmark)

    Hansen, Martin Hangaard; Jin, Chengjun; Thygesen, Kristian Sommer

    2016-01-01

    The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure...

  6. 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…

  7. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    International Nuclear Information System (INIS)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-01-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO − photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions

  8. Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

    Science.gov (United States)

    Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

    2014-09-01

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO- photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.

  9. Effects of phase memory in spectroscopy of test field of two level system at small frequencies of collisions

    International Nuclear Information System (INIS)

    Parkhomenko, A.I.; Shalagin, A.M.

    2006-01-01

    One studied theoretically spectrum of absorption (intensification) of a weak sounding field by two-level atoms moving in a strong resonance laser field and colliding with buffer gas atoms. The analysis was performed for the case of small frequencies of collisions in contrast to the Doppler width of absorption line (gas low pressure) with regard to the arbitrary variation of a radiation induced dipole moment phase at elastic collisions of gas particles. The effects of phase memory are found to result in very strong quantitative and qualitative transformation of a test field spectrum even in case of infrequent collisions when the well-known Dike mechanism of manifestation of phase memory effects (elimination of the Doppler widening due to limitation of spatial motion of particles by collisions) does not work. Strong influence of phase memory effects on spectral resonances at gas low pressure results from the fact that phase retaining collisions change dependence on velocity of the partial index of refraction n(v) (index of refraction for particles moving with v velocity) [ru

  10. Modeling growth kinetics of thin films made by atomic layer deposition in lateral high-aspect-ratio structures

    Science.gov (United States)

    Ylilammi, Markku; Ylivaara, Oili M. E.; Puurunen, Riikka L.

    2018-05-01

    The conformality of thin films grown by atomic layer deposition (ALD) is studied using all-silicon test structures with long narrow lateral channels. A diffusion model, developed in this work, is used for studying the propagation of ALD growth in narrow channels. The diffusion model takes into account the gas transportation at low pressures, the dynamic Langmuir adsorption model for the film growth and the effect of channel narrowing due to film growth. The film growth is calculated by solving the diffusion equation with surface reactions. An efficient analytic approximate solution of the diffusion equation is developed for fitting the model to the measured thickness profile. The fitting gives the equilibrium constant of adsorption and the sticking coefficient. This model and Gordon's plug flow model are compared. The simulations predict the experimental measurement results quite well for Al2O3 and TiO2 ALD processes.

  11. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

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

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

    International Nuclear Information System (INIS)

    Levashov, V. A.

    2016-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-03-07

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

  14. Performance of a Two-Level Call Admission Control Scheme for DS-CDMA Wireless Networks

    Directory of Open Access Journals (Sweden)

    Fapojuwo Abraham O

    2007-01-01

    Full Text Available We propose a two-level call admission control (CAC scheme for direct sequence code division multiple access (DS-CDMA wireless networks supporting multimedia traffic and evaluate its performance. The first-level admission control assigns higher priority to real-time calls (also referred to as class 0 calls in gaining access to the system resources. The second level admits nonreal-time calls (or class 1 calls based on the resources remaining after meeting the resource needs for real-time calls. However, to ensure some minimum level of performance for nonreal-time calls, the scheme reserves some resources for such calls. The proposed two-level CAC scheme utilizes the delay-tolerant characteristic of non-real-time calls by incorporating a queue to temporarily store those that cannot be assigned resources at the time of initial access. We analyze and evaluate the call blocking, outage probability, throughput, and average queuing delay performance of the proposed two-level CAC scheme using Markov chain theory. The analytic results are validated by simulation results. The numerical results show that the proposed two-level CAC scheme provides better performance than the single-level CAC scheme. Based on these results, it is concluded that the proposed two-level CAC scheme serves as a good solution for supporting multimedia applications in DS-CDMA wireless communication systems.

