Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters

International Nuclear Information System (INIS)

Chakoumakos, B.C.; Mandrus, D.G.; Sales, B.C.; Sharp, J.W.

1999-01-01

A new structure-property relationship is discussed which links atomic displacement parameters (ADPs) and the lattice thermal conductivity of clathrate-like compounds. For many clathrate-like compounds, in which one of the atom types is weakly bound and ''rattles'' within its atomic cage, room temperature ADP information can be used to estimate the room temperature lattice thermal conductivity, the vibration frequency of the ''rattler'', and the temperature dependence of the heat capacity. Neutron data and X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials

A simple parameter-free wavefunction for the ground state of two-electron atoms

International Nuclear Information System (INIS)

Ancarani, L U; Rodriguez, K V; Gasaneo, G

2007-01-01

We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models

Finding New Thermoelectric Compounds Using Crystallographic Data: Atomic Displacement Parameters

Energy Technology Data Exchange (ETDEWEB)

Chakoumakos, B.C.; Mandrus, D.G.; Sales, B.C.; Sharp, J.W.

1999-08-29

A new structure-property relationship is discussed which links atomic displacement parameters (ADPs) and the lattice thermal conductivity of clathrate-like compounds. For many clathrate-like compounds, in which one of the atom types is weakly bound and ''rattles'' within its atomic cage, room temperature ADP information can be used to estimate the room temperature lattice thermal conductivity, the vibration frequency of the ''rattler'', and the temperature dependence of the heat capacity. Neutron data and X-ray crystallography data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.

Impact parameter sensitive study of inner-shell atomic processes in the experimental storage ring

Science.gov (United States)

Gumberidze, A.; Kozhuharov, C.; Zhang, R. T.; Trotsenko, S.; Kozhedub, Y. S.; DuBois, R. D.; Beyer, H. F.; Blumenhagen, K.-H.; Brandau, C.; Bräuning-Demian, A.; Chen, W.; Forstner, O.; Gao, B.; Gassner, T.; Grisenti, R. E.; Hagmann, S.; Hillenbrand, P.-M.; Indelicato, P.; Kumar, A.; Lestinsky, M.; Litvinov, Yu. A.; Petridis, N.; Schury, D.; Spillmann, U.; Trageser, C.; Trassinelli, M.; Tu, X.; Stöhlker, Th.

2017-10-01

In this work, we present a pilot experiment in the experimental storage ring (ESR) at GSI devoted to impact parameter sensitive studies of inner shell atomic processes for low-energy (heavy-) ion-atom collisions. The experiment was performed with bare and He-like xenon ions (Xe54+, Xe52+) colliding with neutral xenon gas atoms, resulting in a symmetric collision system. This choice of the projectile charge states was made in order to compare the effect of a filled K-shell with the empty one. The projectile and target X-rays have been measured at different observation angles for all impact parameters as well as for the impact parameter range of ∼35-70 fm.

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...

Biological parameters for lung cancer in mathematical models of carcinogenesis

International Nuclear Information System (INIS)

Jacob, P.; Jacob, V.

2003-01-01

Applications of the two-step model of carcinogenesis with clonal expansion (TSCE) to lung cancer data are reviewed, including those on atomic bomb survivors from Hiroshima and Nagasaki, British doctors, Colorado Plateau miners, and Chinese tin miners. Different sets of identifiable model parameters are used in the literature. The parameter set which could be determined with the lowest uncertainty consists of the net proliferation rate gamma of intermediate cells, the hazard h 55 at an intermediate age, and the hazard H? at an asymptotically large age. Also, the values of these three parameters obtained in the various studies are more consistent than other identifiable combinations of the biological parameters. Based on representative results for these three parameters, implications for the biological parameters in the TSCE model are derived. (author)

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

Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite α-Mg2SiO4

International Nuclear Information System (INIS)

Pilati, T.; Bianchi, R.; Gramaccioli, C.M.

1990-01-01

As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg 2 SiO 4 , an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO 4 group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.)

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

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

Stochastic analysis/synthesis using sinusoidal atoms

DEFF Research Database (Denmark)

Jensen, Kristoffer

2008-01-01

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

Computational code in atomic and nuclear quantum optics: Advanced computing multiphoton resonance parameters for atoms in a strong laser field

Science.gov (United States)

Glushkov, A. V.; Gurskaya, M. Yu; Ignatenko, A. V.; Smirnov, A. V.; Serga, I. N.; Svinarenko, A. A.; Ternovsky, E. V.

2017-10-01

The consistent relativistic energy approach to the finite Fermi-systems (atoms and nuclei) in a strong realistic laser field is presented and applied to computing the multiphoton resonances parameters in some atoms and nuclei. The approach is based on the Gell-Mann and Low S-matrix formalism, multiphoton resonance lines moments technique and advanced Ivanov-Ivanova algorithm of calculating the Green’s function of the Dirac equation. The data for multiphoton resonance width and shift for the Cs atom and the 57Fe nucleus in dependence upon the laser intensity are listed.

Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atoms.

Science.gov (United States)

Saito, Minoru; Okazaki, Isao

2009-12-01

The Psi and Phi torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force-field parameters for Psi and Phi torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein-sugar and protein-inhibitor complexes. First, we extracted the Psi or Phi torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force-field components except for the Psi or Phi torsion angle. The Psi and Phi energy components extracted (hereafter called "the remaining energy components") were calculated for simple sugar models and plotted as functions of the Psi and Phi angles. The remaining energy component curves of Psi and Phi were well represented by the torsion force-field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force-field parameters and to confirm its compatibility with other force-fields, we calculated adiabatic potential curves as functions of Psi and Phi for the model glycosides by adopting the Psi and Phi force-field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Psi and Phi well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Psi and Phi force-fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force-field. (c) 2009 Wiley Periodicals, Inc.

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.

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.

Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite. alpha. -Mg sub 2 SiO sub 4

Energy Technology Data Exchange (ETDEWEB)

Pilati, T.; Bianchi, R. (Consiglio Nazionale delle Ricerche, Milan (Italy). Centro per lo Studio delle Relazioni tra Struttura e Reattivita' Chimica); Gramaccioli, C.M. (Milan Univ. (Italy). Dipt. di Scienze della Terra)

1990-06-01

As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg{sub 2}SiO{sub 4}, an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO{sub 4} group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.).

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

Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parameters.

Science.gov (United States)

Pogliani, Lionello

2010-01-30

Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph-theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph-theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to encode the core electrons. The hydrogen atoms have been encoded by the aid of a graph-theoretical perturbation parameter, which contributes to the definition of the valence delta, delta(v), a key parameter in molecular connectivity studies. The model of the twelve properties done with a stepwise search algorithm is always satisfactory, and it allows to check the influence of the hydrogen content of the solvent molecules on the choice of the type of descriptor. A similar argument holds for the influence of the halogen atoms on the type of core electron representation. In some cases the molar mass, and in a minor way, special "ad hoc" parameters have been used to improve the model. A very good model of the surface tension could be obtained by the aid of five experimental parameters. A mixed model method based on experimental parameters plus molecular connectivity indices achieved, instead, to consistently improve the model quality of five properties. To underline is the importance of the boiling point temperatures as descriptors in these last two model methodologies. Copyright 2009 Wiley Periodicals, Inc.

Atomic and nuclear parameters of single electron capture decaying nuclides

International Nuclear Information System (INIS)

Grau, A.

1981-01-01

Atomic and nuclear parameters of the following nuclides which decay by electron capture have been calculated: 37 A r, 41 C a, 49 V , 53 M n, 55 F e,59 N i, 68Ge,82 S r, 97 T c, 118 T e, 131 C s, 137 L a, 140 N d, 157 T b, 165 E r, 193 p t, 194 H g, and 205 P h The evaluation rules are included in the first part of the paper. The values and the associated uncertainties of the following parameters have been tabulated: decay energy, electron capture probabilities, fluorescence yield, electron emission and X-ray emission. (Author) 27 refs

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

Calibration of reconstruction parameters in atom probe tomography using a single crystallographic orientation

International Nuclear Information System (INIS)

Suram, Santosh K.; Rajan, Krishna

2013-01-01

The purpose of this work is to develop a methodology to estimate the APT reconstruction parameters when limited crystallographic information is available. Reliable spatial scaling of APT data currently requires identification of multiple crystallographic poles from the field desorption image for estimating the reconstruction parameters. This requirement limits the capacity of accurately reconstructing APT data for certain complex systems, such as highly alloyed systems and nanostructured materials wherein more than one pole is usually not observed within one grain. To overcome this limitation, we develop a quantitative methodology for calibrating the reconstruction parameters in an APT dataset by ensuring accurate inter-planar spacing and optimizing the curvature correction for the atomic planes corresponding to a single crystallographic orientation. We validate our approach on an aluminum dataset and further illustrate its capabilities by computing geometric reconstruction parameters for W and Al–Mg–Sc datasets. - Highlights: ► Quantitative approach is developed to accurately reconstruct APT data. ► Curvature of atomic planes in APT data is used to calibrate the reconstruction. ► APT reconstruction parameters are determined from a single crystallographic axis. ► Quantitative approach is demonstrated on W, Al and Al–Mg–Sc systems. ► Accurate APT reconstruction of complex materials is now possible

Lumped-parameter models

Energy Technology Data Exchange (ETDEWEB)

Ibsen, Lars Bo; Liingaard, M.

2006-12-15

A lumped-parameter model represents the frequency dependent soil-structure interaction of a massless foundation placed on or embedded into an unbounded soil domain. In this technical report the steps of establishing a lumped-parameter model are presented. Following sections are included in this report: Static and dynamic formulation, Simple lumped-parameter models and Advanced lumped-parameter models. (au)

Lindhard's polarization parameter and atomic sum rules in the local plasma approximation

DEFF Research Database (Denmark)

Cabrera-Trujillo, R.; Apell, P.; Oddershede, J.

2017-01-01

In this work, we analyze the effects of Lindhard polarization parameter, χ, on the sum rule, Sp, within the local plasma approximation (LPA) as well as on the logarithmic sum rule Lp = dSp/dp, in both cases for the system in an initial excited state. We show results for a hydrogenic atom with nuc......In this work, we analyze the effects of Lindhard polarization parameter, χ, on the sum rule, Sp, within the local plasma approximation (LPA) as well as on the logarithmic sum rule Lp = dSp/dp, in both cases for the system in an initial excited state. We show results for a hydrogenic atom...... in terms of a screened charge Z* for the ground state. Our study shows that by increasing χ, the sum rule for p0 it increases, and the value p=0 provides the normalization/closure relation which remains fixed to the number of electrons for the same initial state. When p is fixed...

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

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.

ZZ-CENPL, Chinese Evaluated Nuclear Parameter Library. ZZ CENPL-DLS, Discrete Level Schemes and Gamma Branching Ratios Library; ZZ CENPL-FBP, Fission Barrier Parameter Library; ZZ CENPL-GDRP, Giant Dipole Resonance Parameter Library; ZZ CENPL-NLD, Nuclear Level Density Parameter Library; ZZ CENPL-MCC, Nuclear Ground State Atomic Masses Library; ZZ CENPL-OMP, Optical Model Parameter Library

International Nuclear Information System (INIS)

Su Zongdi

1995-01-01

Description of program or function: CENPL - GDRP (Giant Dipole Resonance Parameters for Gamma-Ray): - Format: special format described in documentation; - Nuclides: V, Mn, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Rb, Sr, Y, Zr, Nb, Mo, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Cs, Ba, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Ho, Er, Lu, Ta, W, Re, Os, Ir, Pt, Au, Hg, Pb, Bi, Th, U, Np, Pu. - Origin: Experimental values offered by S.S. Dietrich and B.L. Berman. CENPL - FBP (Fission Barrier Parameter Sub-Library): - Format: special format described in documentation; - Nuclides: (1) 51 nuclei region from Th-230 to Cf-255, (2) 46 nuclei region from Th-229 to Cf-253, (3) 24 nuclei region from Pa-232 to Cf-253; - Origin: (1) Lynn, (2) Analysis of experimental data by Back et al., (3) Ohsawa. CENPL - DLS (Discrete level scheme and branch ratio of gamma decay: - Format: Special format described in documentation; - Origin: ENSDF - BNL. CENPL - NLD (Nuclear Level Density): - Format: Special format described in documentation; - Origin: Huang Zhongfu et al. CENPL - OMP (Optical model parameter sub-library): - Format: special format described in documentation ; - Origin: CENDL, ENDF/B-VI, JENDL-3. CENPL - MC (I) and (II) (Atomic masses and characteristic constants for nuclear ground states) : - Format: Brief table format; - Nuclides: 4760 nuclides ranging from Z=0 A=1 to Z=122 A=318. - Origin: Experimental data and systematic results evaluated by Wapstra, theoretical results calculated by Moller, ENSDF - BNL and Nuclear Wallet Cards. CENPL contains the following six sub-libraries: 1. Atomic Masses and Characteristic Constants for nuclear ground states (MCC). This data consists of calculated and in most cases also measured mass excesses, atomic masses, total binding energies, spins, parities, and half-lives of nuclear ground states, abundances, etc. for 4800 nuclides. 2. Discrete Level Schemes and branching ratios of gamma decay (DLS). The data on nuclear discrete levels are based on the Evaluated

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

CIMI simulations with recently developed multi-parameter chorus and plasmaspheric hiss models

Science.gov (United States)

Aryan, Homayon; Sibeck, David; Kang, Suk-bin; Balikhin, Michael; Fok, Mei-ching

2017-04-01

Simulation studies of the Earth's radiation belts are very useful in understanding the acceleration and loss of energetic particles. The Comprehensive Inner Magnetosphere-Ionosphere (CIMI) model considers the effects of the ring current and plasmasphere on the radiation belts. CIMI was formed by merging the Comprehensive Ring Current Model (CRCM) and the Radiation Belt Environment (RBE) model to solves for many essential quantities in the inner magnetosphere, including radiation belt enhancements and dropouts. It incorporates chorus and plasmaspheric hiss wave diffusion of energetic electrons in energy, pitch angle, and cross terms. Usually the chorus and plasmaspheric hiss models used in CIMI are based on single-parameter geomagnetic index (AE). Here we integrate recently developed multi-parameter chorus and plasmaspheric hiss wave models based on geomagnetic index and solar wind parameters. We then perform CIMI simulations for different storms and compare the results with data from the Van Allen Probes and the Two Wide-angle Imaging Neutral-atom Spectrometers and Akebono satellites. We find that the CIMI simulations with multi-parameter chorus and plasmaspheric hiss wave models are more comparable to data than the single-parameter wave models.

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

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.

Calculation of parameters of the interaction potential between excited alkali atoms and mercury atoms: The Cs*, Pr*-Hg interaction

International Nuclear Information System (INIS)

Glushkov, A.V.

1994-01-01

Based on the method of effective potential involving the new polarization interaction potential calculated from polarization diagrams of the perturbation theory in the Thomas-Fermi approximation, the main parameters of the interatomic potentials (equilibrium distances, potential well depth) are evaluated for a system consisting of an alkali atom in the ground and excited states and of a mercury atom. The results of calculations of quasi-molecular terms for the A-Hg system, where A = Na, Cs, Fr, are reported, some of which are obtained for the first time. A comparison is made with available experimental and theoretical data. 29 refs., 2 figs., 1 tab

Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding at different process parameters

Science.gov (United States)

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

2017-12-01

Using the molecular dynamics method, we simulated the atomic scale butt friction stir welding on two crystallites and varied the onset FSW tool plunge depth. The effects of the plunge depth value on the thermomechanical evolution of nanosized crystallites and mass transfer in the course of FSW have been studied. The increase of plunge depth values resulted in more intense heating and reducing the plasticized metal resistance to the tool movement. The mass transfer intensity was hardly dependent on the plunge depth value. The plunge depth was recommended to be used as a FSW process control parameter in addition to the commonly used ones.

Influence of the "surface effect" on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study

Science.gov (United States)

Barnard, P. E.; Terblans, J. J.; Swart, H. C.

2015-12-01

The article takes a new look at the process of atomic segregation by considering the influence of surface relaxation on the segregation parameters; the activation energy (Q), segregation energy (ΔG), interaction parameter (Ω) and the pre-exponential factor (D0). Computational modelling, namely Density Functional Theory (DFT) and the Modified Darken Model (MDM) in conjunction with Auger Electron Spectroscopy (AES) was utilized to study the variation of the segregation parameters for S in the surface region of Fe(100). Results indicate a variation in each of the segregation parameters as a function of the atomic layer under consideration. Values of the segregation parameters varied more dramatically as the surface layer is approached, with atomic layer 2 having the largest deviations in comparison to the bulk values. This atomic layer had the highest Q value and formed the rate limiting step for the segregation of S towards the Fe(100) surface. It was found that the segregation process is influenced by two sets of segregation parameters, those of the surface region formed by atomic layer 2, and those in the bulk material. This article is the first to conduct a full scale investigation on the influence of surface relaxation on segregation and labelled it the "surface effect".

AtomPy: an open atomic-data curation environment

Science.gov (United States)

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

2014-06-01

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

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).

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.

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

Atomic transport properties

International Nuclear Information System (INIS)

Freyss, M.

2015-01-01

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

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.

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

Experimental determination of the x-ray atomic fundamental parameters of nickel

Science.gov (United States)

Ménesguen, Y.; Lépy, M.-C.; Hönicke, P.; Müller, M.; Unterumsberger, R.; Beckhoff, B.; Hoszowska, J.; Dousse, J.-Cl; Błachucki, W.; Ito, Y.; Yamashita, M.; Fukushima, S.

2018-02-01

The x-ray atomic properties of nickel (Ni) were investigated in a unique approach combining different experimental techniques to obtain new, useful and reliable values of atomic fundamental parameters for x-ray spectrometric purposes and for comparison with theoretical predictions. We determined the mass attenuation coefficients in an energy range covering the L- and K-absorption edges, the K-shell fluorescence yield and the Kβ/Kα and Kβ1, 3/Kα1, 2 transition probability ratios. The obtained line profiles and linewidths of the Kα and Kβ transitions in Ni can be considered as the contribution of the satellite lines arising from the [KM] shake processes suggested by Deutsch et al (1995 Phys. Rev. A 51 283) and Ito et al (2016 Phys. Rev. A 94 042506). Comparison of the new data with several databases showed good agreement, but also discrepancies were found with existing tabulated values.

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

Knowledge Extraction from Atomically Resolved Images.

Science.gov (United States)

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

2017-10-24

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

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.

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

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.

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

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

The Definition Method and Optimization of Atomic Strain Tensors for Nuclear Power Engineering Materials

Directory of Open Access Journals (Sweden)

Xiangguo Zeng

2016-01-01

Full Text Available A common measure of deformation between atomic scale simulations and the continuum framework is provided and the strain tensors for multiscale simulations are defined in this paper. In order to compute the deformation gradient of any atom m, the weight function is proposed to eliminate the different contributions within the neighbor atoms which have different distances to atom m, and the weighted least squares error optimization model is established to seek the optimal coefficients of the weight function and the optimal local deformation gradient of each atom. The optimization model involves more than 9 parameters. To guarantee the reliability of subsequent parameters identification result and lighten the calculation workload of parameters identification, an overall analysis method of parameter sensitivity and an advanced genetic algorithm are also developed.