  15. Performance of a Two-Level Call Admission Control Scheme for DS-CDMA Wireless Networks

    Directory of Open Access Journals (Sweden)

    Abraham O. Fapojuwo

    2007-11-01

    Full Text Available We propose a two-level call admission control (CAC scheme for direct sequence code division multiple access (DS-CDMA wireless networks supporting multimedia traffic and evaluate its performance. The first-level admission control assigns higher priority to real-time calls (also referred to as class 0 calls in gaining access to the system resources. The second level admits nonreal-time calls (or class 1 calls based on the resources remaining after meeting the resource needs for real-time calls. However, to ensure some minimum level of performance for nonreal-time calls, the scheme reserves some resources for such calls. The proposed two-level CAC scheme utilizes the delay-tolerant characteristic of non-real-time calls by incorporating a queue to temporarily store those that cannot be assigned resources at the time of initial access. We analyze and evaluate the call blocking, outage probability, throughput, and average queuing delay performance of the proposed two-level CAC scheme using Markov chain theory. The analytic results are validated by simulation results. The numerical results show that the proposed two-level CAC scheme provides better performance than the single-level CAC scheme. Based on these results, it is concluded that the proposed two-level CAC scheme serves as a good solution for supporting multimedia applications in DS-CDMA wireless communication systems.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-06-07

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

  17. A simple reductionist model for cancer risk in atom bomb survivors

    International Nuclear Information System (INIS)

    Mendelsohn, M.L.

    1995-01-01

    1) In data from the atom bomb survivors of Hiroshima and Nagasaki, the roughly linear-quadratic radiation dose responses for chromosome aberration and leukemia correspond closely to each other, as do the linear dose responses for gene mutation and solid cancer incidence. 2) In view of the increasing evidence for multiple oncogene and suppressor gene changes in human cancer, as well as the evidence that human cancer rate is often proportional to age to the power of 6 or so, it is postulated that the radiation has contributed one and only one oncogenic mutational event to the radiation induced cancers. 3) The radiation induced cancers should therefore display a cancer rate versus age relationship that has a power of n-1, where n is the power for the corresponding background cancers. 4) It is shown that this is precisely what is happening in the collective solid cancer incidence of the atom bomb survivors. (author)

  18. 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.

  19. Does High School Facility Quality Affect Student Achievement? A Two-Level Hierarchical Linear Model

    Science.gov (United States)

    Bowers, Alex J.; Urick, Angela

    2011-01-01

    The purpose of this study is to isolate the independent effects of high school facility quality on student achievement using a large, nationally representative U.S. database of student achievement and school facility quality. Prior research on linking school facility quality to student achievement has been mixed. Studies that relate overall…

  20. Modelling thermionic emission by using a two-level mechanical system

    International Nuclear Information System (INIS)

    Battaglia, O.R.

    2008-01-01

    The Boltzmann factor is at the basis of a great amount of thermodynamic and statistical physics, both classical and quantum. It describes the behaviour of natural systems that exchange energy with the environment. However, why does the expression have that specific form? The Feynman Lectures on Physics justifies it heuristically by referencing to the exponential atmosphere example. Thermodynamics textbooks usually give a more or less complete explanation that mainly involves a mathematical analysis, where it is hard to see the logic flow. Moreover, the necessary mathematics is not at the level of high school or college students' preparation. Here we present an experiment and a simulation at deriving the Boltzmann factor expression and illustrating the fundamental concepts and principles of statistical mechanics. Experiments and simulations are used in order to visualise the mechanism involved; the experiments use easily available laboratory equipment, and simulations are developed in Net Logo, a software environment that, besides having a really friendly interface, allows the user to easily interact with the algorithm, as well as to modify it.

  1. Lambda-Based Data Processing Architecture for Two-Level Load Forecasting in Residential Buildings

    Directory of Open Access Journals (Sweden)