Optimization of parameters for the extended Hueckel method starting from ab-initio atomic calculations

International Nuclear Information System (INIS)

Branda, M.M.; Ferullo, R.; Castellani, N.J.

1990-01-01

The application of an atomic Hartree-Fock-Slater method is exposed in the present work for the simultaneous obtainment of all parameters used in the extended Hueckel method with charge interaction (IEH): The diagonal elements of the Hamiltonian, the constants of the quadratic relation between. (Author). 16 refs., 3 tabs

Algorithms and parameters for improved accuracy in physics data libraries

International Nuclear Information System (INIS)

Batič, M; Hoff, G; Pia, M G; Saracco, P; Han, M; Kim, C H; Hauf, S; Kuster, M; Seo, H

2012-01-01

Recent efforts for the improvement of the accuracy of physics data libraries used in particle transport are summarized. Results are reported about a large scale validation analysis of atomic parameters used by major Monte Carlo systems (Geant4, EGS, MCNP, Penelope etc.); their contribution to the accuracy of simulation observables is documented. The results of this study motivated the development of a new atomic data management software package, which optimizes the provision of state-of-the-art atomic parameters to physics models. The effect of atomic parameters on the simulation of radioactive decay is illustrated. Ideas and methods to deal with physics models applicable to different energy ranges in the production of data libraries, rather than at runtime, are discussed.

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.

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.

The Belgian repository of fundamental atomic data and stellar spectra (BRASS). I. Cross-matching atomic databases of astrophysical interest

Science.gov (United States)

Laverick, M.; Lobel, A.; Merle, T.; Royer, P.; Martayan, C.; David, M.; Hensberge, H.; Thienpont, E.

2018-04-01

Context. Fundamental atomic parameters, such as oscillator strengths, play a key role in modelling and understanding the chemical composition of stars in the Universe. Despite the significant work underway to produce these parameters for many astrophysically important ions, uncertainties in these parameters remain large and can propagate throughout the entire field of astronomy. Aims: The Belgian repository of fundamental atomic data and stellar spectra (BRASS) aims to provide the largest systematic and homogeneous quality assessment of atomic data to date in terms of wavelength, atomic and stellar parameter coverage. To prepare for it, we first compiled multiple literature occurrences of many individual atomic transitions, from several atomic databases of astrophysical interest, and assessed their agreement. In a second step synthetic spectra will be compared against extremely high-quality observed spectra, for a large number of BAFGK spectral type stars, in order to critically evaluate the atomic data of a large number of important stellar lines. Methods: Several atomic repositories were searched and their data retrieved and formatted in a consistent manner. Data entries from all repositories were cross-matched against our initial BRASS atomic line list to find multiple occurrences of the same transition. Where possible we used a new non-parametric cross-match depending only on electronic configurations and total angular momentum values. We also checked for duplicate entries of the same physical transition, within each retrieved repository, using the non-parametric cross-match. Results: We report on the number of cross-matched transitions for each repository and compare their fundamental atomic parameters. We find differences in log(gf) values of up to 2 dex or more. We also find and report that 2% of our line list and Vienna atomic line database retrievals are composed of duplicate transitions. Finally we provide a number of examples of atomic spectral lines

Vortices in atomic Bose-Einstein condensates in the large-gas-parameter region

International Nuclear Information System (INIS)

Nilsen, J.K.; Mur-Petit, J.; Guilleumas, M.; Polls, A.; Hjorth-Jensen, M.

2005-01-01

In this work we compare the results of the Gross-Pitaevskii and modified Gross-Pitaevskii equations with ab initio variational Monte Carlo calculations for Bose-Einstein condensates of atoms in axially symmetric traps. We examine both the ground state and excited states having a vortex line along the z axis at high values of the gas parameter and demonstrate an excellent agreement between the modified Gross-Pitaevskii and ab initio Monte Carlo methods, both for the ground and vortex states

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.

To problem of experimental determination of parameters of μ-atom charge-exchange process of hydrogen isotopes on He nuclei

International Nuclear Information System (INIS)

Bystritskij, V.M.; Stolupin, V.A.

1990-01-01

The kinetics of μ-atomic and μ-molecular processes occuring in hydrogen isotopes-helium mixture is observed. The expressions are obtained to determine the parameters of a process of the muon transition from hydrogen isotope μ atoms to helium nuclei with the use of different experimental methods. 18 refs.; 3 figs.; 1 tab

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.

Convergence of surface diffusion parameters with model crystal size

Science.gov (United States)

Cohen, Jennifer M.; Voter, Arthur F.

1994-07-01

A study of the variation in the calculated quantities for adatom diffusion with respect to the size of the model crystal is presented. The reported quantities include surface diffusion barrier heights, pre-exponential factors, and dynamical correction factors. Embedded atom method (EAM) potentials were used throughout this effort. Both the layer size and the depth of the crystal were found to influence the values of the Arrhenius factors significantly. In particular, exchange type mechanisms required a significantly larger model than standard hopping mechanisms to determine adatom diffusion barriers of equivalent accuracy. The dynamical events that govern the corrections to transition state theory (TST) did not appear to be as sensitive to crystal depth. Suitable criteria for the convergence of the diffusion parameters with regard to the rate properties are illustrated.

Positronium-alkali atom scattering at medium energies

International Nuclear Information System (INIS)

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

2004-01-01

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

Rapid prototyping of versatile atom chips for atom interferometry applications.

Science.gov (United States)

Kasch, Brian; Squires, Matthew; Olson, Spencer; Kroese, Bethany; Imhof, Eric; Kohn, Rudolph; Stuhl, Benjamin; Schramm, Stacy; Stickney, James

2016-05-01

We present recent advances in the manipulation of ultracold atoms with ex-vacuo atom chips (i.e. atom chips that are not inside to the UHV chamber). Details will be presented of an experimental system that allows direct bonded copper (DBC) atom chips to be removed and replaced in minutes, requiring minimal re-optimization of parameters. This system has been used to create Bose-Einstein condensates, as well as magnetic waveguides with precisely tunable axial parameters, allowing double wells, pure harmonic confinement, and modified harmonic traps. We investigate the effects of higher order magnetic field contributions to the waveguide, and the implications for confined atom interferometry.

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)

Non-dipole angular anisotropy parameters of photoelectrons from semi-filled shell atoms

Energy Technology Data Exchange (ETDEWEB)

Amusia, M Ya [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Chernysheva, L V [Ioffe Physical-Technical Institute, St-Petersburg 194021 (Russian Federation)

2006-11-28

We present the results of calculations of outer and next to outer shell non-dipole angular anisotropy parameters of photoelectrons for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and in the frame of the spin polarized random phase approximation with exchange (SP RPAE) which takes into account inter-electron correlations. We demonstrate for the first time that this characteristic of the photoionization process is essentially sensitive to whether the photoelectron has the same or opposite spin orientation to that of the semi-filled shell.

Non-dipole angular anisotropy parameters of photoelectrons from semi-filled shell atoms

International Nuclear Information System (INIS)

Amusia, M Ya; Chernysheva, L V

2006-01-01

We present the results of calculations of outer and next to outer shell non-dipole angular anisotropy parameters of photoelectrons for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and in the frame of the spin polarized random phase approximation with exchange (SP RPAE) which takes into account inter-electron correlations. We demonstrate for the first time that this characteristic of the photoionization process is essentially sensitive to whether the photoelectron has the same or opposite spin orientation to that of the semi-filled shell

Reactions of sulfur atoms. XV. Absolute rate parameters for the S(3P210) + alkyne reactions

International Nuclear Information System (INIS)

van Roodselaar, A.; Safarik, I.; Strausz, O.P.; Gunning, H.E.

1978-01-01

Using flash photolysis with vacuum uv kinetic absorption spectroscopy, absolute rate constants and Arrhenius parameters have been measured for the addition of ground state S( 3 P 2 , 1 , 0 ) atoms to alkynes. The decay of sulfur atoms in COS, alkyne, and CO 2 -diluent mixtures is first order in sulfur atom concentration and the first-order decay rate constants are proportional to the alkyne concentration. The following rate constants were determined at room temperature: k(C 2 H 2 ) = k(C 2 D 2 ) + (2.3 +- 0.4) x 10 8 ; k(CHCCH 3 ) = (4.8 +- 0.2) x 10 9 ; k(CHCC 2 H 5 ) = (3.3 +- 0.2) x 10 9 ; k(CH 3 CCCH 3 ) = 1.6 +- 0.2) x 10 10 ; k(CH 3 CCC 2 C 5 ) = 1.8 +- 0.3) x 10 10 ; and k(CF 3 CCCF 3 ) = (2.1 +- 0.4) x 10 8 L mol -1 s -1 . The Arrhenius parameters determined are k(C 2 H 2 ) = (3.4 +- 1.9) x 10 10 exp[(-3000 +- 400)/RT] L mol -1 s -1 and k(CHCCH 3 ) = (2.0 +- 1.2) x 10 10 exp[(-900 +- 200)/RT] L mol -1 s -1 where error limits represent standard deviations. The rate parameters are compared to those obtained for the addition of other electrophilic reagents to alkynes and the results discussed in terms of structural and kinetic factors. Theoretical treatment of the secondary H/D isotope effect in the acetylene reaction satisfactorily reproduces the experimental value. 5 tables, 4 figures, 59 references

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

Laser ionization installation for measurement of atomic beam parameters

CERN Document Server

Tukhlibaev, O; Khalilov, E E; Alimov, U Z

2002-01-01

The design of the laser ionization installation for determination of the atomic beam intensity, density and spatial structure is described. The method of the atoms laser resonance staged photoionization is applied in the installation. The above installation consists of two lasers on the dyestuffs, the atomizer, the ionization system and the ion signals registration system. The results of studies on the spatial structure of the In atoms beam are presented. The proposed method provides for the spatial resolution at the level of 10-100 mu m

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.

Local atomic structure in tetragonal pure ZrO{sub 2} nanopowders

Energy Technology Data Exchange (ETDEWEB)

Acuna, Leandro M.; Lamas, Diego G.; Fuentes, Rodolfo O.; Fabregas, Ismael O. [CITEFA-CONICET, Villa Martelli, Provincia de Buenos Aires (AR). CINSO (Centro de Investigaciones en Solidos); Fantini, Marcia C.A.; Craievich, Aldo F. [Universidade de Sao Paulo (Brazil). Inst. de Fisica; Prado, Rogerio J. [Universidade Federal de Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Fisica

2010-04-15

The local atomic structures around the Zr atom of pure (undoped) ZrO{sub 2} nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wetchemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO{sub 2} nanopowders can be described by a model consisting of two oxygen subshells (4+4 atoms) with different Zr-O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye-Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to the z direction; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4+2+2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments. (orig.)

Intelligent tuning method of PID parameters based on iterative learning control for atomic force microscopy.

Science.gov (United States)

Liu, Hui; Li, Yingzi; Zhang, Yingxu; Chen, Yifu; Song, Zihang; Wang, Zhenyu; Zhang, Suoxin; Qian, Jianqiang

2018-01-01

Proportional-integral-derivative (PID) parameters play a vital role in the imaging process of an atomic force microscope (AFM). Traditional parameter tuning methods require a lot of manpower and it is difficult to set PID parameters in unattended working environments. In this manuscript, an intelligent tuning method of PID parameters based on iterative learning control is proposed to self-adjust PID parameters of the AFM according to the sample topography. This method gets enough information about the output signals of PID controller and tracking error, which will be used to calculate the proper PID parameters, by repeated line scanning until convergence before normal scanning to learn the topography. Subsequently, the appropriate PID parameters are obtained by fitting method and then applied to the normal scanning process. The feasibility of the method is demonstrated by the convergence analysis. Simulations and experimental results indicate that the proposed method can intelligently tune PID parameters of the AFM for imaging different topographies and thus achieve good tracking performance. Copyright © 2017 Elsevier Ltd. All rights reserved.

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.

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

Science.gov (United States)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Progress on Chinese evaluated nuclear parameter library (CENPL) (II)

International Nuclear Information System (INIS)

Su Zhongdi; Ge Zhigang; Zhou Chunmei

1993-01-01

CENPL collected, evaluated and compiled nuclear basic constants and model parameters. CENPL-1 contain six sub-libraries, they are: (1) Atomic masses and characteristic constants for nuclear ground states; (2) discrete level schemes and branch ratios of γ decay; (3) level density parameters; (4) giant dipole resonance parameters for γ-ray strength function (5) fission barrier parameter; (6) optical model parameters. Their progresses are introduced

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)

Dynamic regime of coherent population trapping and optimization of frequency modulation parameters in atomic clocks.

Science.gov (United States)

Yudin, V I; Taichenachev, A V; Basalaev, M Yu; Kovalenko, D V

2017-02-06

We theoretically investigate the dynamic regime of coherent population trapping (CPT) in the presence of frequency modulation (FM). We have formulated the criteria for quasi-stationary (adiabatic) and dynamic (non-adiabatic) responses of atomic system driven by this FM. Using the density matrix formalism for Λ system, the error signal is exactly calculated and optimized. It is shown that the optimal FM parameters correspond to the dynamic regime of atomic-field interaction, which significantly differs from conventional description of CPT resonances in the frame of quasi-stationary approach (under small modulation frequency). Obtained theoretical results are in good qualitative agreement with different experiments. Also we have found CPT-analogue of Pound-Driver-Hall regime of frequency stabilization.

Changes in atomic populations due to edge plasma fluctuations

Energy Technology Data Exchange (ETDEWEB)

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

2013-07-15

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

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

Atomic mean-square displacements and the critical-voltage effect in cubic solid solutions

International Nuclear Information System (INIS)

Shirley, C.G.; Fisher, R.M.

1979-01-01

The critical-voltage phenomena observed in high-voltage electron microscope images of bend contours as well as in corresponding Kikuchi or convergent-beam diffraction patterns provide sensitive methods of determining submicroscopic alloy parameters such as Debye temperatures, short-range order, and atomic scattering factors. Only a very limited number of critical voltages can be observed in metal crystals in the voltage range usually available, 100 to 1200 kV, so that quantitative interpretation of the data must be based on a few-parameter model which incorporates all the pertinent factors. A satisfactory two-parameter model has been developed which can be used to interpret or compute the critical voltages of substitutional solid solutions as functions of composition, temperature and short-range order. In the alloy systems Fe-Cr, Ni-Au, Cu-Au and Cu-Al, sufficient critical voltage data are available to derive the model parameters which pertain to atomic bonding in the lattice. In addition to atomic scattering amplitudes, the critical voltage depends strongly on the atomic mean-square displacements. The static contribution to the mean-square displacements is large in alloys with large atomic-radius disparity, and is especially sensitive to short-range order in f.c.c. solid solutions. Well-defined best estimates for the model parameters are used to predict the critical voltage and its sensitivity to composition, temperature and short-range order for a large number of solid solutions. Systems for which critical-voltage studies may be of considerable interest are indicated. (author)

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.

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.

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.

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

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)

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)

Model parameter updating using Bayesian networks

International Nuclear Information System (INIS)

Treml, C.A.; Ross, Timothy J.

2004-01-01

This paper outlines a model parameter updating technique for a new method of model validation using a modified model reference adaptive control (MRAC) framework with Bayesian Networks (BNs). The model parameter updating within this method is generic in the sense that the model/simulation to be validated is treated as a black box. It must have updateable parameters to which its outputs are sensitive, and those outputs must have metrics that can be compared to that of the model reference, i.e., experimental data. Furthermore, no assumptions are made about the statistics of the model parameter uncertainty, only upper and lower bounds need to be specified. This method is designed for situations where a model is not intended to predict a complete point-by-point time domain description of the item/system behavior; rather, there are specific points, features, or events of interest that need to be predicted. These specific points are compared to the model reference derived from actual experimental data. The logic for updating the model parameters to match the model reference is formed via a BN. The nodes of this BN consist of updateable model input parameters and the specific output values or features of interest. Each time the model is executed, the input/output pairs are used to adapt the conditional probabilities of the BN. Each iteration further refines the inferred model parameters to produce the desired model output. After parameter updating is complete and model inputs are inferred, reliabilities for the model output are supplied. Finally, this method is applied to a simulation of a resonance control cooling system for a prototype coupled cavity linac. The results are compared to experimental data.

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.

An atom counting and electrophilicity based QSTR approach

Indian Academy of Sciences (India)

Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter models with a simple molecular descriptor, the number of atoms in the molecule, provide reasonable results. Better QSTR models with ...

Measurement of atomic-hydrogen spin-exchange parameters at 0.5 K using a cryogenic hydrogen maser

International Nuclear Information System (INIS)

Hayden, M.E.; Huerlimann, M.D.; Hardy, W.N.

1996-01-01

Using a cryogenic hydrogen maser, suitably modified to have electronic control of both the resonance frequency and the quality factor of the external cavity, we have measured a number of spin-exchange parameters for an atomic-hydrogen (H) gas at a temperature of 0.5 K. These results are relevant to the ultimate achievable frequency stability for cryogenic H masers and, when coupled with accurate calculations of the spin-exchange parameters, serve as a sensitive test of the H-H interatomic potentials. We find evidence for a frequency shift not predicted by semiclassical theories of spin exchange. In the context of a fully quantum mechanical hydrogen-atom spin-exchange theory [B. J. Verhaar et al., Phys. Rev. A 35, 3825 (1987) and J. M. V. A. Koelman et al., Phys. Rev. A 38, 3535 (1988)], this frequency shift is attributed to the influence of hyperfine interactions during spin-exchange collisions. Our findings are generally in agreement with these predictions; however, the sign of the hyperfine-induced frequency shift appears to differ from theory. copyright 1996 The American Physical Society

A Bayesian approach for parameter estimation and prediction using a computationally intensive model

International Nuclear Information System (INIS)

Higdon, Dave; McDonnell, Jordan D; Schunck, Nicolas; Sarich, Jason; Wild, Stefan M

2015-01-01

Bayesian methods have been successful in quantifying uncertainty in physics-based problems in parameter estimation and prediction. In these cases, physical measurements y are modeled as the best fit of a physics-based model η(θ), where θ denotes the uncertain, best input setting. Hence the statistical model is of the form y=η(θ)+ϵ, where ϵ accounts for measurement, and possibly other, error sources. When nonlinearity is present in η(⋅), the resulting posterior distribution for the unknown parameters in the Bayesian formulation is typically complex and nonstandard, requiring computationally demanding computational approaches such as Markov chain Monte Carlo (MCMC) to produce multivariate draws from the posterior. Although generally applicable, MCMC requires thousands (or even millions) of evaluations of the physics model η(⋅). This requirement is problematic if the model takes hours or days to evaluate. To overcome this computational bottleneck, we present an approach adapted from Bayesian model calibration. This approach combines output from an ensemble of computational model runs with physical measurements, within a statistical formulation, to carry out inference. A key component of this approach is a statistical response surface, or emulator, estimated from the ensemble of model runs. We demonstrate this approach with a case study in estimating parameters for a density functional theory model, using experimental mass/binding energy measurements from a collection of atomic nuclei. We also demonstrate how this approach produces uncertainties in predictions for recent mass measurements obtained at Argonne National Laboratory. (paper)

PARAMETER ESTIMATION IN BREAD BAKING MODEL

Directory of Open Access Journals (Sweden)

Hadiyanto Hadiyanto

2012-05-01

Full Text Available Bread product quality is highly dependent to the baking process. A model for the development of product quality, which was obtained by using quantitative and qualitative relationships, was calibrated by experiments at a fixed baking temperature of 200°C alone and in combination with 100 W microwave powers. The model parameters were estimated in a stepwise procedure i.e. first, heat and mass transfer related parameters, then the parameters related to product transformations and finally product quality parameters. There was a fair agreement between the calibrated model results and the experimental data. The results showed that the applied simple qualitative relationships for quality performed above expectation. Furthermore, it was confirmed that the microwave input is most meaningful for the internal product properties and not for the surface properties as crispness and color. The model with adjusted parameters was applied in a quality driven food process design procedure to derive a dynamic operation pattern, which was subsequently tested experimentally to calibrate the model. Despite the limited calibration with fixed operation settings, the model predicted well on the behavior under dynamic convective operation and on combined convective and microwave operation. It was expected that the suitability between model and baking system could be improved further by performing calibration experiments at higher temperature and various microwave power levels.  Abstrak  PERKIRAAN PARAMETER DALAM MODEL UNTUK PROSES BAKING ROTI. Kualitas produk roti sangat tergantung pada proses baking yang digunakan. Suatu model yang telah dikembangkan dengan metode kualitatif dan kuantitaif telah dikalibrasi dengan percobaan pada temperatur 200oC dan dengan kombinasi dengan mikrowave pada 100 Watt. Parameter-parameter model diestimasi dengan prosedur bertahap yaitu pertama, parameter pada model perpindahan masa dan panas, parameter pada model transformasi, dan

An atom counting and electrophilicity based QSTR approach

Indian Academy of Sciences (India)

WINTEC

QSTR models with two parameters result when global electrophilicity is used as the second descriptor. In ... Atom counting; QSTR; electrophilicity; conceptual DFT; Tetrahymena pyriformis. ... theoretical background whereas the computational.

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.

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.

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

Science.gov (United States)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple

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.

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

International Nuclear Information System (INIS)

D'Ulivo, Alessandro; Dedina, Jiri

2002-01-01

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

Collision-produced atomic states

International Nuclear Information System (INIS)

Andersen, N.; Copenhagen Univ.

1988-01-01

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

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.

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

Robust estimation of hydrological model parameters

Directory of Open Access Journals (Sweden)

A. Bárdossy

2008-11-01

Full Text Available The estimation of hydrological model parameters is a challenging task. With increasing capacity of computational power several complex optimization algorithms have emerged, but none of the algorithms gives a unique and very best parameter vector. The parameters of fitted hydrological models depend upon the input data. The quality of input data cannot be assured as there may be measurement errors for both input and state variables. In this study a methodology has been developed to find a set of robust parameter vectors for a hydrological model. To see the effect of observational error on parameters, stochastically generated synthetic measurement errors were applied to observed discharge and temperature data. With this modified data, the model was calibrated and the effect of measurement errors on parameters was analysed. It was found that the measurement errors have a significant effect on the best performing parameter vector. The erroneous data led to very different optimal parameter vectors. To overcome this problem and to find a set of robust parameter vectors, a geometrical approach based on Tukey's half space depth was used. The depth of the set of N randomly generated parameters was calculated with respect to the set with the best model performance (Nash-Sutclife efficiency was used for this study for each parameter vector. Based on the depth of parameter vectors, one can find a set of robust parameter vectors. The results show that the parameters chosen according to the above criteria have low sensitivity and perform well when transfered to a different time period. The method is demonstrated on the upper Neckar catchment in Germany. The conceptual HBV model was used for this study.

Photovoltaic module parameters acquisition model

Energy Technology Data Exchange (ETDEWEB)

Cibira, Gabriel, E-mail: cibira@lm.uniza.sk; Koščová, Marcela, E-mail: mkoscova@lm.uniza.sk

2014-09-01

Highlights: • Photovoltaic five-parameter model is proposed using Matlab{sup ®} and Simulink. • The model acquisits input sparse data matrix from stigmatic measurement. • Computer simulations lead to continuous I–V and P–V characteristics. • Extrapolated I–V and P–V characteristics are in hand. • The model allows us to predict photovoltaics exploitation in different conditions. - Abstract: This paper presents basic procedures for photovoltaic (PV) module parameters acquisition using MATLAB and Simulink modelling. In first step, MATLAB and Simulink theoretical model are set to calculate I–V and P–V characteristics for PV module based on equivalent electrical circuit. Then, limited I–V data string is obtained from examined PV module using standard measurement equipment at standard irradiation and temperature conditions and stated into MATLAB data matrix as a reference model. Next, the theoretical model is optimized to keep-up with the reference model and to learn its basic parameters relations, over sparse data matrix. Finally, PV module parameters are deliverable for acquisition at different realistic irradiation, temperature conditions as well as series resistance. Besides of output power characteristics and efficiency calculation for PV module or system, proposed model validates computing statistical deviation compared to reference model.

Photovoltaic module parameters acquisition model

International Nuclear Information System (INIS)

Cibira, Gabriel; Koščová, Marcela

2014-01-01

Highlights: • Photovoltaic five-parameter model is proposed using Matlab ® and Simulink. • The model acquisits input sparse data matrix from stigmatic measurement. • Computer simulations lead to continuous I–V and P–V characteristics. • Extrapolated I–V and P–V characteristics are in hand. • The model allows us to predict photovoltaics exploitation in different conditions. - Abstract: This paper presents basic procedures for photovoltaic (PV) module parameters acquisition using MATLAB and Simulink modelling. In first step, MATLAB and Simulink theoretical model are set to calculate I–V and P–V characteristics for PV module based on equivalent electrical circuit. Then, limited I–V data string is obtained from examined PV module using standard measurement equipment at standard irradiation and temperature conditions and stated into MATLAB data matrix as a reference model. Next, the theoretical model is optimized to keep-up with the reference model and to learn its basic parameters relations, over sparse data matrix. Finally, PV module parameters are deliverable for acquisition at different realistic irradiation, temperature conditions as well as series resistance. Besides of output power characteristics and efficiency calculation for PV module or system, proposed model validates computing statistical deviation compared to reference model

Three L-subshells atomic model to compute counting efficiency of electron-capture nuclides; Modelo con tres subcapas L para calcular la eficiencia de recuento de nucleidos que se desintegran por captura electronica

Energy Technology Data Exchange (ETDEWEB)

Grau, A.; Arcos, J. M. los

1986-07-01

The present paper develops a three L-subshell a and K, M-a hells atomic model in order to obtain the counting efficiency in liquid scintillation counting. Mathematical expressions are given to calculate the probabilities of 264 different atomic rearrangement way so as the corresponding effective energies. This new model will permit to test the influence of the different atomic and nuclear parameters upon the counting efficiency nuclides of low and medium atomic number decaying by electron capture. (Author) 8 refs.

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

International Nuclear Information System (INIS)

Marschner, Karel; Musil, Stanislav; Dědina, Jiří

2015-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-07-01

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

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.

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.

A method for the calculation of collision strengths for complex atomic structures based on Slater parameter optimisation

International Nuclear Information System (INIS)

Fawcett, B.C.; Mason, H.E.

1989-02-01

This report presents details of a new method to enable the computation of collision strengths for complex ions which is adapted from long established optimisation techniques previously applied to the calculation of atomic structures and oscillator strengths. The procedure involves the adjustment of Slater parameters so that they determine improved energy levels and eigenvectors. They provide a basis for collision strength calculations in ions where ab initio computations break down or result in reducible errors. This application is demonstrated through modifications of the DISTORTED WAVE collision code and SUPERSTRUCTURE atomic-structure code which interface via a transformation code JAJOM which processes their output. (author)

Ultra-cold molecules in an atomic Bose-Einstein condensate

Science.gov (United States)

Wynar, Roahn Helden

2000-08-01

This thesis is about photoassociation of Bose-condensed 87Rb. Most importantly we report that state selected 87Rb2 molecules were created at rest in a condensate of 87Rb using two-photon photoassociation. Additionally, we have identified three weakly bound states of the 87Rb2 S+u3 , potential for the |1, -1> + |1, - 1> collisional channel. The binding energies of these states are 529.4 +/- .07, 636.0094 +/- .0012, and 24.24 +/- .01 MHz respectively. We have also carried out a detailed study of the density dependence of the shift and width of the two-photon lineshape. This shift and width is modeled using the theory of Bohn and Julienne [34] and in addition to the precise measurement of binding energy we also report the first measurement of an atom molecule scattering length, aam, which we conclude is -180 +/- 150 a0, and the inelastic collision rate, Kinel dependent coherent coupling between atoms and molecules. This theory yields two coupled equations, one for the evolution of atomic condensate amplitude and one for the evolution of molecular condensate amplitude. The nature of the atomic-molecular condensate evolution is shown to depend on six, model parameters including the coherent coupling, given by cn . The other five parameters can be interpreted as light-shifts and incoherent loss rates. We present a calculation intended to estimate the values of these six parameters for the 87Rb - 87Rb 2 system. Based on the results of this calculation we identify two locations in the 87Rb2 spectrum where coherent transfer of population from atomic condensate to molecular condensate is plausible. Finally, we examine the credibility of the theoretical model used to estimate the six parameters used by the mean field theory. By comparing the measured Stark shifts of two-color resonances with predictions based on our theoretical model we conclude that the model is satisfactory for the v = 37 level of the S+u3 potential. This work also describes the experimental details of

An investigation on effect of geometrical parameters on spray cone angle and droplet size distribution of a two-fluid atomizer

Energy Technology Data Exchange (ETDEWEB)

Shafaee, Maziar; Banitabaei, Sayed Abdolhossein; Esfahanian, Vahid; Ashjaee, Mehdi [Tehran University, Tehran (Iran, Islamic Republic of)

2011-12-15

A visual study is conducted to determine the effect of geometrical parameters of a two-fluid atomizer on its spray cone angle. The liquid (water) jets exit from six peripheral inclined orifices and are introduced to a high speed gas (air) stream in the gravitational direction. Using a high speed imaging system, the spray cone angle has been determined in constant operational conditions, i.e., Reynolds and Weber numbers for different nozzle geometries. Also, the droplet sizes (Sauter mean diameter) and their distributions have been determined using Malvern Master Sizer x. The investigated geometrical parameters are the liquid jet diameter, liquid port angle and the length of the gas-liquid mixing chamber. The results show that among these parameters, the liquid jet diameter has a significant effect on spray cone angle. In addition, an empirical correlation has been obtained to predict the spray cone angle of the present two-fluid atomizer in terms of nozzle geometries.

Initiating heavy-atom-based phasing by multi-dimensional molecular replacement.

Science.gov (United States)

Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu; Karlsen, Jesper Lykkegaard; Nissen, Poul

2016-03-01

To obtain an electron-density map from a macromolecular crystal the phase problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitant heavy-atom substructure determination. This is typically performed by dual-space methods, direct methods or Patterson-based approaches, which however may fail when only poorly diffracting derivative crystals are available. This is often the case for, for example, membrane proteins. Here, an approach for heavy-atom site identification based on a molecular-replacement parameter matrix (MRPM) is presented. It involves an n-dimensional search to test a wide spectrum of molecular-replacement parameters, such as different data sets and search models with different conformations. Results are scored by the ability to identify heavy-atom positions from anomalous difference Fourier maps. The strategy was successfully applied in the determination of a membrane-protein structure, the copper-transporting P-type ATPase CopA, when other methods had failed to determine the heavy-atom substructure. MRPM is well suited to proteins undergoing large conformational changes where multiple search models should be considered, and it enables the identification of weak but correct molecular-replacement solutions with maximum contrast to prime experimental phasing efforts.

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.

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

A comparison of single knock-on and complete bubble destruction models of the fission induced re-solution of gas atoms from bubbles

International Nuclear Information System (INIS)

Wood, M.H.

1978-03-01

In previous theoretical studies of the behaviour of the fission gases in nuclear fuel, the Nelson single knock-on model of the fission induced re-solution of gas atoms from fission gas bubbles has been employed. In the present investigation, predictions from this model are compared with those from a complete bubble destruction model of the re-solution process. The main conclusions of the study are that the complete bubble destruction model predicts more gas release after a particular irradiation time than the single knock-on model, for the same choice of the model parameters, and that parameter sets chosen to give the same gas release predict significantly different bubble size distribution functions. (author)

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)

[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.

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.)

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.

Phosphorus {delta}-doped silicon: mixed-atom pseudopotentials and dopant disorder effects

Energy Technology Data Exchange (ETDEWEB)

Carter, Damien J; Marks, Nigel A [Nanochemistry Research Institute, Curtin University, PO Box U1987, Perth WA 6845 (Australia); Warschkow, Oliver; McKenzie, David R, E-mail: d.carter@curtin.edu.au [Centre for Quantum Computer Technology, School of Physics, University of Sydney, Sydney, NSW 2006 (Australia)

2011-02-11

Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus {delta}-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling.

On Compressed Sensing and the Estimation of Continuous Parameters From Noisy Observations

DEFF Research Database (Denmark)

Nielsen, Jesper Kjær; Christensen, Mads Græsbøll; Jensen, Søren Holdt

2012-01-01

Compressed sensing (CS) has in recent years become a very popular way of sampling sparse signals. This sparsity is measured with respect to some known dictionary consisting of a finite number of atoms. Most models for real world signals, however, are parametrised by continuous parameters correspo......Compressed sensing (CS) has in recent years become a very popular way of sampling sparse signals. This sparsity is measured with respect to some known dictionary consisting of a finite number of atoms. Most models for real world signals, however, are parametrised by continuous parameters...... corresponding to a dictionary with an infinite number of atoms. Examples of such parameters are the temporal and spatial frequency. In this paper, we analyse how CS affects the estimation performance of any unbiased estimator when we assume such infinite dictionaries. We base our analysis on the Cramer...

Parameter Estimation of Partial Differential Equation Models.

Science.gov (United States)

Xun, Xiaolei; Cao, Jiguo; Mallick, Bani; Carroll, Raymond J; Maity, Arnab

2013-01-01

Partial differential equation (PDE) models are commonly used to model complex dynamic systems in applied sciences such as biology and finance. The forms of these PDE models are usually proposed by experts based on their prior knowledge and understanding of the dynamic system. Parameters in PDE models often have interesting scientific interpretations, but their values are often unknown, and need to be estimated from the measurements of the dynamic system in the present of measurement errors. Most PDEs used in practice have no analytic solutions, and can only be solved with numerical methods. Currently, methods for estimating PDE parameters require repeatedly solving PDEs numerically under thousands of candidate parameter values, and thus the computational load is high. In this article, we propose two methods to estimate parameters in PDE models: a parameter cascading method and a Bayesian approach. In both methods, the underlying dynamic process modeled with the PDE model is represented via basis function expansion. For the parameter cascading method, we develop two nested levels of optimization to estimate the PDE parameters. For the Bayesian method, we develop a joint model for data and the PDE, and develop a novel hierarchical model allowing us to employ Markov chain Monte Carlo (MCMC) techniques to make posterior inference. Simulation studies show that the Bayesian method and parameter cascading method are comparable, and both outperform other available methods in terms of estimation accuracy. The two methods are demonstrated by estimating parameters in a PDE model from LIDAR data.

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.

Testing general relativity and alternative theories of gravity with space-based atomic clocks and atom interferometers

Directory of Open Access Journals (Sweden)

Bondarescu Ruxandra

2015-01-01

Full Text Available The successful miniaturisation of extremely accurate atomic clocks and atom interferometers invites prospects for satellite missions to perform precision experiments. We discuss the effects predicted by general relativity and alternative theories of gravity that can be detected by a clock, which orbits the Earth. Our experiment relies on the precise tracking of the spacecraft using its observed tick-rate. The spacecraft’s reconstructed four-dimensional trajectory will reveal the nature of gravitational perturbations in Earth’s gravitational field, potentially differentiating between different theories of gravity. This mission can measure multiple relativistic effects all during the course of a single experiment, and constrain the Parametrized Post-Newtonian Parameters around the Earth. A satellite carrying a clock of fractional timing inaccuracy of Δ f / f ∼ 10−16 in an elliptic orbit around the Earth would constrain the PPN parameters |β − 1|, |γ − 1| ≲ 10−6. We also briefly review potential constraints by atom interferometers on scalar tensor theories and in particular on Chameleon and dilaton models.

Extreme value analysis of meteorological parameters observed during the period 1994-2001 at Kakrapar Atomic Power Station

International Nuclear Information System (INIS)

Ramkumar, S.; Dole, M.L.; Nankar, D.P.; Rajan, M.P.; Gurg, R.P.

2003-01-01

In the design of engineering structures, an understanding of extreme weather conditions that may occur at the site of interest is very essential, so that the structures can be designed to withstand such situations. In this report an analysis of extreme values of meteorological parameters observed at Kakrapar Atomic Power Station site for the period 1994 -2001 is described. The parameters considered are maximum and minimum air temperature, maximum wind speed and gust, and maximum rainfall in a month, in a day, in an hour and annual rainfall. The extreme value analysis reveals that annual rainfall, maximum monthly rainfall, minimum air temperature and maximum wind speed at 10 m obey Fisher-Tippet Type -1 distribution whereas maximum daily rainfall, maximum hourly rainfall, maxinlum air temperature and maximum wind speed at 30 m obey Fisher-Tippet Type -2 distribution function. There is no difference in correlation coefficients and fit both extreme value distribution function. Co-efficients of the distribution functions for each variable are established. Extreme values of parameters corresponding to return periods of 50 and 100 years are derived. These derived extreme values are particularly useful for arriving at suitable design basis values to ensure the safety of any civil structure in and around Kakrapar Atomic Power Station site with respect to stresses due to weather conditions. (author)

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.

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.

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.

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.

Quality assessment for radiological model parameters

International Nuclear Information System (INIS)

Funtowicz, S.O.

1989-01-01

A prototype framework for representing uncertainties in radiological model parameters is introduced. This follows earlier development in this journal of a corresponding framework for representing uncertainties in radiological data. Refinements and extensions to the earlier framework are needed in order to take account of the additional contextual factors consequent on using data entries to quantify model parameters. The parameter coding can in turn feed in to methods for evaluating uncertainties in calculated model outputs. (author)

Critical thickness of atomically ordered III-V alloys

Energy Technology Data Exchange (ETDEWEB)

France, R. M.; McMahon, W. E.; Guthrey, H. L. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401 (United States)

2015-10-12

The critical thickness model is modified with a general boundary energy that describes the change in bulk energy as a dislocation regularly alters the atomic structure of an ordered material. The model is evaluated for dislocations gliding through CuPt-ordered GaInP and GaInAs, where the boundary energy is negative and the boundary is stable. With ordering present, the critical thickness is significantly lowered and remains finite as the mismatch strain approaches zero. The reduction in critical thickness is most significant when the order parameter is greatest and the amount of misfit energy is low. The modified model is experimentally validated for low-misfit GaInP epilayers with varying order parameters using in situ wafer curvature and ex situ cathodoluminescence. With strong ordering, relaxation begins at a lower thickness and occurs at a greater rate, which is consistent with a lower critical thickness and increased glide force. Thus, atomic ordering is an important consideration for the stability of lattice-mismatched devices.

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.

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.;

Effect of atomic disorder on the magnetic phase separation

Science.gov (United States)

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

2018-05-01

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

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.