    Gde Dharma Nugraha

    2018-03-01

    Full Text Available Building energy management systems (BEMS have been intensively used to manage the electricity consumption of residential buildings more efficiently. However, the dynamic behavior of the occupants introduces uncertainty problems that affect the performance of the BEMS. To address this uncertainty problem, the BEMS may implement load forecasting as one of the BEMS modules. Load forecasting utilizes historical load data to compute model predictions for a specific time in the future. Recently, smart meters have been introduced to collect electricity consumption data. Smart meters not only capture aggregation data, but also individual data that is more frequently close to real-time. The processing of both smart meter data types for load forecasting can enhance the performance of the BEMS when confronted with uncertainty problems. The collection of smart meter data can be processed using a batch approach for short-term load forecasting, while the real-time smart meter data can be processed for very short-term load forecasting, which adjusts the short-term load forecasting to adapt to the dynamic behavior of the occupants. This approach requires different data processing techniques for aggregation and individual of smart meter data. In this paper, we propose Lambda-based data processing architecture to process the different types of smart meter data and implement the two-level load forecasting approach, which combines short-term and very short-term load forecasting techniques on top of our proposed data processing architecture. The proposed approach is expected to enhance the BEMS to address the uncertainty problem in order to process data in less time. Our experiment showed that the proposed approaches improved the accuracy by 7% compared to a typical BEMS with only one load forecasting technique, and had the lowest computation time when processing the smart meter data.

  2. Estimation of Enthalpy of Formation of Liquid Transition Metal Alloys: A Modified Prescription Based on Macroscopic Atom Model of Cohesion

    Science.gov (United States)

    Raju, Subramanian; Saibaba, Saroja

    2016-09-01

    The enthalpy of formation Δo H f is an important thermodynamic quantity, which sheds significant light on fundamental cohesive and structural characteristics of an alloy. However, being a difficult one to determine accurately through experiments, simple estimation procedures are often desirable. In the present study, a modified prescription for estimating Δo H f L of liquid transition metal alloys is outlined, based on the Macroscopic Atom Model of cohesion. This prescription relies on self-consistent estimation of liquid-specific model parameters, namely electronegativity ( ϕ L) and bonding electron density ( n b L ). Such unique identification is made through the use of well-established relationships connecting surface tension, compressibility, and molar volume of a metallic liquid with bonding charge density. The electronegativity is obtained through a consistent linear scaling procedure. The preliminary set of values for ϕ L and n b L , together with other auxiliary model parameters, is subsequently optimized to obtain a good numerical agreement between calculated and experimental values of Δo H f L for sixty liquid transition metal alloys. It is found that, with few exceptions, the use of liquid-specific model parameters in Macroscopic Atom Model yields a physically consistent methodology for reliable estimation of mixing enthalpies of liquid alloys.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-03-20

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

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

    Science.gov (United States)

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

    2014-06-01

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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  6. Crossing rule for a PT-symmetric two-level time-periodic system

    International Nuclear Information System (INIS)

    Moiseyev, Nimrod

    2011-01-01

    For a two-level system in a time-periodic field we show that in the non-Hermitian PT case the level crossing is of two quasistationary states that have the same dynamical symmetry property. At the field's parameters where the two levels which have the same dynamical symmetry cross, the corresponding quasienergy states coalesce and a self-orthogonal state is obtained. This situation is very different from the Hermitian case where a crossing of two quasienergy levels happens only when the corresponding two quasistationary states have different dynamical symmetry properties and, unlike the situation in the non-Hermitian case, the spectrum remains complete also when the two levels cross.

  7. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

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

  8. Kir2.1 channels set two levels of resting membrane potential with inward rectification.

    Science.gov (United States)

    Chen, Kuihao; Zuo, Dongchuan; Liu, Zheng; Chen, Haijun

    2018-04-01

    Strong inward rectifier K + channels (Kir2.1) mediate background K + currents primarily responsible for maintenance of resting membrane potential. Multiple types of cells exhibit two levels of resting membrane potential. Kir2.1 and K2P1 currents counterbalance, partially accounting for the phenomenon of human cardiomyocytes in subphysiological extracellular K + concentrations or pathological hypokalemic conditions. The mechanism of how Kir2.1 channels contribute to the two levels of resting membrane potential in different types of cells is not well understood. Here we test the hypothesis that Kir2.1 channels set two levels of resting membrane potential with inward rectification. Under hypokalemic conditions, Kir2.1 currents counterbalance HCN2 or HCN4 cation currents in CHO cells that heterologously express both channels, generating N-shaped current-voltage relationships that cross the voltage axis three times and reconstituting two levels of resting membrane potential. Blockade of HCN channels eliminated the phenomenon in K2P1-deficient Kir2.1-expressing human cardiomyocytes derived from induced pluripotent stem cells or CHO cells expressing both Kir2.1 and HCN2 channels. Weakly inward rectifier Kir4.1 or inward rectification-deficient Kir2.1•E224G mutant channels do not set such two levels of resting membrane potential when co-expressed with HCN2 channels in CHO cells or when overexpressed in human cardiomyocytes derived from induced pluripotent stem cells. These findings demonstrate a common mechanism that Kir2.1 channels set two levels of resting membrane potential with inward rectification by balancing inward currents through different cation channels such as hyperpolarization-activated HCN channels or hypokalemia-induced K2P1 leak channels.