Parameter Estimation of Partial Differential Equation Models

KAUST Repository

Xun, Xiaolei

2013-09-01

Partial differential equation (PDE) models are commonly used to model complex dynamic systems in applied sciences such as biology and finance. The forms of these PDE models are usually proposed by experts based on their prior knowledge and understanding of the dynamic system. Parameters in PDE models often have interesting scientific interpretations, but their values are often unknown and need to be estimated from the measurements of the dynamic system in the presence of measurement errors. Most PDEs used in practice have no analytic solutions, and can only be solved with numerical methods. Currently, methods for estimating PDE parameters require repeatedly solving PDEs numerically under thousands of candidate parameter values, and thus the computational load is high. In this article, we propose two methods to estimate parameters in PDE models: a parameter cascading method and a Bayesian approach. In both methods, the underlying dynamic process modeled with the PDE model is represented via basis function expansion. For the parameter cascading method, we develop two nested levels of optimization to estimate the PDE parameters. For the Bayesian method, we develop a joint model for data and the PDE and develop a novel hierarchical model allowing us to employ Markov chain Monte Carlo (MCMC) techniques to make posterior inference. Simulation studies show that the Bayesian method and parameter cascading method are comparable, and both outperform other available methods in terms of estimation accuracy. The two methods are demonstrated by estimating parameters in a PDE model from long-range infrared light detection and ranging data. Supplementary materials for this article are available online. © 2013 American Statistical Association.

Hirshfeld atom refinement.

Science.gov (United States)

Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-09-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

Parameter Estimation for Thurstone Choice Models

Energy Technology Data Exchange (ETDEWEB)

Vojnovic, Milan [London School of Economics (United Kingdom); Yun, Seyoung [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-04-24

We consider the estimation accuracy of individual strength parameters of a Thurstone choice model when each input observation consists of a choice of one item from a set of two or more items (so called top-1 lists). This model accommodates the well-known choice models such as the Luce choice model for comparison sets of two or more items and the Bradley-Terry model for pair comparisons. We provide a tight characterization of the mean squared error of the maximum likelihood parameter estimator. We also provide similar characterizations for parameter estimators defined by a rank-breaking method, which amounts to deducing one or more pair comparisons from a comparison of two or more items, assuming independence of these pair comparisons, and maximizing a likelihood function derived under these assumptions. We also consider a related binary classification problem where each individual parameter takes value from a set of two possible values and the goal is to correctly classify all items within a prescribed classification error. The results of this paper shed light on how the parameter estimation accuracy depends on given Thurstone choice model and the structure of comparison sets. In particular, we found that for unbiased input comparison sets of a given cardinality, when in expectation each comparison set of given cardinality occurs the same number of times, for a broad class of Thurstone choice models, the mean squared error decreases with the cardinality of comparison sets, but only marginally according to a diminishing returns relation. On the other hand, we found that there exist Thurstone choice models for which the mean squared error of the maximum likelihood parameter estimator can decrease much faster with the cardinality of comparison sets. We report empirical evaluation of some claims and key parameters revealed by theory using both synthetic and real-world input data from some popular sport competitions and online labor platforms.

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

Charge degeneracy removal in the screened hydrogen atom

International Nuclear Information System (INIS)

Penna, Andre L A; Diniz, Joao B; Oliveira, Fernando A

2009-01-01

We derive an analytical model for the states of the screened hydrogen atom by using a new charge degeneracy removal approach. Starting from the nonzero Thomas-Fermi parameter q, we show that screening effect is due to breaks of the charge degeneracy in each quantum level of the hydrogen atom. The charge degeneracy removal reparametrizes the atomic system through the effective nuclear charge α n,l and the appearance of a dual charge γ n,l for each quantum level. In this approach, we show that the screening of a quantum state depends hierarchically on the screening from all previous quantum states with the same angular quantum numbers. The excited state energies E n,l (q) are analytically found taking into account the contribution of this new charge degeneracy for each quantum level. Finally, we also have estimated accurate critical screening parameters q* n,l for the bound-unbound transition.

Two-dimensional atom localization via probe absorption in a four-level atomic system

International Nuclear Information System (INIS)

Wang Zhi-Ping; Ge Qiang; Ruan Yu-Hua; Yu Ben-Li

2013-01-01

We have investigated the two-dimensional (2D) atom localization via probe absorption in a coherently driven four-level atomic system by means of a radio-frequency field driving a hyperfine transition. It is found that the detecting probability and precision of 2D atom localization can be significantly improved via adjusting the system parameters. As a result, our scheme may be helpful in laser cooling or the atom nano-lithography via atom localization

Progress in atomic spectroscopy

International Nuclear Information System (INIS)

Beyer, H.J.; Kleinpoppen, H.

1984-01-01

This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

Automated parameter estimation for biological models using Bayesian statistical model checking.

Science.gov (United States)

Hussain, Faraz; Langmead, Christopher J; Mi, Qi; Dutta-Moscato, Joyeeta; Vodovotz, Yoram; Jha, Sumit K

2015-01-01

Probabilistic models have gained widespread acceptance in the systems biology community as a useful way to represent complex biological systems. Such models are developed using existing knowledge of the structure and dynamics of the system, experimental observations, and inferences drawn from statistical analysis of empirical data. A key bottleneck in building such models is that some system variables cannot be measured experimentally. These variables are incorporated into the model as numerical parameters. Determining values of these parameters that justify existing experiments and provide reliable predictions when model simulations are performed is a key research problem. Using an agent-based model of the dynamics of acute inflammation, we demonstrate a novel parameter estimation algorithm by discovering the amount and schedule of doses of bacterial lipopolysaccharide that guarantee a set of observed clinical outcomes with high probability. We synthesized values of twenty-eight unknown parameters such that the parameterized model instantiated with these parameter values satisfies four specifications describing the dynamic behavior of the model. We have developed a new algorithmic technique for discovering parameters in complex stochastic models of biological systems given behavioral specifications written in a formal mathematical logic. Our algorithm uses Bayesian model checking, sequential hypothesis testing, and stochastic optimization to automatically synthesize parameters of probabilistic biological models.

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.

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

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)

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

Evolution Properties of Atomic Fidelity in the Combined Multi-Atom-Cavity Field System

International Nuclear Information System (INIS)

Wang Ju-Xia; Zhang Xiao-Juan; Zhang Xiu-Xing

2015-01-01

The atom fidelity is investigated in a system consisting of Mtwo-level atoms and M single-mode fields by use of complete quantum theory and numerical evaluation method. The influences of various system parameters on the evolution of atomic fidelity are studied. The results show that the atomic fidelity evolves in a Rabi oscillation manner. The oscillation frequency is mainly modulated by the coupling strength between atoms and light field, the atomic transition probabilities and the average photon numbers. Other factors hardly impact on the atomic fidelity. The present results may provide a useful approach to the maintenance of the atomic fidelity in the atom cavity field systems. (paper)

The influence of model parameters on catchment-response

International Nuclear Information System (INIS)

Shah, S.M.S.; Gabriel, H.F.; Khan, A.A.

2002-01-01

This paper deals with the study of influence of influence of conceptual rainfall-runoff model parameters on catchment response (runoff). A conceptual modified watershed yield model is employed to study the effects of model-parameters on catchment-response, i.e. runoff. The model is calibrated, using manual parameter-fitting approach, also known as trial and error parameter-fitting. In all, there are twenty one (21) parameters that control the functioning of the model. A lumped parametric approach is used. The detailed analysis was performed on Ling River near Kahuta, having catchment area of 56 sq. miles. The model includes physical parameters like GWSM, PETS, PGWRO, etc. fitting coefficients like CINF, CGWS, etc. and initial estimates of the surface-water and groundwater storages i.e. srosp and gwsp. Sensitivity analysis offers a good way, without repetititious computations, the proper weight and consideration that must be taken when each of the influencing factor is evaluated. Sensitivity-analysis was performed to evaluate the influence of model-parameters on runoff. The sensitivity and relative contributions of model parameters influencing catchment-response are studied. (author)

Quantum phase transitions in atomic nuclei

International Nuclear Information System (INIS)

Zamfir, N.V.

2005-01-01

Studies of quantum phase transitions in mesoscopic systems and applications to atomic nuclei are presented. Analysis in terms of the Interacting Boson Model shows that the main features persist even for moderate number of particles. Experimental evidence in rare-earth nuclei is discussed. New order and control parameters for systems with the same number of particles are proposed. (author)

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.

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.

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.

Atomic mirrors for a Λ-type three-level atom

International Nuclear Information System (INIS)

Felemban, Nuha; Aldossary, Omar M; Lembessis, Vassilis E

2014-01-01

We propose atom mirror schemes for a three-level atom of Λ-type interacting with two evanescent fields, which are generated as a result of the total internal reflection of two coherent Gaussian laser beams at the interface of a dielectric prism with vacuum. The forces acting on the atom are derived by means of optical Bloch equations, based on the atomic density matrix elements. The theory is illustrated by setting up the equations of motion for 23 Na atom. Two types of excited schemes are examined, namely the cases in which the evanescent fields have polarization types of σ + −σ − and σ + −π. The equations are solved numerically and we get results for atomic trajectories for different parameters. The performance of the mirror for the two types of polarization schemes is quantified and discussed. The possibility of reflecting atoms at pre-determined directions is also discussed. (paper)

On parameter estimation in deformable models

DEFF Research Database (Denmark)

Fisker, Rune; Carstensen, Jens Michael

1998-01-01

Deformable templates have been intensively studied in image analysis through the last decade, but despite its significance the estimation of model parameters has received little attention. We present a method for supervised and unsupervised model parameter estimation using a general Bayesian form...

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…

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.

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

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

Complexity, parameter sensitivity and parameter transferability in the modelling of floodplain inundation

Science.gov (United States)

Bates, P. D.; Neal, J. C.; Fewtrell, T. J.

2012-12-01

In this we paper we consider two related questions. First, we address the issue of how much physical complexity is necessary in a model in order to simulate floodplain inundation to within validation data error. This is achieved through development of a single code/multiple physics hydraulic model (LISFLOOD-FP) where different degrees of complexity can be switched on or off. Different configurations of this code are applied to four benchmark test cases, and compared to the results of a number of industry standard models. Second we address the issue of how parameter sensitivity and transferability change with increasing complexity using numerical experiments with models of different physical and geometric intricacy. Hydraulic models are a good example system with which to address such generic modelling questions as: (1) they have a strong physical basis; (2) there is only one set of equations to solve; (3) they require only topography and boundary conditions as input data; and (4) they typically require only a single free parameter, namely boundary friction. In terms of complexity required we show that for the problem of sub-critical floodplain inundation a number of codes of different dimensionality and resolution can be found to fit uncertain model validation data equally well, and that in this situation Occam's razor emerges as a useful logic to guide model selection. We find also find that model skill usually improves more rapidly with increases in model spatial resolution than increases in physical complexity, and that standard approaches to testing hydraulic models against laboratory data or analytical solutions may fail to identify this important fact. Lastly, we find that in benchmark testing studies significant differences can exist between codes with identical numerical solution techniques as a result of auxiliary choices regarding the specifics of model implementation that are frequently unreported by code developers. As a consequence, making sound

Parameter estimation of variable-parameter nonlinear Muskingum model using excel solver

Science.gov (United States)

Kang, Ling; Zhou, Liwei

2018-02-01

Abstract . The Muskingum model is an effective flood routing technology in hydrology and water resources Engineering. With the development of optimization technology, more and more variable-parameter Muskingum models were presented to improve effectiveness of the Muskingum model in recent decades. A variable-parameter nonlinear Muskingum model (NVPNLMM) was proposed in this paper. According to the results of two real and frequently-used case studies by various models, the NVPNLMM could obtain better values of evaluation criteria, which are used to describe the superiority of the estimated outflows and compare the accuracies of flood routing using various models, and the optimal estimated outflows by the NVPNLMM were closer to the observed outflows than the ones by other models.

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.

Harmonic and power balance tools for tapping-mode atomic force microscope

International Nuclear Information System (INIS)

Sebastian, A.; Salapaka, M. V.; Chen, D. J.; Cleveland, J. P.

2001-01-01

The atomic force microscope (AFM) is a powerful tool for investigating surfaces at atomic scales. Harmonic balance and power balance techniques are introduced to analyze the tapping-mode dynamics of the atomic force microscope. The harmonic balance perspective explains observations hitherto unexplained in the AFM literature. A nonconservative model for the cantilever - sample interaction is developed. The energy dissipation in the sample is studied and the resulting power balance equations combined with the harmonic balance equations are used to estimate the model parameters. Experimental results confirm that the harmonic and power balance tools can be used effectively to predict the behavior of the tapping cantilever. [copyright] 2001 American Institute of Physics

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

Relativistic calculations of screening parameters and atomic radii of neutral atoms

Science.gov (United States)

Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.

2017-09-01

Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

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

Atomic-Beam Magnetic Resonance Experiments at ISOLDE

CERN Multimedia

2002-01-01

The aim of the atomic-beam magnetic resonance (ABMR) experiments at ISOLDE is to map the nuclear behaviour in wide regions of the nuclear chart by measuring nuclear spins and moments of ground and isomeric states. This is made through an investigation of the atomic hyperfine structure of free, neutral atoms in a thermal atomic-beam using radio-frequency techniques. On-line operation allows the study of short-lived nuclei far from the region of beta-stability.\\\\ \\\\ The ABMR experiments on the |2S^1 ^2 elements Rb, Cs, Au and Fr have been completed, and present efforts are directed towards the elements with an open p-shell and on the rare-earth elements.\\\\ \\\\ The experimental data obtained are compared with results from model calculations, giving information on the single-particle structure and on the nuclear shape parameters.

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)

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.

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.

Resonant neutron-induced atomic displacements

Energy Technology Data Exchange (ETDEWEB)

Elmaghraby, Elsayed K., E-mail: e.m.k.elmaghraby@gmail.com

2017-05-01

Highlights: • Neutron induced atomic displacements was investigated based on scattering of energy of neutron. • Model for cascade function (multiplication of displacements with increasing energy transfer) was proposed and justified. • Parameterizations for the dpa induced in all elements were performed. • Table containing all necessary parameters to calculate the displacement density induced by neutron is given. • Contribution of non resonance displacement and resonant-neutron induced displacements are distinguished. - Abstract: A model for displacement cascade function was modified to account for the continuous variation of displacement density in the material in response to neutron exposure. The model is based on the Gaussian distribution of displacement energies of atoms in a material. Analytical treatment for moderated epithermal neutron field was given in which the displacement density was divided into two terms, discrete-resonance term and continuum term. Calculation are done for all isotopes using ENDF/B VII.1 data files and temperature dependent cross section library. Weighted elemental values were reported a fitting was performed to obtain energy-dependent formula of displacement density and reduce the number of parameters. Results relevant the present specification of the cascade function are tabulated for each element to enable calculation of displacement density at any value of displacement energy in the between 5 eV and 55 eV.

Atomization in graphite-furnace atomic absorption spectrometry. Peak-height method vs. integration method of measuring absorbance: carbon rod atomizer 63

International Nuclear Information System (INIS)

Sturgeon, R.E.; Chakrabarti, C.L.; Maines, I.S.; Bertels, P.C.

1975-01-01

Oscilloscopic traces of transient atomic absorption signals generated during continuous heating of a Carbon Rod Atomizer model 63 show features which are characteristic of the element being atomized. This research was undertaken to determine the significance and usefulness of the two analytically significant parameters, absorbance maximum and integrated absorbance. For measuring integrated absorbance, an electronic integrating control unit consisting of a timing circuit, a lock-in amplifier, and a digital voltmeter, which functions as a direct absorbance x second readout, has been designed, developed, and successfully tested. Oscilloscopic and recorder traces of the absorbance maximum and digital display of the integrated absorbance are simultaneously obtained. For the elements studied, Cd, Zn, Cu, Al, Sn, Mo, and V, the detection limits and the precision obtained are practically identical for both methods of measurements. The sensitivities by the integration method are about the same as, or less than, those obtained by the peak-height method, whereas the calibration curves by the former are generally linear over wider ranges of concentrations. (U.S.)

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.)

Universally sloppy parameter sensitivities in systems biology models.

Directory of Open Access Journals (Sweden)

Ryan N Gutenkunst

2007-10-01

Full Text Available Quantitative computational models play an increasingly important role in modern biology. Such models typically involve many free parameters, and assigning their values is often a substantial obstacle to model development. Directly measuring in vivo biochemical parameters is difficult, and collectively fitting them to other experimental data often yields large parameter uncertainties. Nevertheless, in earlier work we showed in a growth-factor-signaling model that collective fitting could yield well-constrained predictions, even when it left individual parameters very poorly constrained. We also showed that the model had a "sloppy" spectrum of parameter sensitivities, with eigenvalues roughly evenly distributed over many decades. Here we use a collection of models from the literature to test whether such sloppy spectra are common in systems biology. Strikingly, we find that every model we examine has a sloppy spectrum of sensitivities. We also test several consequences of this sloppiness for building predictive models. In particular, sloppiness suggests that collective fits to even large amounts of ideal time-series data will often leave many parameters poorly constrained. Tests over our model collection are consistent with this suggestion. This difficulty with collective fits may seem to argue for direct parameter measurements, but sloppiness also implies that such measurements must be formidably precise and complete to usefully constrain many model predictions. We confirm this implication in our growth-factor-signaling model. Our results suggest that sloppy sensitivity spectra are universal in systems biology models. The prevalence of sloppiness highlights the power of collective fits and suggests that modelers should focus on predictions rather than on parameters.

Universally sloppy parameter sensitivities in systems biology models.

Science.gov (United States)

Gutenkunst, Ryan N; Waterfall, Joshua J; Casey, Fergal P; Brown, Kevin S; Myers, Christopher R; Sethna, James P

2007-10-01

Quantitative computational models play an increasingly important role in modern biology. Such models typically involve many free parameters, and assigning their values is often a substantial obstacle to model development. Directly measuring in vivo biochemical parameters is difficult, and collectively fitting them to other experimental data often yields large parameter uncertainties. Nevertheless, in earlier work we showed in a growth-factor-signaling model that collective fitting could yield well-constrained predictions, even when it left individual parameters very poorly constrained. We also showed that the model had a "sloppy" spectrum of parameter sensitivities, with eigenvalues roughly evenly distributed over many decades. Here we use a collection of models from the literature to test whether such sloppy spectra are common in systems biology. Strikingly, we find that every model we examine has a sloppy spectrum of sensitivities. We also test several consequences of this sloppiness for building predictive models. In particular, sloppiness suggests that collective fits to even large amounts of ideal time-series data will often leave many parameters poorly constrained. Tests over our model collection are consistent with this suggestion. This difficulty with collective fits may seem to argue for direct parameter measurements, but sloppiness also implies that such measurements must be formidably precise and complete to usefully constrain many model predictions. We confirm this implication in our growth-factor-signaling model. Our results suggest that sloppy sensitivity spectra are universal in systems biology models. The prevalence of sloppiness highlights the power of collective fits and suggests that modelers should focus on predictions rather than on parameters.

Summary of the DREAM8 Parameter Estimation Challenge: Toward Parameter Identification for Whole-Cell Models.

Directory of Open Access Journals (Sweden)

Jonathan R Karr

2015-05-01

Full Text Available Whole-cell models that explicitly represent all cellular components at the molecular level have the potential to predict phenotype from genotype. However, even for simple bacteria, whole-cell models will contain thousands of parameters, many of which are poorly characterized or unknown. New algorithms are needed to estimate these parameters and enable researchers to build increasingly comprehensive models. We organized the Dialogue for Reverse Engineering Assessments and Methods (DREAM 8 Whole-Cell Parameter Estimation Challenge to develop new parameter estimation algorithms for whole-cell models. We asked participants to identify a subset of parameters of a whole-cell model given the model's structure and in silico "experimental" data. Here we describe the challenge, the best performing methods, and new insights into the identifiability of whole-cell models. We also describe several valuable lessons we learned toward improving future challenges. Going forward, we believe that collaborative efforts supported by inexpensive cloud computing have the potential to solve whole-cell model parameter estimation.

Regularities in positronium formation for atoms and molecules

International Nuclear Information System (INIS)

Machacek, J R; Buckman, S J; Sullivan, J P; Blanco, F; Garcia, G

2016-01-01

In an effort to aid the modelling of positron and positronium (Ps) transport in biological media we have compiled recent experimental results for the total Ps formation in positron scattering from atoms and molecules. A simple function was found to adequately describe the total Ps formation cross section for both atoms and molecules. The parameters of this function describe the magnitude and shape of the Ps formation cross section and are compared to physical characteristics of the target atoms and molecules. A general trend in the magnitude of the total Ps formation cross section is observed as a function of the target atom/molecule dipole polarisability. The functional form may enable quick estimation of the Ps cross section for molecules for which experimental measurements or theoretical estimates do not exist. (paper)

Systematic parameter inference in stochastic mesoscopic modeling

Energy Technology Data Exchange (ETDEWEB)

Lei, Huan; Yang, Xiu [Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Li, Zhen [Division of Applied Mathematics, Brown University, Providence, RI 02912 (United States); Karniadakis, George Em, E-mail: george_karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI 02912 (United States)

2017-02-01

We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the prior knowledge that the coefficients are “sparse”. The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.

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)

Atomic polarizability in negative-ion photodetachment

International Nuclear Information System (INIS)

Watanabe, S.; Greene, C.H.

1980-01-01

The influence of a strong atomic polarizability on photodetachment processes is isolated. In a model study of K - photodetachment near the 4p/sub 1/2/, 4p/sub 3/2/ levels of K, the polarizability (α/sub 4p/ approx. = 600a 3 0 ) is shown to cause a striking energy dependence of the parameters which determine the cross section. This study extends the effective range theory of O'Malley, Spruch, and Rosenberg to a broader energy range and to multichannel systems. An appendix provides a derivation of the polarization potential (and correction terms) starting from the electron-atom close-coupling equations, showing some new features

Three-dimensional atom localization via electromagnetically induced transparency in a three-level atomic system.

Science.gov (United States)

Wang, Zhiping; Cao, Dewei; Yu, Benli

2016-05-01

We present a new scheme for three-dimensional (3D) atom localization in a three-level atomic system via measuring the absorption of a weak probe field. Owing to the space-dependent atom-field interaction, the position probability distribution of the atom can be directly determined by measuring the probe absorption. It is found that, by properly varying the parameters of the system, the probability of finding the atom in 3D space can be almost 100%. Our scheme opens a promising way to achieve high-precision and high-efficiency 3D atom localization, which provides some potential applications in laser cooling or atom nano-lithography via atom localization.

Functional dependence of resonant harmonics on nanomechanical parameters in dynamic mode atomic force microscopy.

Science.gov (United States)

Gramazio, Federico; Lorenzoni, Matteo; Pérez-Murano, Francesc; Rull Trinidad, Enrique; Staufer, Urs; Fraxedas, Jordi

2017-01-01

We present a combined theoretical and experimental study of the dependence of resonant higher harmonics of rectangular cantilevers of an atomic force microscope (AFM) as a function of relevant parameters such as the cantilever force constant, tip radius and free oscillation amplitude as well as the stiffness of the sample's surface. The simulations reveal a universal functional dependence of the amplitude of the 6th harmonic (in resonance with the 2nd flexural mode) on these parameters, which can be expressed in terms of a gun-shaped function. This analytical expression can be regarded as a practical tool for extracting qualitative information from AFM measurements and it can be extended to any resonant harmonics. The experiments confirm the predicted dependence in the explored 3-45 N/m force constant range and 2-345 GPa sample's stiffness range. For force constants around 25 N/m, the amplitude of the 6th harmonic exhibits the largest sensitivity for ultrasharp tips (tip radius below 10 nm) and polymers (Young's modulus below 20 GPa).

Test models for improving filtering with model errors through stochastic parameter estimation

International Nuclear Information System (INIS)

Gershgorin, B.; Harlim, J.; Majda, A.J.

2010-01-01

The filtering skill for turbulent signals from nature is often limited by model errors created by utilizing an imperfect model for filtering. Updating the parameters in the imperfect model through stochastic parameter estimation is one way to increase filtering skill and model performance. Here a suite of stringent test models for filtering with stochastic parameter estimation is developed based on the Stochastic Parameterization Extended Kalman Filter (SPEKF). These new SPEKF-algorithms systematically correct both multiplicative and additive biases and involve exact formulas for propagating the mean and covariance including the parameters in the test model. A comprehensive study is presented of robust parameter regimes for increasing filtering skill through stochastic parameter estimation for turbulent signals as the observation time and observation noise are varied and even when the forcing is incorrectly specified. The results here provide useful guidelines for filtering turbulent signals in more complex systems with significant model errors.

Dynamics of entanglement of a three-level atom in motion interacting with two coupled modes including parametric down conversion

Science.gov (United States)

Faghihi, M. J.; Tavassoly, M. K.; Hatami, M.

In this paper, a model by which we study the interaction between a motional three-level atom and two-mode field injected simultaneously in a bichromatic cavity is considered; the three-level atom is assumed to be in a Λ-type configuration. As a result, the atom-field and the field-field interaction (parametric down conversion) will be appeared. It is shown that, by applying a canonical transformation, the introduced model can be reduced to a well-known form of the generalized Jaynes-Cummings model. Under particular initial conditions, which may be prepared for the atom and the field, the time evolution of state vector of the entire system is analytically evaluated. Then, the dynamics of atom by considering ‘atomic population inversion’ and two different measures of entanglement, i.e., ‘von Neumann entropy’ and ‘idempotency defect’ is discussed, in detail. It is deduced from the numerical results that, the duration and the maximum amount of the considered physical quantities can be suitably tuned by selecting the proper field-mode structure parameter p and the detuning parameters.

Case studies in atomic collision physics

CERN Document Server

McDaniel, E W

1974-01-01

Case Studies in Atomic Physics III focuses on case studies on atomic and molecular physics, including atomic collisions, transport properties of electrons, ions, molecules, and photons, interaction potentials, spectroscopy, and surface phenomena. The selection first discusses detailed balancing in the time-dependent impact parameter method, as well as time-reversal in the impact parameter method and coupled state approximation. The text also examines the mechanisms of electron production in ion. Topics include measurement of doubly differential cross sections and electron spectra, direct Coul

Atom localization via controlled spontaneous emission in a five-level atomic system

International Nuclear Information System (INIS)

Wang Zhiping; Yu Benli; Zhu Jun; Cao Zhigang; Zhen Shenglai; Wu Xuqiang; Xu Feng

2012-01-01

We investigate the one- and two-dimensional atom localization behaviors via spontaneous emission in a coherently driven five-level atomic system by means of a radio-frequency field driving a hyperfine transition. It is found that the detecting probability and precision of atom localization behaviors can be significantly improved via adjusting the system parameters. More importantly, the two-dimensional atom localization patterns reveal that the maximal probability of finding an atom within the sub-wavelength domain of the standing waves can reach unity when the corresponding conditions are satisfied. As a result, our scheme may be helpful in laser cooling or the atom nano-lithography via atom localization. - Highlights: ► One- and two-dimensional atom localization behaviors via spontaneous emission in five-level atoms are investigated. ► An assisting radio-frequency field is used to control the atom localization behaviors. ► High-precision and high-resolution two-dimensional atom localization can be realized in this scheme.

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.)

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.

Dynamic evolution of double Λ five-level atom interacting with one-mode electromagnetic cavity field

Science.gov (United States)

Abdel-Wahab, N. H.; Salah, Ahmed

2017-12-01

In this paper, the model describing a double Λ five-level atom interacting with a single mode electromagnetic cavity field in the (off) non-resonate case is studied. We obtained the constants of motion for the considered model. Also, the state vector of the wave function is given by using the Schrödinger equation when the atom is initially prepared in its excited state. The dynamical evolutions for the collapse revivals, the antibunching of photons and the field squeezing phenomena are investigated when the field is considered in a coherent state. The influence of detuning parameters on these phenomena is investigated. We noticed that the atom-field properties are influenced by changing the detuning parameters. The investigation of these aspects by numerical simulations is carried out using the Quantum Toolbox in Python (QuTip).

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

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.

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...

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

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

Science.gov (United States)

Everaers, Ralf; Rosa, Angelo

2012-01-07

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

Exploiting intrinsic fluctuations to identify model parameters.

Science.gov (United States)

Zimmer, Christoph; Sahle, Sven; Pahle, Jürgen

2015-04-01

Parameterisation of kinetic models plays a central role in computational systems biology. Besides the lack of experimental data of high enough quality, some of the biggest challenges here are identification issues. Model parameters can be structurally non-identifiable because of functional relationships. Noise in measured data is usually considered to be a nuisance for parameter estimation. However, it turns out that intrinsic fluctuations in particle numbers can make parameters identifiable that were previously non-identifiable. The authors present a method to identify model parameters that are structurally non-identifiable in a deterministic framework. The method takes time course recordings of biochemical systems in steady state or transient state as input. Often a functional relationship between parameters presents itself by a one-dimensional manifold in parameter space containing parameter sets of optimal goodness. Although the system's behaviour cannot be distinguished on this manifold in a deterministic framework it might be distinguishable in a stochastic modelling framework. Their method exploits this by using an objective function that includes a measure for fluctuations in particle numbers. They show on three example models, immigration-death, gene expression and Epo-EpoReceptor interaction, that this resolves the non-identifiability even in the case of measurement noise with known amplitude. The method is applied to partially observed recordings of biochemical systems with measurement noise. It is simple to implement and it is usually very fast to compute. This optimisation can be realised in a classical or Bayesian fashion.

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.

High-dimensional atom localization via spontaneously generated coherence in a microwave-driven atomic system.

Science.gov (United States)

Wang, Zhiping; Chen, Jinyu; Yu, Benli

2017-02-20

We investigate the two-dimensional (2D) and three-dimensional (3D) atom localization behaviors via spontaneously generated coherence in a microwave-driven four-level atomic system. Owing to the space-dependent atom-field interaction, it is found that the detecting probability and precision of 2D and 3D atom localization behaviors can be significantly improved via adjusting the system parameters, the phase, amplitude, and initial population distribution. Interestingly, the atom can be localized in volumes that are substantially smaller than a cubic optical wavelength. Our scheme opens a promising way to achieve high-precision and high-efficiency atom localization, which provides some potential applications in high-dimensional atom nanolithography.

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

Incorporating model parameter uncertainty into inverse treatment planning

International Nuclear Information System (INIS)

Lian Jun; Xing Lei

2004-01-01

Radiobiological treatment planning depends not only on the accuracy of the models describing the dose-response relation of different tumors and normal tissues but also on the accuracy of tissue specific radiobiological parameters in these models. Whereas the general formalism remains the same, different sets of model parameters lead to different solutions and thus critically determine the final plan. Here we describe an inverse planning formalism with inclusion of model parameter uncertainties. This is made possible by using a statistical analysis-based frameset developed by our group. In this formalism, the uncertainties of model parameters, such as the parameter a that describes tissue-specific effect in the equivalent uniform dose (EUD) model, are expressed by probability density function and are included in the dose optimization process. We found that the final solution strongly depends on distribution functions of the model parameters. Considering that currently available models for computing biological effects of radiation are simplistic, and the clinical data used to derive the models are sparse and of questionable quality, the proposed technique provides us with an effective tool to minimize the effect caused by the uncertainties in a statistical sense. With the incorporation of the uncertainties, the technique has potential for us to maximally utilize the available radiobiology knowledge for better IMRT treatment

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

Molecular dynamics simulation study of the influence of the lattice atom potential function upon atom ejection processes

International Nuclear Information System (INIS)

Harrison, D.E. Jr.; Webb, R.P.

1982-01-01

A molecular dynamics simulation has been used to investigate the sensitivity of atom ejection processes from a single-crystal target to changes in the atom-atom potential function. Four functions, three constructed from the Gibson potentials with Anderman's attractive well, and a fouth specifically developed for this investigation, were investigated in the Cu/Ar/sup +/ system over a range of ion energies from 1.0 to 10.0 kev with the KSE-B ion-atom potential. Well depths and widths also were varied. The calculations were done at normal incidence on the fcc (111) crystal orientation. Computed values were compared with experimental data where they exist. Sputtering yields, multimer yield ratios, layer yield ratios, and the ejected atom energy distribution vary systematically with the parameters of the atom-atom potential function. Calculations also were done with the modified Moliere function. Yields and other properties fall exactly into the positions predicted from the Born-Mayer function analysis. Simultaneous analysis of the ejected atom energy distribution and the ion energy dependence of the sputtering yield curve provides information about the parameters of both the wall and well portions of the atom-atom potential function

Progress on Chinese evaluated nuclear parameters library (CENPL). Pt. 3

International Nuclear Information System (INIS)

Su Zongdi; Ge Zhigang; Zhou Chunmei

1994-01-01

The progress on Chinese evaluated nuclear parameters library (CENPL) is introduced. The setting up work of each sub-library of CENPL has got some new progresses at the past period. These sub-libraries are atomic mass and characteristic constant for nuclear ground state sub-library, discrete level scheme and batch ratio of γ decay sub-library, level density parameter sub-library, giant dipole resonance parameter for γ-ray strength function sub-library and optical model parameter sub-library

Parameter discovery in stochastic biological models using simulated annealing and statistical model checking.

Science.gov (United States)

Hussain, Faraz; Jha, Sumit K; Jha, Susmit; Langmead, Christopher J

2014-01-01

Stochastic models are increasingly used to study the behaviour of biochemical systems. While the structure of such models is often readily available from first principles, unknown quantitative features of the model are incorporated into the model as parameters. Algorithmic discovery of parameter values from experimentally observed facts remains a challenge for the computational systems biology community. We present a new parameter discovery algorithm that uses simulated annealing, sequential hypothesis testing, and statistical model checking to learn the parameters in a stochastic model. We apply our technique to a model of glucose and insulin metabolism used for in-silico validation of artificial pancreata and demonstrate its effectiveness by developing parallel CUDA-based implementation for parameter synthesis in this model.

Electron excitation of alkali atoms

International Nuclear Information System (INIS)

Ormonde, S.

1979-02-01

The development and testing of a synthesized close-coupling effective model potential ten-channel electron-atom scattering code and some preliminary calculations of resonances in cross sections for the excitation of excited states of potassium by low energy electrons are described. The main results obtained are: identification of 1 S and 1 D structures in excitation cross sections below the 5 2 S threshold of neutral potassium; indications of additional structures - 1 P and 1 D between the 5 2 S and 5 2 D thresholds; and a suggested explanation of anomalously high interstate-electron impact excitation cross sections inferred from experiments on potassium-seeded plasmas. The effective potential model imbedded in the code can be used to simulate any atomic system that can be approximated by a single bound electron outside an ionic core. All that is needed is a set of effective potential parameters--experimental or theoretical. With minor modifications the code could be adapted to calculations of electron scattering by two-electron systems

High-energy atomic physics

CERN Document Server

Drukarev, Evgeny G

2016-01-01

This self-contained text introduces readers to the field of high-energy atomic physics - a new regime of photon-atom interactions in which the photon energies significantly exceed the atomic or molecular binding energies, and which opened up with the recent advent of new synchrotron sources. From a theoretical point of view, a small-parameter characteristic of the bound system emerged, making it possible to perform analytic perturbative calculations that can in turn serve as benchmarks for more powerful numerical computations. The first part of the book introduces readers to the foundations of this new regime and its theoretical treatment. In particular, the validity of the small-parameter perturbation expansion and of the lowest-order approximation is critically reviewed. The following chapters then apply these insights to various atomic processes, such as photoionization as a many-body problem, dominant mechanisms for the production of ions at higher energies, Compton scattering and ionization accompanied b...

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 ...

Establishing statistical models of manufacturing parameters

International Nuclear Information System (INIS)

Senevat, J.; Pape, J.L.; Deshayes, J.F.

1991-01-01

This paper reports on the effect of pilgering and cold-work parameters on contractile strain ratio and mechanical properties that were investigated using a large population of Zircaloy tubes. Statistical models were established between: contractile strain ratio and tooling parameters, mechanical properties (tensile test, creep test) and cold-work parameters, and mechanical properties and stress-relieving temperature

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)

Some tests for parameter constancy in cointegrated VAR-models

DEFF Research Database (Denmark)

Hansen, Henrik; Johansen, Søren

1999-01-01

Some methods for the evaluation of parameter constancy in vector autoregressive (VAR) models are discussed. Two different ways of re-estimating the VAR model are proposed; one in which all parameters are estimated recursively based upon the likelihood function for the first observations, and anot...... be applied to test the constancy of the long-run parameters in the cointegrated VAR-model. All results are illustrated using a model for the term structure of interest rates on US Treasury securities. ......Some methods for the evaluation of parameter constancy in vector autoregressive (VAR) models are discussed. Two different ways of re-estimating the VAR model are proposed; one in which all parameters are estimated recursively based upon the likelihood function for the first observations......, and another in which the cointegrating relations are estimated recursively from a likelihood function, where the short-run parameters have been concentrated out. We suggest graphical procedures based on recursively estimated eigenvalues to evaluate the constancy of the long-run parameters in the model...

Edge Modeling by Two Blur Parameters in Varying Contrasts.

Science.gov (United States)

Seo, Suyoung

2018-06-01

This paper presents a method of modeling edge profiles with two blur parameters, and estimating and predicting those edge parameters with varying brightness combinations and camera-to-object distances (COD). First, the validity of the edge model is proven mathematically. Then, it is proven experimentally with edges from a set of images captured for specifically designed target sheets and with edges from natural images. Estimation of the two blur parameters for each observed edge profile is performed with a brute-force method to find parameters that produce global minimum errors. Then, using the estimated blur parameters, actual blur parameters of edges with arbitrary brightness combinations are predicted using a surface interpolation method (i.e., kriging). The predicted surfaces show that the two blur parameters of the proposed edge model depend on both dark-side edge brightness and light-side edge brightness following a certain global trend. This is similar across varying CODs. The proposed edge model is compared with a one-blur parameter edge model using experiments of the root mean squared error for fitting the edge models to each observed edge profile. The comparison results suggest that the proposed edge model has superiority over the one-blur parameter edge model in most cases where edges have varying brightness combinations.

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.)