  9. A Two-Level Cache for Distributed Information Retrieval in Search Engines

    Directory of Open Access Journals (Sweden)

    Weizhe Zhang

    2013-01-01

    Full Text Available To improve the performance of distributed information retrieval in search engines, we propose a two-level cache structure based on the queries of the users’ logs. We extract the highest rank queries of users from the static cache, in which the queries are the most popular. We adopt the dynamic cache as an auxiliary to optimize the distribution of the cache data. We propose a distribution strategy of the cache data. The experiments prove that the hit rate, the efficiency, and the time consumption of the two-level cache have advantages compared with other structures of cache.

  10. A two-level cache for distributed information retrieval in search engines.

    Science.gov (United States)

    Zhang, Weizhe; He, Hui; Ye, Jianwei

    2013-01-01

    To improve the performance of distributed information retrieval in search engines, we propose a two-level cache structure based on the queries of the users' logs. We extract the highest rank queries of users from the static cache, in which the queries are the most popular. We adopt the dynamic cache as an auxiliary to optimize the distribution of the cache data. We propose a distribution strategy of the cache data. The experiments prove that the hit rate, the efficiency, and the time consumption of the two-level cache have advantages compared with other structures of cache.

  11. Strong nonlinearity-induced correlations for counterpropagating photons scattering on a two-level emitter

    DEFF Research Database (Denmark)

    Nysteen, Anders; McCutcheon, Dara; Mørk, Jesper

    2015-01-01

    We analytically treat the scattering of two counterpropagating photons on a two-level emitter embedded in an optical waveguide. We find that the nonlinearity of the emitter can give rise to significant pulse-dependent directional correlations in the scattered photonic state, which could be quanti......We analytically treat the scattering of two counterpropagating photons on a two-level emitter embedded in an optical waveguide. We find that the nonlinearity of the emitter can give rise to significant pulse-dependent directional correlations in the scattered photonic state, which could...

  12. Asynchronous Two-Level Checkpointing Scheme for Large-Scale Adjoints in the Spectral-Element Solver Nek5000

    Energy Technology Data Exchange (ETDEWEB)

    Schanen, Michel; Marin, Oana; Zhang, Hong; Anitescu, Mihai

    2016-01-01

    Adjoints are an important computational tool for large-scale sensitivity evaluation, uncertainty quantification, and derivative-based optimization. An essential component of their performance is the storage/recomputation balance in which efficient checkpointing methods play a key role. We introduce a novel asynchronous two-level adjoint checkpointing scheme for multistep numerical time discretizations targeted at large-scale numerical simulations. The checkpointing scheme combines bandwidth-limited disk checkpointing and binomial memory checkpointing. Based on assumptions about the target petascale systems, which we later demonstrate to be realistic on the IBM Blue Gene/Q system Mira, we create a model of the expected performance of our checkpointing approach and validate it using the highly scalable Navier-Stokes spectralelement solver Nek5000 on small to moderate subsystems of the Mira supercomputer. In turn, this allows us to predict optimal algorithmic choices when using all of Mira. We also demonstrate that two-level checkpointing is significantly superior to single-level checkpointing when adjoining a large number of time integration steps. To our knowledge, this is the first time two-level checkpointing had been designed, implemented, tuned, and demonstrated on fluid dynamics codes at large scale of 50k+ cores.