Atomic size effect on critical cooling rate and glass formation

International Nuclear Information System (INIS)

Jalali, Payman; Li Mo

2005-01-01

Atomic size effect on critical cooling rate and glass formability in a model binary system is investigated using molecular dynamics simulation. To isolate atomic size effect from the rest of the factors that critically influence the glass formation, a hard sphere model is employed in conjunction with a newly developed densification method. The glass formability is defined as a set of optimal conditions that result in the slowest cooling rate of the glass-forming liquid. Critical cooling rates are identified from extensive molecular dynamics simulations. A kinetic glass-forming diagram is mapped out that marks the boundary between the glass-forming regions and competing crystalline phases in terms of the parameters of the atomic size ratio and alloy concentration. It is found that the potency of the atomic size difference on glass formation is influenced greatly by the competing metastable and equilibrium crystalline phases in the system, and the kinetic processes leading to the formation of these phases. The mechanisms of the atomic size effect on topological instability of crystal packing and glass formation are discussed

Identifyability measures to select the parameters to be estimated in a solid-state fermentation distributed parameter model.

Science.gov (United States)

da Silveira, Christian L; Mazutti, Marcio A; Salau, Nina P G

2016-07-08

Process modeling can lead to of advantages such as helping in process control, reducing process costs and product quality improvement. This work proposes a solid-state fermentation distributed parameter model composed by seven differential equations with seventeen parameters to represent the process. Also, parameters estimation with a parameters identifyability analysis (PIA) is performed to build an accurate model with optimum parameters. Statistical tests were made to verify the model accuracy with the estimated parameters considering different assumptions. The results have shown that the model assuming substrate inhibition better represents the process. It was also shown that eight from the seventeen original model parameters were nonidentifiable and better results were obtained with the removal of these parameters from the estimation procedure. Therefore, PIA can be useful to estimation procedure, since it may reduce the number of parameters that can be evaluated. Further, PIA improved the model results, showing to be an important procedure to be taken. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:905-917, 2016. © 2016 American Institute of Chemical Engineers.

Plasma screening effects on the energies of hydrogen atom

International Nuclear Information System (INIS)

Soylu, A.

2012-01-01

A more general exponential cosine screened Coulomb potential is used for the first time to investigate the screening effects on the hydrogen atom in plasmas. This potential is examined for four different cases that correspond to four different type potentials when the different parameters are used in the potential within the framework of the well-known asymptotic iteration method. By solving the corresponding the radial Schrödinger equation with the screened and exponential cosine screened Coulomb potentials and comparing the obtained energy eigenvalues with the results of other studies, the applicability of the method to this kind of plasma physics problem is shown. The energy values of more general exponential cosine screened Coulomb potential are presented for various parameters in the potential. One of the advantages of the present potential is that it exhibits stronger screening effect than that of the exponential cosine screened Coulomb potential and it is also reduced to screened Coulomb and exponential cosine screened Coulomb as well as Coulomb potentials for special values of parameters. The parameters in the potential would be useful to model screening effects which cause an increase or decrease in the energy values of hydrogen atom in both Debye and quantum plasmas and in this manner this potential would be useful for the investigations of the atomic structure and collisions in plasmas.

High-precision atom localization via controllable spontaneous emission in a cycle-configuration atomic system.

Science.gov (United States)

Ding, Chunling; Li, Jiahua; Yu, Rong; Hao, Xiangying; Wu, Ying

2012-03-26

A scheme for realizing two-dimensional (2D) atom localization is proposed based on controllable spontaneous emission in a coherently driven cycle-configuration atomic system. As the spatial-position-dependent atom-field interaction, the frequency of the spontaneously emitted photon carries the information about the position of the atom. Therefore, by detecting the emitted photon one could obtain the position information available, and then we demonstrate high-precision and high-resolution 2D atom localization induced by the quantum interference between the multiple spontaneous decay channels. Moreover, we can achieve 100% probability of finding the atom at an expected position by choosing appropriate system parameters under certain conditions.

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.

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.

Environmental Transport Input Parameters for the Biosphere Model

Energy Technology Data Exchange (ETDEWEB)

M. A. Wasiolek

2003-06-27

This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN), a biosphere model supporting the total system performance assessment (TSPA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (TWP) (BSC 2003 [163602]). Some documents in Figure 1-1 may be under development and not available when this report is issued. This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA), but access to the listed documents is not required to understand the contents of this report. This report is one of the reports that develops input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2003 [160699]) describes the conceptual model, the mathematical model, and the input parameters. The purpose of this analysis is to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or volcanic ash). The analysis was performed in accordance with the TWP (BSC 2003 [163602]). This analysis develops values of parameters associated with many features, events, and processes (FEPs) applicable to the reference biosphere (DTN: M00303SEPFEPS2.000 [162452]), which are addressed in the biosphere model (BSC 2003 [160699]). The treatment of these FEPs is described in BSC (2003 [160699

Environmental Transport Input Parameters for the Biosphere Model

International Nuclear Information System (INIS)

Wasiolek, M. A.

2003-01-01

This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN), a biosphere model supporting the total system performance assessment (TSPA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (TWP) (BSC 2003 [163602]). Some documents in Figure 1-1 may be under development and not available when this report is issued. This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA), but access to the listed documents is not required to understand the contents of this report. This report is one of the reports that develops input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2003 [160699]) describes the conceptual model, the mathematical model, and the input parameters. The purpose of this analysis is to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or volcanic ash). The analysis was performed in accordance with the TWP (BSC 2003 [163602]). This analysis develops values of parameters associated with many features, events, and processes (FEPs) applicable to the reference biosphere (DTN: M00303SEPFEPS2.000 [162452]), which are addressed in the biosphere model (BSC 2003 [160699]). The treatment of these FEPs is described in BSC (2003 [160699], Section 6.2). Parameter values

Parameter estimation in stochastic rainfall-runoff models

DEFF Research Database (Denmark)

Jonsdottir, Harpa; Madsen, Henrik; Palsson, Olafur Petur

2006-01-01

A parameter estimation method for stochastic rainfall-runoff models is presented. The model considered in the paper is a conceptual stochastic model, formulated in continuous-discrete state space form. The model is small and a fully automatic optimization is, therefore, possible for estimating all...... the parameter values are optimal for simulation or prediction. The data originates from Iceland and the model is designed for Icelandic conditions, including a snow routine for mountainous areas. The model demands only two input data series, precipitation and temperature and one output data series...

Tripartite entanglement dynamics and entropic squeezing of a three-level atom interacting with a bimodal cavity field

Science.gov (United States)

Faghihi, M. J.; Tavassoly, M. K.; Bagheri Harouni, M.

2014-04-01

In this paper, we study the interaction between a Λ-type three-level atom and two quantized electromagnetic fields which are simultaneously injected in a bichromatic cavity surrounded by a Kerr medium in the presence of field-field interaction (parametric down conversion) and detuning parameters. By applying a canonical transformation, the introduced model is reduced to a well-known form of the generalized Jaynes-Cummings model. Under particular initial conditions which may be prepared for the atom and the field, the time evolution of the state vector of the entire system is analytically evaluated. Then, the dynamics of the atom is studied through the evolution of the atomic population inversion. In addition, two different measures of entanglement between the tripartite system (three entities make the system: two field modes and one atom), i.e., von Neumann and linear entropy are investigated. Also, two kinds of entropic uncertainty relations, from which entropy squeezing can be obtained, are discussed. In each case, the influences of the detuning parameters and Kerr medium on the above nonclassicality features are analyzed in detail via numerical results. It is illustrated that the amount of the above-mentioned physical phenomena can be tuned by choosing the evolved parameters, appropriately.

Tripartite entanglement dynamics and entropic squeezing of a three-level atom interacting with a bimodal cavity field

International Nuclear Information System (INIS)

Faghihi, M J; Tavassoly, M K; Bagheri Harouni, M

2014-01-01

In this paper, we study the interaction between a Λ-type three-level atom and two quantized electromagnetic fields which are simultaneously injected in a bichromatic cavity surrounded by a Kerr medium in the presence of field–field interaction (parametric down conversion) and detuning parameters. By applying a canonical transformation, the introduced model is reduced to a well-known form of the generalized Jaynes–Cummings model. Under particular initial conditions which may be prepared for the atom and the field, the time evolution of the state vector of the entire system is analytically evaluated. Then, the dynamics of the atom is studied through the evolution of the atomic population inversion. In addition, two different measures of entanglement between the tripartite system (three entities make the system: two field modes and one atom), i.e., von Neumann and linear entropy are investigated. Also, two kinds of entropic uncertainty relations, from which entropy squeezing can be obtained, are discussed. In each case, the influences of the detuning parameters and Kerr medium on the above nonclassicality features are analyzed in detail via numerical results. It is illustrated that the amount of the above-mentioned physical phenomena can be tuned by choosing the evolved parameters, appropriately. (paper)

Circuit QED with qutrits: Coupling three or more atoms via virtual-photon exchange

Science.gov (United States)

Zhao, Peng; Tan, Xinsheng; Yu, Haifeng; Zhu, Shi-Liang; Yu, Yang

2017-10-01

We present a model to describe a generic circuit QED system which consists of multiple artificial three-level atoms, namely, qutrits, strongly coupled to a cavity mode. When the state transition of the atoms disobeys the selection rules the process that does not conserve the number of excitations can happen determinatively. Therefore, we can realize coherent exchange interaction among three or more atoms mediated by the exchange of virtual photons. In addition, we generalize the one-cavity-mode mediated interactions to the multicavity situation, providing a method to entangle atoms located in different cavities. Using experimentally feasible parameters, we investigate the dynamics of the model including three cyclic-transition three-level atoms, for which the two lowest energy levels can be treated as qubits. Hence, we have found that two qubits can jointly exchange excitation with one qubit in a coherent and reversible way. In the whole process, the population in the third level of atoms is negligible and the cavity photon number is far smaller than 1. Our model provides a feasible scheme to couple multiple distant atoms together, which may find applications in quantum information processing.

A method for model identification and parameter estimation

International Nuclear Information System (INIS)

Bambach, M; Heinkenschloss, M; Herty, M

2013-01-01

We propose and analyze a new method for the identification of a parameter-dependent model that best describes a given system. This problem arises, for example, in the mathematical modeling of material behavior where several competing constitutive equations are available to describe a given material. In this case, the models are differential equations that arise from the different constitutive equations, and the unknown parameters are coefficients in the constitutive equations. One has to determine the best-suited constitutive equations for a given material and application from experiments. We assume that the true model is one of the N possible parameter-dependent models. To identify the correct model and the corresponding parameters, we can perform experiments, where for each experiment we prescribe an input to the system and observe a part of the system state. Our approach consists of two stages. In the first stage, for each pair of models we determine the experiment, i.e. system input and observation, that best differentiates between the two models, and measure the distance between the two models. Then we conduct N(N − 1) or, depending on the approach taken, N(N − 1)/2 experiments and use the result of the experiments as well as the previously computed model distances to determine the true model. We provide sufficient conditions on the model distances and measurement errors which guarantee that our approach identifies the correct model. Given the model, we identify the corresponding model parameters in the second stage. The problem in the second stage is a standard parameter estimation problem and we use a method suitable for the given application. We illustrate our approach on three examples, including one where the models are elliptic partial differential equations with different parameterized right-hand sides and an example where we identify the constitutive equation in a problem from computational viscoplasticity. (paper)

Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

Science.gov (United States)

Ongonwou, F.; Tetchou Nganso, H. M.; Ekogo, T. B.; Kwato Njock, M. G.

2016-12-01

In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

Dynamics of atoms in strong laser fields I: A quasi analytical model in momentum space based on a Sturmian expansion of the interacting nonlocal Coulomb potential

Energy Technology Data Exchange (ETDEWEB)

Ongonwou, F., E-mail: fred.ongonwou@gmail.com [Département de Physique, Faculté des Sciences, Université des Sciences et Techniques de Masuku, B.P. 943 Franceville (Gabon); Tetchou Nganso, H.M., E-mail: htetchou@yahoo.com [Atoms and Molecules Laboratory, Centre for Atomic Molecular Physics and Quantum Optics (CEPAMOQ), Faculty of Science, University of Douala, P.O. Box 8580, Douala (Cameroon); Ekogo, T.B., E-mail: tekogo@yahoo.fr [Département de Physique, Faculté des Sciences, Université des Sciences et Techniques de Masuku, B.P. 943 Franceville (Gabon); Kwato Njock, M.G., E-mail: mkwato@yahoo.com [Atoms and Molecules Laboratory, Centre for Atomic Molecular Physics and Quantum Optics (CEPAMOQ), Faculty of Science, University of Douala, P.O. Box 8580, Douala (Cameroon)

2016-12-15

In this study we present a model that we have formulated in the momentum space to describe atoms interacting with intense laser fields. As a further step, it follows our recent theoretical approach in which the kernel of the reciprocal-space time-dependent Schrödinger equation (TDSE) is replaced by a finite sum of separable potentials, each of them supporting one bound state of atomic hydrogen (Tetchou Nganso et al. 2013). The key point of the model is that the nonlocal interacting Coulomb potential is expanded in a Coulomb Sturmian basis set derived itself from a Sturmian representation of Bessel functions of the first kind in the position space. As a result, this decomposition allows a simple spectral treatment of the TDSE in the momentum space. In order to illustrate the credibility of the model, we have considered the test case of atomic hydrogen driven by a linearly polarized laser pulse, and have evaluated analytically matrix elements of the atomic Hamiltonian and dipole coupling interaction. For various regimes of the laser parameters used in computations our results are in very good agreement with data obtained from other time-dependent calculations.

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.

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.

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.

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.

Physical replicas and the Bose glass in cold atomic gases

International Nuclear Information System (INIS)

Morrison, S; Kantian, A; Daley, A J; Zoller, P; Katzgraber, H G; Lewenstein, M; Buechler, H P

2008-01-01

We study cold atomic gases in a disorder potential and analyse the correlations between different systems subjected to the same disorder landscape. Such independent copies with the same disorder landscape are known as replicas. While, in general, these are not accessible experimentally in condensed matter systems, they can be realized using standard tools for controlling cold atomic gases in an optical lattice. Of special interest is the overlap function which represents a natural order parameter for disordered systems and is a correlation function between the atoms of two independent replicas with the same disorder. We demonstrate an efficient measurement scheme for the determination of this disorder-induced correlation function. As an application, we focus on the disordered Bose-Hubbard model and determine the overlap function within the perturbation theory and a numerical analysis. We find that the measurement of the overlap function allows for the identification of the Bose-glass phase in certain parameter regimes

Physical replicas and the Bose glass in cold atomic gases

Energy Technology Data Exchange (ETDEWEB)

Morrison, S; Kantian, A; Daley, A J; Zoller, P [Institute for Theoretical Physics, University of Innsbruck, Technikerstr. 25, A-6020 Innsbruck (Austria); Katzgraber, H G [Theoretische Physik, ETH Zurich, CH-8093 Zuerich (Switzerland); Lewenstein, M [ICAO-Institut de Ciencies Fotoniques, Parc Mediterrani de la Tecnologia, E-08860 Castelldefels, Barcelona (Spain); Buechler, H P [Institute for Theoretical Physics III, University of Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany)], E-mail: sarah.morrison@uibk.ac.at

2008-07-15

We study cold atomic gases in a disorder potential and analyse the correlations between different systems subjected to the same disorder landscape. Such independent copies with the same disorder landscape are known as replicas. While, in general, these are not accessible experimentally in condensed matter systems, they can be realized using standard tools for controlling cold atomic gases in an optical lattice. Of special interest is the overlap function which represents a natural order parameter for disordered systems and is a correlation function between the atoms of two independent replicas with the same disorder. We demonstrate an efficient measurement scheme for the determination of this disorder-induced correlation function. As an application, we focus on the disordered Bose-Hubbard model and determine the overlap function within the perturbation theory and a numerical analysis. We find that the measurement of the overlap function allows for the identification of the Bose-glass phase in certain parameter regimes.

Atomic vapor laser isotope separation

International Nuclear Information System (INIS)

Stern, R.C.; Paisner, J.A.

1985-01-01

Atomic vapor laser isotope separation (AVLIS) is a general and powerful technique. A major present application to the enrichment of uranium for light-water power reactor fuel has been under development for over 10 years. In June 1985 the Department of Energy announced the selection of AVLIS as the technology to meet the nation's future need for the internationally competitive production of uranium separative work. The economic basis for this decision is considered, with an indicated of the constraints placed on the process figures of merit and the process laser system. We then trace an atom through a generic AVLIS separator and give examples of the physical steps encountered, the models used to describe the process physics, the fundamental parameters involved, and the role of diagnostic laser measurements

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/

Application of lumped-parameter models

DEFF Research Database (Denmark)

Ibsen, Lars Bo; Liingaard, Morten

This technical report concerns the lumped-parameter models for a suction caisson with a ratio between skirt length and foundation diameter equal to 1/2, embedded into an viscoelastic soil. The models are presented for three different values of the shear modulus of the subsoil (section 1.1). Subse...

A simulation of water pollution model parameter estimation

Science.gov (United States)

Kibler, J. F.

1976-01-01

A parameter estimation procedure for a water pollution transport model is elaborated. A two-dimensional instantaneous-release shear-diffusion model serves as representative of a simple transport process. Pollution concentration levels are arrived at via modeling of a remote-sensing system. The remote-sensed data are simulated by adding Gaussian noise to the concentration level values generated via the transport model. Model parameters are estimated from the simulated data using a least-squares batch processor. Resolution, sensor array size, and number and location of sensor readings can be found from the accuracies of the parameter estimates.

Identification of ecosystem parameters by SDE-modelling

DEFF Research Database (Denmark)

Stochastic differential equations (SDEs) for ecosystem modelling have attracted increasing attention during recent years. The modelling has mostly been through simulation experiments in order to analyse how system noise propagates through the ordinary differential equation formulation of ecosystem...... models. Estimation of parameters in SDEs is, however, possible by combining Kalman filter techniques and likelihood estimation. By modelling parameters as random walks it is possible to identify linear as well as non-linear interactions between ecosystem components. By formulating a simple linear SDE...

Determination of Dosimetric Parameters of the Second Model of Pd-103 Seed Manufactured at Agricultural, Medical and Industrial Research School

OpenAIRE

Gholamreza Raisali; Mahdi Sadeghi; Vahideh Ataeinia; Arjang Shahvar; Maryam Ghasemi Ghonchehnazi

2008-01-01

Introduction: The use of low energy isotopes such as  103 Pd in brachytherapy for the treatment of cancers  such as prostate, eye, head, neck, breast and cervix is increasing. In this regard, different models of Pd- 103  seeds  have  been  designed  and  manufactured  at  the  Agricultural,  Medical  and  Industrial  Research  School (AMIRS) of Atomic Energy Organization of Iran. In this research, the dosimetric parameters of  the second model of Pd-103 seed manufactured at AMIRS have been ca...

Spatio-temporal modeling of nonlinear distributed parameter systems

CERN Document Server

Li, Han-Xiong

2011-01-01

The purpose of this volume is to provide a brief review of the previous work on model reduction and identifi cation of distributed parameter systems (DPS), and develop new spatio-temporal models and their relevant identifi cation approaches. In this book, a systematic overview and classifi cation on the modeling of DPS is presented fi rst, which includes model reduction, parameter estimation and system identifi cation. Next, a class of block-oriented nonlinear systems in traditional lumped parameter systems (LPS) is extended to DPS, which results in the spatio-temporal Wiener and Hammerstein s

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).