  13. Efficient Atomic One-Qubit Phase Gate Realized by a Cavity QED and Identical Atoms System

    International Nuclear Information System (INIS)

    He Yong; Jiang Nianquan

    2010-01-01

    We present a scheme to implement a one-qubit phase gate with a two-level atom crossing an optical cavity in which some identical atoms are trapped. One can conveniently acquire an arbitrary phase shift of the gate by properly choosing the number of atoms trapped in the cavity and the velocity of the atom crossing the cavity. The present scheme provides a very simple and efficient way for implementing one-qubit phase gate. (general)

  14. Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

    International Nuclear Information System (INIS)

    Wang Feng; Ma Xiaoguang; Selvam, Lalitha; Gribakin, Gleb; Surko, Clifford M

    2012-01-01

    The Doppler-shift spectra of the γ-rays from positron annihilation in molecules were determined by using the momentum distribution of the annihilation electron–positron pair. The effect of the positron wavefunction on spectra was analysed in a recent paper (Green et al 2012 New J. Phys. 14 035021). In this companion paper, we focus on the dominant contribution to the spectra, which arises from the momenta of the bound electrons. In particular, we use computational quantum chemistry models (Hartree–Fock with two basis sets and density functional theory (DFT)) to calculate the wavefunctions of the bound electrons. Numerical results are presented for noble gases and small molecules such as H 2 , N 2 , O 2 , CH 4 and CF 4 . The calculations reveal relatively small effects on the Doppler-shift spectra from the level of inclusion of electron correlation energy in the models. For atoms, the difference in the full-width at half-maximum of the spectra obtained using the Hartree–Fock and DFT models does not exceed 2%. For molecules the difference can be much larger, reaching 8% for some molecular orbitals. These results indicate that the predicted positron annihilation spectra for molecules are generally more sensitive to inclusion of electron correlation energies in the quantum chemistry model than the spectra for atoms are. (paper)

  15. Entanglement analysis of a two-atom nonlinear Jaynes-Cummings model with nondegenerate two-photon transition, Kerr nonlinearity, and two-mode Stark shift

    Science.gov (United States)

    Baghshahi, H. R.; Tavassoly, M. K.; Faghihi, M. J.

    2014-12-01

    An entangled state, as an essential tool in quantum information processing, may be generated through the interaction between light and matter in cavity quantum electrodynamics. In this paper, we study the interaction between two two-level atoms and a two-mode field in an optical cavity enclosed by a medium with Kerr nonlinearity in the presence of a detuning parameter and Stark effect. It is assumed that the atom-field coupling and third-order susceptibility of the Kerr medium depend on the intensity of the light. In order to investigate the dynamics of the introduced system, we obtain the exact analytical form of the state vector of the considered atom-field system under initial conditions which may be prepared for the atoms (in a coherent superposition of their ground and upper states) and the fields (in a standard coherent state). Then, in order to evaluate the degree of entanglement between the subsystems, we investigate the dynamics of the entanglement by employing the entanglement of formation. Finally, we analyze in detail the influences of the Stark shift, the deformed Kerr medium, the intensity-dependent coupling, and also the detuning parameter on the behavior of this measure for different subsystems. The numerical results show that the amount of entanglement between the different subsystems can be controlled by choosing the evolved parameters appropriately.

  16. Two levels decision system for efficient planning and implementation of bioenergy production

    International Nuclear Information System (INIS)

    Ayoub, Nasser; Martins, Ricardo; Wang, Kefeng; Seki, Hiroya; Naka, Yuji

    2007-01-01

    When planning bioenergy production from biomass, planners should take into account each and every stakeholder along the biomass supply chains, e.g. biomass resources suppliers, transportation, conversion and electricity suppliers. Also, the planners have to consider social concerns, environmental and economical impacts related with establishing the biomass systems and the specific difficulties of each country. To overcome these problems in a sustainable manner, a robust decision support system is required. For that purpose, a two levels general Bioenergy Decision System (gBEDS) for bioenergy production planning and implementation was developed. The core part of the gBEDS is the information base, which includes the basic bioenergy information and the detailed decision information. Basic bioenergy information include, for instance, the geographical information system (GIS) database, the biomass materials' database, the biomass logistic database and the biomass conversion database. The detailed decision information considers the parameters' values database with their default values and the variables database, values obtained by simulation and optimization. It also includes a scenario database, which is used for demonstration to new users and also for case based reasoning by planners and executers. Based on the information base, the following modules are included to support decision making: the simulation module with graph interface based on the unit process (UP) definition and the genetic algorithms (GAs) methods for optimal decisions and the Matlab module for applying data mining methods (fuzzy C-means clustering and decision trees) to the biomass collection points, to define the location of storage and bioenergy conversion plants based on the simulation and optimization model developed of the whole life cycle of bioenergy generation. Furthermore, Matlab is used to set up a calculation model with crucial biomass planning parameters (e.g. costs, CO 2 emissions), over

  17. How far can radiation from atoms be represented by classical models

    International Nuclear Information System (INIS)

    Haar, D. Ter; Wergeland, H.

    1978-01-01

    In recent years some phenomena currently assumed to be essentially quantal have found an accurate description in classical terms. An example is Lamb's semiclassical theory of the laser. Consequently many physicists are discussing in how far a full quantum mechanical treatment is necessary. A good many of the formulae for the radiation from atoms can certainly be obtained by classical methods. But these methods fail already at the question of the line profiles. Even though the damping is a simple mechanism - classically speaking. It seems inevitible that the semi-classical formulae must be limited to those phenomena which essentially only involve the averages of photon numbers. (JIW)

  18. Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

    International Nuclear Information System (INIS)

    Evarestov, Robert; Bandura, Andrei; Blokhin, Eugeny

    2009-01-01

    The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons

  19. Experimental Research into the Two-Level Cylindrical Cyclone with a Different Number of Channels

    Directory of Open Access Journals (Sweden)

    Egidijus Baliukas

    2014-10-01

    Full Text Available The multichannel two-level cyclone has been designed for separating solid particles from airflow and built at the Laboratory of Environmental Protection Technologies of Vilnius Gediminas Technical University. The conducted research is aimed at determining air flow distribution at two levels and channels of the multichannel cyclone. The multifunctional meter Testo-400 and the dynamic Pitot tube have been used form easuring air flow rates in the channels. The obtained results show that the equal volume of air gets into two levels installed inside the cyclone, and rates are distributed equally in the channels of these levels. The maximum air flow rate is recorded in the first channel and occurs when half-rings are set in such positions so that 75% of air flow returns to the previous channel. The biggest aerodynamic resistance is 1660 Pa and has been recorded in the cyclone having eight channels under air flow distribution ratio 75/25. The highest air purification efficiency has been observed in the two-level six-channel cyclone under air flow distribution ratio 75/25. The effectiveness of separating granite particles is 92.1% and that of wood particles – 91.1 when the particles are up to 20 μm in diameter.

  20. Resonant retuning of Rabi oscillations in a two-level system

    International Nuclear Information System (INIS)

    Leonov, A.V.; Feranchuk, I.D.

    2009-01-01

    The evolution of a two-level system in a single-mode quantum field is considered beyond the rotating wave approximation. The existence of quasi-degenerate energy levels is shown to influence the essential characteristics of temporal and amplitude Rabi oscillations of the system in a resonant manner. (authors)

  1. An Owen-type value for games with two-level communication structures

    NARCIS (Netherlands)

    van den Brink, René; Khmelnitskaya, Anna Borisovna; van der Laan, Gerard

    We introduce an Owen-type value for games with two-level communication structure, which is a structure where the players are partitioned into a coalition structure such that there exists restricted communication between as well as within the a priori unions of the coalition structure. Both types of

  2. Analysis of Two-Level Support Systems with Time-Dependent Overflow - A Banking Application

    DEFF Research Database (Denmark)

    Barth, Wolfgang; Manitz, Michael; Stolletz, Raik

    2010-01-01

    In this paper, we analyze the performance of call centers of financial service providers with two levels of support and a time-dependent overflow mechanism. Waiting calls from the front-office queue flow over to the back office if a waiting-time limit is reached and at least one back-office agent...

  3. Efficient two-level preconditionined conjugate gradient method on the GPU

    NARCIS (Netherlands)

    Gupta, R.; Van Gijzen, M.B.; Vuik, K.

    2011-01-01

    We present an implementation of Two-Level Preconditioned Conjugate Gradient Method for the GPU. We investigate a Truncated Neumann Series based preconditioner in combination with deflation and compare it with Block Incomplete Cholesky schemes. This combination exhibits fine-grain parallelism and

  4. Atomic physics made clear

    International Nuclear Information System (INIS)

    Meinhold, H.