Models for estimating photosynthesis parameters from in situ production profiles

Science.gov (United States)

Kovač, Žarko; Platt, Trevor; Sathyendranath, Shubha; Antunović, Suzana

2017-12-01

The rate of carbon assimilation in phytoplankton primary production models is mathematically prescribed with photosynthesis irradiance functions, which convert a light flux (energy) into a material flux (carbon). Information on this rate is contained in photosynthesis parameters: the initial slope and the assimilation number. The exactness of parameter values is crucial for precise calculation of primary production. Here we use a model of the daily production profile based on a suite of photosynthesis irradiance functions and extract photosynthesis parameters from in situ measured daily production profiles at the Hawaii Ocean Time-series station Aloha. For each function we recover parameter values, establish parameter distributions and quantify model skill. We observe that the choice of the photosynthesis irradiance function to estimate the photosynthesis parameters affects the magnitudes of parameter values as recovered from in situ profiles. We also tackle the problem of parameter exchange amongst the models and the effect it has on model performance. All models displayed little or no bias prior to parameter exchange, but significant bias following parameter exchange. The best model performance resulted from using optimal parameter values. Model formulation was extended further by accounting for spectral effects and deriving a spectral analytical solution for the daily production profile. The daily production profile was also formulated with time dependent growing biomass governed by a growth equation. The work on parameter recovery was further extended by exploring how to extract photosynthesis parameters from information on watercolumn production. It was demonstrated how to estimate parameter values based on a linearization of the full analytical solution for normalized watercolumn production and from the solution itself, without linearization. The paper complements previous works on photosynthesis irradiance models by analysing the skill and consistency of

Atom-atom collision cascades localization

International Nuclear Information System (INIS)

Kirsanov, V.V.

1980-01-01

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

Integral Parameters of the Thermal Neutron Scattering Law

International Nuclear Information System (INIS)

Purohit, S.N.

1964-09-01

Integral parameters of the thermal neutron scattering law - the thermalization binding parameter (M 2 ), the Placzek's moments of the generalized frequency spectrum of dynamical modes and the energy transfer moments of the scattering law - are theoretically discussed. A detailed study of the variation of M 2 , the thermalization time constant and the effective temperature of the vibrating atoms, with the relative weight between intra-molecular vibrations and hindered rotations for H 2 O, is presented. Theoretical results for different scattering models of H 2 O are compared with the measurements of integral experiments. A set of integral parameters for D 2 O, using Butler's model, have been obtained. Importance of the structure of hindered rotations of H 2 O and D 2 O in the study of integral parameters has also been discussed

GEMSFITS: Code package for optimization of geochemical model parameters and inverse modeling

International Nuclear Information System (INIS)

Miron, George D.; Kulik, Dmitrii A.; Dmytrieva, Svitlana V.; Wagner, Thomas

2015-01-01

Highlights: • Tool for generating consistent parameters against various types of experiments. • Handles a large number of experimental data and parameters (is parallelized). • Has a graphical interface and can perform statistical analysis on the parameters. • Tested on fitting the standard state Gibbs free energies of aqueous Al species. • Example on fitting interaction parameters of mixing models and thermobarometry. - Abstract: GEMSFITS is a new code package for fitting internally consistent input parameters of GEM (Gibbs Energy Minimization) geochemical–thermodynamic models against various types of experimental or geochemical data, and for performing inverse modeling tasks. It consists of the gemsfit2 (parameter optimizer) and gfshell2 (graphical user interface) programs both accessing a NoSQL database, all developed with flexibility, generality, efficiency, and user friendliness in mind. The parameter optimizer gemsfit2 includes the GEMS3K chemical speciation solver ( (http://gems.web.psi.ch/GEMS3K)), which features a comprehensive suite of non-ideal activity- and equation-of-state models of solution phases (aqueous electrolyte, gas and fluid mixtures, solid solutions, (ad)sorption. The gemsfit2 code uses the robust open-source NLopt library for parameter fitting, which provides a selection between several nonlinear optimization algorithms (global, local, gradient-based), and supports large-scale parallelization. The gemsfit2 code can also perform comprehensive statistical analysis of the fitted parameters (basic statistics, sensitivity, Monte Carlo confidence intervals), thus supporting the user with powerful tools for evaluating the quality of the fits and the physical significance of the model parameters. The gfshell2 code provides menu-driven setup of optimization options (data selection, properties to fit and their constraints, measured properties to compare with computed counterparts, and statistics). The practical utility, efficiency, and

Mapping Electrostatic Forces Using Higher Harmonics Tapping Mode Atomic Force Microscopy in Liquid

NARCIS (Netherlands)

van Noort, S.J.T.; Willemsen, O.H.; van der Werf, Kees; de Grooth, B.G.; Greve, Jan

1999-01-01

A simple model of a damped, harmonic oscillator is used to describe the motion of an atomic force microscope cantilever tapping in fluid. By use of experimentally obtained parameters, excellent agreement is found between theory and experimental results. From the model we estimate that the force

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

Identification of parameters of discrete-continuous models

International Nuclear Information System (INIS)

Cekus, Dawid; Warys, Pawel

2015-01-01

In the paper, the parameters of a discrete-continuous model have been identified on the basis of experimental investigations and formulation of optimization problem. The discrete-continuous model represents a cantilever stepped Timoshenko beam. The mathematical model has been formulated and solved according to the Lagrange multiplier formalism. Optimization has been based on the genetic algorithm. The presented proceeding’s stages make the identification of any parameters of discrete-continuous systems possible

Identification of parameters of discrete-continuous models

Energy Technology Data Exchange (ETDEWEB)

Cekus, Dawid, E-mail: cekus@imipkm.pcz.pl; Warys, Pawel, E-mail: warys@imipkm.pcz.pl [Institute of Mechanics and Machine Design Foundations, Czestochowa University of Technology, Dabrowskiego 73, 42-201 Czestochowa (Poland)

2015-03-10

In the paper, the parameters of a discrete-continuous model have been identified on the basis of experimental investigations and formulation of optimization problem. The discrete-continuous model represents a cantilever stepped Timoshenko beam. The mathematical model has been formulated and solved according to the Lagrange multiplier formalism. Optimization has been based on the genetic algorithm. The presented proceeding’s stages make the identification of any parameters of discrete-continuous systems possible.

A Sparse Bayesian Learning Algorithm With Dictionary Parameter Estimation

DEFF Research Database (Denmark)

Hansen, Thomas Lundgaard; Badiu, Mihai Alin; Fleury, Bernard Henri

2014-01-01

This paper concerns sparse decomposition of a noisy signal into atoms which are specified by unknown continuous-valued parameters. An example could be estimation of the model order, frequencies and amplitudes of a superposition of complex sinusoids. The common approach is to reduce the continuous...

Entanglement properties between two atoms in the binomial optical field interacting with two entangled atoms

International Nuclear Information System (INIS)

Liu Tang-Kun; Zhang Kang-Long; Tao Yu; Shan Chuan-Jia; Liu Ji-Bing

2016-01-01

The temporal evolution of the degree of entanglement between two atoms in a system of the binomial optical field interacting with two arbitrary entangled atoms is investigated. The influence of the strength of the dipole–dipole interaction between two atoms, probabilities of the Bernoulli trial, and particle number of the binomial optical field on the temporal evolution of the atomic entanglement are discussed. The result shows that the two atoms are always in the entanglement state. Moreover, if and only if the two atoms are initially in the maximally entangled state, the entanglement evolution is not affected by the parameters, and the degree of entanglement is always kept as 1. (paper)

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.

Identifying the connective strength between model parameters and performance criteria

Directory of Open Access Journals (Sweden)

B. Guse

2017-11-01

Full Text Available In hydrological models, parameters are used to represent the time-invariant characteristics of catchments and to capture different aspects of hydrological response. Hence, model parameters need to be identified based on their role in controlling the hydrological behaviour. For the identification of meaningful parameter values, multiple and complementary performance criteria are used that compare modelled and measured discharge time series. The reliability of the identification of hydrologically meaningful model parameter values depends on how distinctly a model parameter can be assigned to one of the performance criteria. To investigate this, we introduce the new concept of connective strength between model parameters and performance criteria. The connective strength assesses the intensity in the interrelationship between model parameters and performance criteria in a bijective way. In our analysis of connective strength, model simulations are carried out based on a latin hypercube sampling. Ten performance criteria including Nash–Sutcliffe efficiency (NSE, Kling–Gupta efficiency (KGE and its three components (alpha, beta and r as well as RSR (the ratio of the root mean square error to the standard deviation for different segments of the flow duration curve (FDC are calculated. With a joint analysis of two regression tree (RT approaches, we derive how a model parameter is connected to different performance criteria. At first, RTs are constructed using each performance criterion as the target variable to detect the most relevant model parameters for each performance criterion. Secondly, RTs are constructed using each parameter as the target variable to detect which performance criteria are impacted by changes in the values of one distinct model parameter. Based on this, appropriate performance criteria are identified for each model parameter. In this study, a high bijective connective strength between model parameters and performance criteria

Agricultural and Environmental Input Parameters for the Biosphere Model

International Nuclear Information System (INIS)

Kaylie Rasmuson; Kurt Rautenstrauch

2003-01-01

This analysis is one of nine technical reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) biosphere model. It documents input parameters for the biosphere model, and supports the use of the model to develop Biosphere Dose Conversion Factors (BDCF). The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for the repository at Yucca Mountain. The ERMYN provides the TSPA with the capability to perform dose assessments. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships between the major activities and their products (the analysis and model reports) that were planned in the biosphere Technical Work Plan (TWP, BSC 2003a). It should be noted that some documents identified in Figure 1-1 may be under development and therefore not available at the time this document is issued. The ''Biosphere Model Report'' (BSC 2003b) describes the ERMYN and its input parameters. This analysis report, ANL-MGR-MD-000006, ''Agricultural and Environmental Input Parameters for the Biosphere Model'', is one of the five reports that develop input parameters for the biosphere model. This report defines and justifies values for twelve parameters required in the biosphere model. These parameters are related to use of contaminated groundwater to grow crops. The parameter values recommended in this report are used in the soil, plant, and carbon-14 submodels of the ERMYN

Verification Techniques for Parameter Selection and Bayesian Model Calibration Presented for an HIV Model

Science.gov (United States)

Wentworth, Mami Tonoe

Uncertainty quantification plays an important role when making predictive estimates of model responses. In this context, uncertainty quantification is defined as quantifying and reducing uncertainties, and the objective is to quantify uncertainties in parameter, model and measurements, and propagate the uncertainties through the model, so that one can make a predictive estimate with quantified uncertainties. Two of the aspects of uncertainty quantification that must be performed prior to propagating uncertainties are model calibration and parameter selection. There are several efficient techniques for these processes; however, the accuracy of these methods are often not verified. This is the motivation for our work, and in this dissertation, we present and illustrate verification frameworks for model calibration and parameter selection in the context of biological and physical models. First, HIV models, developed and improved by [2, 3, 8], describe the viral infection dynamics of an HIV disease. These are also used to make predictive estimates of viral loads and T-cell counts and to construct an optimal control for drug therapy. Estimating input parameters is an essential step prior to uncertainty quantification. However, not all the parameters are identifiable, implying that they cannot be uniquely determined by the observations. These unidentifiable parameters can be partially removed by performing parameter selection, a process in which parameters that have minimal impacts on the model response are determined. We provide verification techniques for Bayesian model calibration and parameter selection for an HIV model. As an example of a physical model, we employ a heat model with experimental measurements presented in [10]. A steady-state heat model represents a prototypical behavior for heat conduction and diffusion process involved in a thermal-hydraulic model, which is a part of nuclear reactor models. We employ this simple heat model to illustrate verification

Zener Diode Compact Model Parameter Extraction Using Xyce-Dakota Optimization.

Energy Technology Data Exchange (ETDEWEB)

Buchheit, Thomas E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Wilcox, Ian Zachary [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandoval, Andrew J [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Reza, Shahed [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-12-01

This report presents a detailed process for compact model parameter extraction for DC circuit Zener diodes. Following the traditional approach of Zener diode parameter extraction, circuit model representation is defined and then used to capture the different operational regions of a real diode's electrical behavior. The circuit model contains 9 parameters represented by resistors and characteristic diodes as circuit model elements. The process of initial parameter extraction, the identification of parameter values for the circuit model elements, is presented in a way that isolates the dependencies between certain electrical parameters and highlights both the empirical nature of the extraction and portions of the real diode physical behavior which of the parameters are intended to represent. Optimization of the parameters, a necessary part of a robost parameter extraction process, is demonstrated using a 'Xyce-Dakota' workflow, discussed in more detail in the report. Among other realizations during this systematic approach of electrical model parameter extraction, non-physical solutions are possible and can be difficult to avoid because of the interdependencies between the different parameters. The process steps described are fairly general and can be leveraged for other types of semiconductor device model extractions. Also included in the report are recommendations for experiment setups for generating optimum dataset for model extraction and the Parameter Identification and Ranking Table (PIRT) for Zener diodes.

Brownian motion model with stochastic parameters for asset prices

Science.gov (United States)

Ching, Soo Huei; Hin, Pooi Ah

2013-09-01

The Brownian motion model may not be a completely realistic model for asset prices because in real asset prices the drift μ and volatility σ may change over time. Presently we consider a model in which the parameter x = (μ,σ) is such that its value x (t + Δt) at a short time Δt ahead of the present time t depends on the value of the asset price at time t + Δt as well as the present parameter value x(t) and m-1 other parameter values before time t via a conditional distribution. The Malaysian stock prices are used to compare the performance of the Brownian motion model with fixed parameter with that of the model with stochastic parameter.

Study on Parameters Modeling of Wind Turbines Using SCADA Data

Directory of Open Access Journals (Sweden)

Yonglong YAN

2014-08-01

Full Text Available Taking the advantage of the current massive monitoring data from Supervisory Control and Data Acquisition (SCADA system of wind farm, it is of important significance for anomaly detection, early warning and fault diagnosis to build the data model of state parameters of wind turbines (WTs. The operational conditions and the relationships between the state parameters of wind turbines are complex. It is difficult to establish the model of state parameter accurately, and the modeling method of state parameters of wind turbines considering parameter selection is proposed. Firstly, by analyzing the characteristic of SCADA data, a reasonable range of data and monitoring parameters are chosen. Secondly, neural network algorithm is adapted, and the selection method of input parameters in the model is presented. Generator bearing temperature and cooling air temperature are regarded as target parameters, and the two models are built and input parameters of the models are selected, respectively. Finally, the parameter selection method in this paper and the method using genetic algorithm-partial least square (GA-PLS are analyzed comparatively, and the results show that the proposed methods are correct and effective. Furthermore, the modeling of two parameters illustrate that the method in this paper can applied to other state parameters of wind turbines.

Seven-parameter statistical model for BRDF in the UV band.

Science.gov (United States)

Bai, Lu; Wu, Zhensen; Zou, Xiren; Cao, Yunhua

2012-05-21

A new semi-empirical seven-parameter BRDF model is developed in the UV band using experimentally measured data. The model is based on the five-parameter model of Wu and the fourteen-parameter model of Renhorn and Boreman. Surface scatter, bulk scatter and retro-reflection scatter are considered. An optimizing modeling method, the artificial immune network genetic algorithm, is used to fit the BRDF measurement data over a wide range of incident angles. The calculation time and accuracy of the five- and seven-parameter models are compared. After fixing the seven parameters, the model can well describe scattering data in the UV band.

Optical perturbation of atoms in weak localization

Science.gov (United States)

Yedjour, A.

2018-01-01

We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

Lumped-parameter Model of a Bucket Foundation

DEFF Research Database (Denmark)

Andersen, Lars; Ibsen, Lars Bo; Liingaard, Morten

2009-01-01

efficient model that can be applied in aero-elastic codes for fast evaluation of the dynamic structural response of wind turbines. The target solutions, utilised for calibration of the lumped-parameter models, are obtained by a coupled finite-element/boundaryelement scheme in the frequency domain......, and the quality of the models are tested in the time and frequency domains. It is found that precise results are achieved by lumped-parameter models with two to four internal degrees of freedom per displacement or rotation of the foundation. Further, coupling between the horizontal sliding and rocking cannot...

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.

Source term modelling parameters for Project-90

International Nuclear Information System (INIS)

Shaw, W.; Smith, G.; Worgan, K.; Hodgkinson, D.; Andersson, K.

1992-04-01

This document summarises the input parameters for the source term modelling within Project-90. In the first place, the parameters relate to the CALIBRE near-field code which was developed for the Swedish Nuclear Power Inspectorate's (SKI) Project-90 reference repository safety assessment exercise. An attempt has been made to give best estimate values and, where appropriate, a range which is related to variations around base cases. It should be noted that the data sets contain amendments to those considered by KBS-3. In particular, a completely new set of inventory data has been incorporated. The information given here does not constitute a complete set of parameter values for all parts of the CALIBRE code. Rather, it gives the key parameter values which are used in the constituent models within CALIBRE and the associated studies. For example, the inventory data acts as an input to the calculation of the oxidant production rates, which influence the generation of a redox front. The same data is also an initial value data set for the radionuclide migration component of CALIBRE. Similarly, the geometrical parameters of the near-field are common to both sub-models. The principal common parameters are gathered here for ease of reference and avoidance of unnecessary duplication and transcription errors. (au)

Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

Science.gov (United States)

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

1985-01-01

The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

Recommended atomic data for collisional-radiative model of Li-like ions and gain calculation for Li-like Al ions in the recombining plasma

International Nuclear Information System (INIS)

Nishikawa, T.; Kawachi, T.; Nishihara, K.; Fujimoto, T.

1995-09-01

We have assessed atomic data for lithium-like ions for the purpose of constructing a reliable collisional-radiative model. We show several examples of the atomic data for aluminum and oxygen ions, and comparison of data from several sources is done in detail. For ions with nuclear charge z, the scaling formulas and fitting parameters, which are based on the data of oxygen ions, are presented. By use of these data, we have constructed two collisional-radiative models: the one for aluminum ions and the one for ions according to the scaling for z. The population inversion and the amplification gain of the soft x-ray laser lines in the recombining aluminum plasma are calculated for several electron temperatures. We also examine the effects of ion collisions for Δn=0 transitions on the excited level populations

Coulomb excitation of atoms by fast multicharged ions

International Nuclear Information System (INIS)

Yudin, G.L.

1980-01-01

Investigated is coulomb eXcitation of discrete levels of a hydrogen-like atom by a fast multicharged ion. Obtained are dependences of probabilities of channels 1S→nS and 1S→nP on the sight parameter in the zero order of sudden excitation theory. 1S-2S transition is considered in detail. Carried out are calculations for excitation of the hydrogen atom by the wholy bare carbon atom. It is shown, that at low values of excitation pr.ocess parameter eta excitation probability is a monotonously decreasing function of the impact parameter. With the growth of eta the situation is changed, and at low impact parameters the probability of 1S-2S transition is decreased. At high impact parameters approximation of sudden excitations is unacceptable, here lagging of coulomb interaction is essential

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.