    1980-01-01

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

  5. Description of the general properties of pionic atoms

    International Nuclear Information System (INIS)

    Cervantes S, B.R.

    1979-01-01

    The effects of the finite dimension of the nucleus and the strong interaction effects in the energy levels ls and 2p of pionic atoms are considered. The energy transition between these two levels are calculated using the method of perturbations of first order, considering a uniform distribution of nuclear charge, for the effect of the finite dimension of the nucleus and one local optical potential as a model for the strong interaction. The calculations were realized for 13 elements and the results were compared with the experimentally obtained, founding a relative difference around of 4%. In conclusion the author observed that the effects of the finite dimension and the strong interaction can be considered as first order perturbations in light atoms, and for heavy atoms this effects can be considered as of second order or higher perturbations. (author)

  6. The Model Analysis of a Complex Tuning Fork Probe and Its Application in Bimodal Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Zhichao Wu

    2017-01-01

    Full Text Available A new electromechanical coupling model was built to quantitatively analyze the tuning fork probes, especially the complex ones. A special feature of a novel, soft tuning fork probe, that the second eigenfrequency of the probe was insensitive to the effective force gradient, was found and used in a homemade bimodal atomic force microscopy to measure power dissipation quantitatively. By transforming the mechanical parameters to the electrical parameters, a monotonous and concise method without using phase to calculate the power dissipation was proposed.

  7. CDW-EIS model for single-electron capture in ion-atom collisions involving multielectronic targets

    International Nuclear Information System (INIS)

    Abufager, P N; MartInez, A E; Rivarola, R D; Fainstein, P D

    2004-01-01

    A generalization of the continuum distorted wave eikonal initial state (CDW-EIS) approximation, for the description of single-electron capture in ion-atom collisions involving multielectronic targets is presented. This approximation is developed within the framework of the independent electron model taking particular care of the representation of the bound and continuum target states. Total cross sections for single-electron capture from the K-shell of He, Ne and Ar noble gases by impact of bare ions are calculated. Present results are compared to previous CDW-EIS ones and to experimental data

  8. Linear-chain model to explain density of states and Tsub(c) changes with atomic ordering

    International Nuclear Information System (INIS)

    Junod, A.

    1978-01-01

    The effect of long-range atomic order on the electronic density of states has been recalculated for the A15-type structure within the linear-chain model. It is found that a defect concentration c reduces the density of states at the Fermi level by a factor (1 + c/c 0 )(c/c 0 ) -3 [ln(1 + c/c 0 )] 3 . This result is in qualitative agreement with experimental data on the specific heat, magnetic susceptibility and superconducting transition temperature of V 3 Au. (author)

  9. Beams made of twisted atoms: A theoretical analysis

    Energy Technology Data Exchange (ETDEWEB)

    Hayrapetyan, Armen [Physikalisches Institut, Ruprecht-Karls-Universitaet Heidelberg, 69120 Heidelberg (Germany); Matula, Oliver [Physikalisches Institut, Ruprecht-Karls-Universitaet Heidelberg, 69120 Heidelberg (Germany); GSI Helmholtzzentrum fuer Schwerionenforschung, 64291 Darmstadt (Germany); Surzhykov, Andrey [Helmholtz-Institut Jena, 07743 Jena (Germany); Fritzsche, Stephan [Helmholtz-Institut Jena, 07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universitaet Jena, 07743 Jena (Germany)

    2014-07-01

    We have analyzed Bessel beams of two-level atoms that are driven by a linearly polarized laser light. Based on the Schroedinger equation for two-level systems, we first determine the states of two-level atoms in a plane-wave field by taking into account propagation directions both of the atom and the field. For such laser-driven two-level atoms, we construct Bessel beams by going beyond the typical paraxial approximation. In particular, we show that the probability density of these atomic beams exhibits a non-trivial, Bessel-squared-type behavior. The profile of such twisted atoms is affected by atom and laser parameters, such as the nuclear charge, atom velocity, laser frequency, and propagation geometry of the atom and laser beams. Moreover, we spatially and temporally characterize the beam of hydrogen and selected (neutral) alkali-metal atoms that carry non-zero orbital angular momentum (OAM). The proposed spatiotemporal Bessel states (i) are able to describe twisted states of any two-level system which is driven by the radiation field and (ii) have potential applications in atomic and nuclear processes as well as in quantum communication.

  10. 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

  11. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  12. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  13. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  14. A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Santiago D. Solares

    2015-11-01

    Full Text Available This paper introduces a quasi-3-dimensional (Q3D viscoelastic model and software tool for use in atomic force microscopy (AFM simulations. The model is based on a 2-dimensional array of standard linear solid (SLS model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretation of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tapping-mode imaging, for both of which the force curves exhibit the expected features. Finally, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.

  15. A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy.

    Science.gov (United States)

    Solares, Santiago D

    2015-01-01

    This paper introduces a quasi-3-dimensional (Q3D) viscoelastic model and software tool for use in atomic force microscopy (AFM) simulations. The model is based on a 2-dimensional array of standard linear solid (SLS) model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretation of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tapping-mode imaging, for both of which the force curves exhibit the expected features. Finally, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.

  16. Characterization of electron states in dense plasmas and its use in atomic kinetics modeling

    International Nuclear Information System (INIS)

    Fisher, D.V.; Maron, Y.

    2003-01-01

    We describe a self-consistent statistical approach to account for plasma density effects in collisional-radiative kinetics. The approach is based on the characterization of three distinct types of electron states, namely, bound, collectivized, and free, and on the formalism of the effective statistical weights (ESW) of the bound states. The present approach accounts for individual and collective effects of the surrounding electrons and ions on atomic (ionic) electron states. High-accuracy expressions for the ESWs of bound states have been derived. The notions of ionization stage population, free electron density, and rate coefficient are redefined in accordance with the present characterization scheme. The modified expressions for the probabilities of electron-impact induced transitions as well as spontaneous and induced radiative transitions are then obtained. The influence of collectivized states on a dense plasma ionization composition is demonstrated to be strong. Examples of calculated ESWs and populations of ionic quantum states for steady state and transient plasmas are given

  17. Advances in Supercomputing for the Modeling of Atomic Processes in Plasmas

    International Nuclear Information System (INIS)

    Ludlow, J. A.; Ballance, C. P.; Loch, S. D.; Lee, T. G.; Pindzola, M. S.; Griffin, D. C.; McLaughlin, B. M.; Colgan, J.

    2009-01-01

    An overview will be given of recent atomic and molecular collision methods developed to take advantage of modern massively parallel computers. The focus will be on direct solutions of the time-dependent Schroedinger equation for simple systems using large numerical lattices, as found in the time-dependent close-coupling method, and for configuration interaction solutions of the time-independent Schroedinger equation for more complex systems using large numbers of basis functions, as found in the R-matrix with pseudo-states method. Results from these large scale calculations are extremely useful in benchmarking less accurate theoretical methods and experimental data. To take full advantage of future petascale and exascale computing resources, it appears that even finer grain parallelism will be needed.

  18. Free-parameterless model of high energy particle collisions with atomic nuclei

    International Nuclear Information System (INIS)

    Strugalski, Z.

    1982-01-01

    In result of studies, it has been discovered that: a) Intensive emission of fast nucleons of kinetic energy from 20 to 400 MeV proceeds independently of the pion production process; b) The particle production in hadron-nucleon collisions is mediated by intermediate objects produced first in a 2 → 2 type endoergic reaction and decaying after lifetime tausub(g) > or approximately 10 - 22 s into commonly known resonances and particles; c) Inside of massive enough atomic nuclei quasi-onedimensional cascades of the intermediate objects can develop; d) A definite simple connection exists between the characteristics of the secondaries appearing in hadron-nucleus collision events and corresponding hadron-nucleon collision events, the target-nucleus size and the nucleon density distribution in it. The yield of the hadron-nucleus collisions is described in a convincing manner in terms of the hadron-nucleon collision data by means of simple formulas

  19. 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...

  20. Atomic physics

    International Nuclear Information System (INIS)

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

    1984-01-01

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