Science.gov (United States)

Dutra, José Diogo L; Filho, Manoel A M; Rocha, Gerd B; Freire, Ricardo O; Simas, Alfredo M; Stewart, James J P

2013-08-13

The recently published Parametric Method number 7, PM7, is the first semiempirical method to be successfully tested by modeling crystal structures and heats of formation of solids. PM7 is thus also capable of producing results of useful accuracy for materials science, and constitutes a great improvement over its predecessor, PM6. In this article, we present Sparkle Model parameters to be used with PM7 that allow the prediction of geometries of metal complexes and materials which contain lanthanide trications. Accordingly, we considered the geometries of 224 high-quality crystallographic structures of complexes for the parameterization set and 395 more for the validation of the parameterization for the whole lanthanide series, from La(III) to Lu(III). The average unsigned error for Sparkle/PM7 for the distances between the metal ion and its coordinating atoms is 0.063Å for all lanthanides, ranging from a minimum of 0.052Å for Tb(III) to 0.088Å for Ce(III), comparable to the equivalent errors in the distances predicted by PM7 for other metals. These distance deviations follow a gamma distribution within a 95% level of confidence, signifying that they appear to be random around a mean, confirming that Sparkle/PM7 is a well-tempered method. We conclude by carrying out a Sparkle/PM7 full geometry optimization of two spatial groups of the same thulium-containing metal organic framework, with unit cells accommodating 376 atoms, of which 16 are Tm(III) cations; the optimized geometries were in good agreement with the crystallographic ones. These results emphasize the capability of the use of the Sparkle Model for the prediction of geometries of compounds containing lanthanide trications within the PM7 semiempirical model, as well as the usefulness of such semiempirical calculations for materials modeling. Sparkle/PM7 is available in the software package MOPAC2012, at no cost for academics and can be obtained from http://openmopac.net.

Agricultural and Environmental Input Parameters for the Biosphere Model

Energy Technology Data Exchange (ETDEWEB)

Kaylie Rasmuson; Kurt Rautenstrauch

2003-06-20

This analysis is one of nine technical reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) biosphere model. It documents input parameters for the biosphere model, and supports the use of the model to develop Biosphere Dose Conversion Factors (BDCF). The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for the repository at Yucca Mountain. The ERMYN provides the TSPA with the capability to perform dose assessments. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships between the major activities and their products (the analysis and model reports) that were planned in the biosphere Technical Work Plan (TWP, BSC 2003a). It should be noted that some documents identified in Figure 1-1 may be under development and therefore not available at the time this document is issued. The ''Biosphere Model Report'' (BSC 2003b) describes the ERMYN and its input parameters. This analysis report, ANL-MGR-MD-000006, ''Agricultural and Environmental Input Parameters for the Biosphere Model'', is one of the five reports that develop input parameters for the biosphere model. This report defines and justifies values for twelve parameters required in the biosphere model. These parameters are related to use of contaminated groundwater to grow crops. The parameter values recommended in this report are used in the soil, plant, and carbon-14 submodels of the ERMYN.

The mobilisation model and parameter sensitivity

International Nuclear Information System (INIS)

Blok, B.M.

1993-12-01

In the PRObabillistic Safety Assessment (PROSA) of radioactive waste in a salt repository one of the nuclide release scenario's is the subrosion scenario. A new subrosion model SUBRECN has been developed. In this model the combined effect of a depth-dependent subrosion, glass dissolution, and salt rise has been taken into account. The subrosion model SUBRECN and the implementation of this model in the German computer program EMOS4 is presented. A new computer program PANTER is derived from EMOS4. PANTER models releases of radionuclides via subrosion from a disposal site in a salt pillar into the biosphere. For uncertainty and sensitivity analyses the new subrosion model Latin Hypercube Sampling has been used for determine the different values for the uncertain parameters. The influence of the uncertainty in the parameters on the dose calculations has been investigated by the following sensitivity techniques: Spearman Rank Correlation Coefficients, Partial Rank Correlation Coefficients, Standardised Rank Regression Coefficients, and the Smirnov Test. (orig./HP)

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.

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.

Bayesian estimation of parameters in a regional hydrological model

Directory of Open Access Journals (Sweden)

K. Engeland

2002-01-01

Full Text Available This study evaluates the applicability of the distributed, process-oriented Ecomag model for prediction of daily streamflow in ungauged basins. The Ecomag model is applied as a regional model to nine catchments in the NOPEX area, using Bayesian statistics to estimate the posterior distribution of the model parameters conditioned on the observed streamflow. The distribution is calculated by Markov Chain Monte Carlo (MCMC analysis. The Bayesian method requires formulation of a likelihood function for the parameters and three alternative formulations are used. The first is a subjectively chosen objective function that describes the goodness of fit between the simulated and observed streamflow, as defined in the GLUE framework. The second and third formulations are more statistically correct likelihood models that describe the simulation errors. The full statistical likelihood model describes the simulation errors as an AR(1 process, whereas the simple model excludes the auto-regressive part. The statistical parameters depend on the catchments and the hydrological processes and the statistical and the hydrological parameters are estimated simultaneously. The results show that the simple likelihood model gives the most robust parameter estimates. The simulation error may be explained to a large extent by the catchment characteristics and climatic conditions, so it is possible to transfer knowledge about them to ungauged catchments. The statistical models for the simulation errors indicate that structural errors in the model are more important than parameter uncertainties. Keywords: regional hydrological model, model uncertainty, Bayesian analysis, Markov Chain Monte Carlo analysis

Models and parameters for environmental radiological assessments

International Nuclear Information System (INIS)

Miller, C.W.

1983-01-01

This article reviews the forthcoming book Models and Parameters for Environmental Radiological Assessments, which presents a unified compilation of models and parameters for assessing the impact on man of radioactive discharges, both routine and accidental, into the environment. Models presented in this book include those developed for the prediction of atmospheric and hydrologic transport and deposition, for terrestrial and aquatic food-chain bioaccumulation, and for internal and external dosimetry. Summaries are presented for each of the transport and dosimetry areas previously for each of the transport and dosimetry areas previously mentioned, and details are available in the literature cited. A chapter of example problems illustrates many of the methodologies presented throughout the text. Models and parameters presented are based on the results of extensive literature reviews and evaluations performed primarily by the staff of the Health and Safety Research Division of Oak Ridge National Laboratory

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...

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...

Parameter Estimation of Nonlinear Models in Forestry.

OpenAIRE

Fekedulegn, Desta; Mac Siúrtáin, Máirtín Pádraig; Colbert, Jim J.

1999-01-01

Partial derivatives of the negative exponential, monomolecular, Mitcherlich, Gompertz, logistic, Chapman-Richards, von Bertalanffy, Weibull and the Richard’s nonlinear growth models are presented. The application of these partial derivatives in estimating the model parameters is illustrated. The parameters are estimated using the Marquardt iterative method of nonlinear regression relating top height to age of Norway spruce (Picea abies L.) from the Bowmont Norway Spruce Thinnin...

Angle and Spin Resolved Auger Emission Theory and Applications to Atoms and Molecules

CERN Document Server

Lohmann, Bernd

2009-01-01

The Auger effect must be interpreted as the radiationless counterpart of photoionization and is usually described within a two-step model. Angle and spin resolved Auger emission physics deals with the theoretical and numerical description, analysis and interpretation of such types of experiments on free atoms and molecules. This monograph derives the general theory applying the density matrix formalism and, in terms of irreducible tensorial sets, so called state multipoles and order parameters, for parameterizing the atomic and molecular systems, respectively. Propensity rules and non-linear dependencies between the angular distribution and spin polarization parameters are included in the discussion. The numerical approaches utilizing relativistic distorted wave (RDWA), multiconfigurational Dirac-Fock (MCDF), and Greens operator methods are described. These methods are discussed and applied to theoretical predictions, numerical results and experimental data for a variety of atomic systems, especially the rare...

Learning about physical parameters: the importance of model discrepancy

International Nuclear Information System (INIS)

Brynjarsdóttir, Jenný; O'Hagan, Anthony

2014-01-01

Science-based simulation models are widely used to predict the behavior of complex physical systems. It is also common to use observations of the physical system to solve the inverse problem, that is, to learn about the values of parameters within the model, a process which is often called calibration. The main goal of calibration is usually to improve the predictive performance of the simulator but the values of the parameters in the model may also be of intrinsic scientific interest in their own right. In order to make appropriate use of observations of the physical system it is important to recognize model discrepancy, the difference between reality and the simulator output. We illustrate through a simple example that an analysis that does not account for model discrepancy may lead to biased and over-confident parameter estimates and predictions. The challenge with incorporating model discrepancy in statistical inverse problems is being confounded with calibration parameters, which will only be resolved with meaningful priors. For our simple example, we model the model-discrepancy via a Gaussian process and demonstrate that through accounting for model discrepancy our prediction within the range of data is correct. However, only with realistic priors on the model discrepancy do we uncover the true parameter values. Through theoretical arguments we show that these findings are typical of the general problem of learning about physical parameters and the underlying physical system using science-based mechanistic models. (paper)

Integral Parameters of the Thermal Neutron Scattering Law

Energy Technology Data Exchange (ETDEWEB)

Purohit, S N

1964-09-15

Integral parameters of the thermal neutron scattering law - the thermalization binding parameter (M{sub 2}), the Placzek's moments of the generalized frequency spectrum of dynamical modes and the energy transfer moments of the scattering law - are theoretically discussed. A detailed study of the variation of M{sub 2}, the thermalization time constant and the effective temperature of the vibrating atoms, with the relative weight between intra-molecular vibrations and hindered rotations for H{sub 2}O, is presented. Theoretical results for different scattering models of H{sub 2}O are compared with the measurements of integral experiments. A set of integral parameters for D{sub 2}O, using Butler's model, have been obtained. Importance of the structure of hindered rotations of H{sub 2}O and D{sub 2}O in the study of integral parameters has also been discussed.

Wind Farm Decentralized Dynamic Modeling With Parameters

DEFF Research Database (Denmark)

Soltani, Mohsen; Shakeri, Sayyed Mojtaba; Grunnet, Jacob Deleuran

2010-01-01

Development of dynamic wind flow models for wind farms is part of the research in European research FP7 project AEOLUS. The objective of this report is to provide decentralized dynamic wind flow models with parameters. The report presents a structure for decentralized flow models with inputs from...... local models. The results of this report are especially useful, but not limited, to design a decentralized wind farm controller, since in centralized controller design one can also use the model and update it in a central computing node.......Development of dynamic wind flow models for wind farms is part of the research in European research FP7 project AEOLUS. The objective of this report is to provide decentralized dynamic wind flow models with parameters. The report presents a structure for decentralized flow models with inputs from...

Optimizing incomplete sample designs for item response model parameters

NARCIS (Netherlands)

van der Linden, Willem J.

Several models for optimizing incomplete sample designs with respect to information on the item parameters are presented. The following cases are considered: (1) known ability parameters; (2) unknown ability parameters; (3) item sets with multiple ability scales; and (4) response models with

Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

Energy Technology Data Exchange (ETDEWEB)

Marbach, Johannes

2012-09-20

In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

Quantum-kinetic modeling of electron release in low-energy surface collisions of atoms and molecules

International Nuclear Information System (INIS)

Marbach, Johannes

2012-01-01

In this work we present a theoretical description of electron release in the collision of atomic and molecular projectiles with metallic and especially dielectric surfaces. The associated electron yield, the secondary electron emission coefficient, is an important input parameter for numerical simulations of dielectric barrier discharges and other bounded low-temperature gas discharges. The available reference data for emission coefficients is, however, very sparse and often uncertain, especially for molecular projectiles. With the present work we aim to contribute to the filling of these gaps by providing a flexible and easy-to-use model that allows for a convenient calculation of the emission coefficient and related quantities for a wide range of projectile-surface systems and the most dominant reaction channels.

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

Environmental Transport Input Parameters for the Biosphere Model

International Nuclear Information System (INIS)

M. Wasiolek

2004-01-01

This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), a biosphere model supporting the total system performance assessment for the license application (TSPA-LA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA-LA, as identified in the ''Technical Work Plan for Biosphere Modeling and Expert Support'' (BSC 2004 [DIRS 169573]) (TWP). This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA). This report is one of the five reports that develop input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the conceptual model and the mathematical model. The input parameter reports, shown to the right of the Biosphere Model Report in Figure 1-1, contain detailed description of the model input parameters. The output of this report is used as direct input in the ''Nominal Performance Biosphere Dose Conversion Factor Analysis'' and in the ''Disruptive Event Biosphere Dose Conversion Factor Analysis'' that calculate the values of biosphere dose conversion factors (BDCFs) for the groundwater and volcanic ash exposure scenarios, respectively. The purpose of this analysis was to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or in volcanic ash). The analysis was performed in accordance with the TWP (BSC 2004 [DIRS 169573])

Environmental Transport Input Parameters for the Biosphere Model

Energy Technology Data Exchange (ETDEWEB)

M. Wasiolek

2004-09-10

This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), a biosphere model supporting the total system performance assessment for the license application (TSPA-LA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA-LA, as identified in the ''Technical Work Plan for Biosphere Modeling and Expert Support'' (BSC 2004 [DIRS 169573]) (TWP). This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA). This report is one of the five reports that develop input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the conceptual model and the mathematical model. The input parameter reports, shown to the right of the Biosphere Model Report in Figure 1-1, contain detailed description of the model input parameters. The output of this report is used as direct input in the ''Nominal Performance Biosphere Dose Conversion Factor Analysis'' and in the ''Disruptive Event Biosphere Dose Conversion Factor Analysis'' that calculate the values of biosphere dose conversion factors (BDCFs) for the groundwater and volcanic ash exposure scenarios, respectively. The purpose of this analysis was to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or in volcanic ash). The analysis

Parameters and error of a theoretical model

International Nuclear Information System (INIS)

Moeller, P.; Nix, J.R.; Swiatecki, W.

1986-09-01

We propose a definition for the error of a theoretical model of the type whose parameters are determined from adjustment to experimental data. By applying a standard statistical method, the maximum-likelihoodlmethod, we derive expressions for both the parameters of the theoretical model and its error. We investigate the derived equations by solving them for simulated experimental and theoretical quantities generated by use of random number generators. 2 refs., 4 tabs

16. Hot dense plasma atomic processes

International Nuclear Information System (INIS)

Werner, Dappen; Totsuji, H.; Nishii, Y.

2002-01-01

This document gathers 13 articles whose common feature is to deal with atomic processes in hot plasmas. Density functional molecular dynamics method is applied to the hydrogen plasma in the domain of liquid metallic hydrogen. The effects of the density gradient are taken into account in both the electronic kinetic energy and the exchange energy and it is shown that they almost cancel with each other, extending the applicability of the Thomas-Fermi-Dirac approximation to the cases where the density gradient is not negligible. Another article reports about space and time resolved M-shell X-ray measurements of a laser-produced gas jet xenon plasma. Plasma parameters have been measured by ion acoustic and electron plasma waves Thomson scattering. Photo-ionization becomes a dominant atomic process when the density and the temperature of plasmas are relatively low and when the plasma is submitted to intense external radiation. It is shown that 2 plasmas which have a very different density but have the same ionization parameters, are found in a similar ionization state. Most radiation hydrodynamics codes use radiative opacity data from available libraries of atomic data. Several articles are focused on the determination of one group Rosseland and Planck mean analytical formulas for several single elements used in inertial fusion targets. In another paper the plasma density effect on population densities, effective ionization, recombination rate coefficients and on emission lines from carbon and Al ions in hot dense plasma, is studied. The last article is devoted to a new atomic model in plasmas that considers the occupation probability of the bound state and free state density in the presence of the plasma micro-field. (A.C.)

Application of multi-parameter chorus and plasmaspheric hiss wave models in radiation belt modeling

Science.gov (United States)

Aryan, H.; Kang, S. B.; Balikhin, M. A.; Fok, M. C. H.; Agapitov, O. V.; Komar, C. M.; Kanekal, S. G.; Nagai, T.; Sibeck, D. G.

2017-12-01

Numerical simulation studies of the Earth's radiation belts are important to understand the acceleration and loss of energetic electrons. The Comprehensive Inner Magnetosphere-Ionosphere (CIMI) model along with many other radiation belt models require inputs for pitch angle, energy, and cross diffusion of electrons, due to chorus and plasmaspheric hiss waves. These parameters are calculated using statistical wave distribution models of chorus and plasmaspheric hiss amplitudes. In this study we incorporate recently developed multi-parameter chorus and plasmaspheric hiss wave models based on geomagnetic index and solar wind parameters. We perform CIMI simulations for two geomagnetic storms and compare the flux enhancement of MeV electrons with data from the Van Allen Probes and Akebono satellites. We show that the relativistic electron fluxes calculated with multi-parameter wave models resembles the observations more accurately than the relativistic electron fluxes calculated with single-parameter wave models. This indicates that wave models based on a combination of geomagnetic index and solar wind parameters are more effective as inputs to radiation belt models.

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.

Modelling hydrodynamic parameters to predict flow assisted corrosion

International Nuclear Information System (INIS)

Poulson, B.; Greenwell, B.; Chexal, B.; Horowitz, J.

1992-01-01

During the past 15 years, flow assisted corrosion has been a worldwide problem in the power generating industry. The phenomena is complex and depends on environment, material composition, and hydrodynamic factors. Recently, modeling of flow assisted corrosion has become a subject of great importance. A key part of this effort is modeling the hydrodynamic aspects of this issue. This paper examines which hydrodynamic parameter should be used to correlate the occurrence and rate of flow assisted corrosion with physically meaningful parameters, discusses ways of measuring the relevant hydrodynamic parameter, and describes how the hydrodynamic data is incorporated into the predictive model

Test policy optimization for a complex system: an application for the differential model for equivalent parameters (DMEP)

International Nuclear Information System (INIS)

Vasseur, D.; Eid, M.

1996-01-01

One of EDF's current priorities is the optimisation of the preventive maintenance in all French nuclear power stations. This optimisation involves a rationalization of the choice of equipments to be maintained and maintenance tasks to be carried out, as well as a judicious choice of intervals between these tasks. This work is being carried out in cooperation between EDF and the CEA (Atomic Energy Commission), and suggests a procedure to provide assistance in optimising intervals between maintenance tasks respecting a global unavailability target. This work is based on the differential model for equivalent parameters (DMEP). (authors)

Two-dimensional atom localization via a coherence-controlled absorption spectrum in an N-tripod-type five-level atomic system

International Nuclear Information System (INIS)

Ding Chunling; Li Jiahua; Yang Xiaoxue; Zhan Zhiming; Liu Jibing

2011-01-01

A scheme of two-dimensional atom localization based on a coherence-controlled absorption spectrum in an N-tripod-type five-level system is proposed, in which the atom interacts with a weak probe field and three standing-wave fields. Position information of the atom can be achieved by measuring the probe absorption. It is found that the localization properties are significantly improved due to the interaction of dark resonances. It is also shown that the localization factors depend strongly on the system parameters that lead to such spatial structures of localization as chain-like, wave-like, '8'-like, spike-like, crater-like and heart-like patterns. By properly adjusting the system parameters, we can achieve a high-precision and high-resolution atom localization under certain conditions.

Production and transport chemistry of atomic fluorine in remote plasma source and cylindrical reaction chamber

International Nuclear Information System (INIS)

Gangoli, S P; Johnson, A D; Fridman, A A; Pearce, R V; Gutsol, A F; Dolgopolsky, A

2007-01-01

Increasingly, NF 3 -based plasmas are being used in semiconductor manufacturing to clean chemical vapour deposition (CVD) chambers. With advantages such as faster clean times, substantially lower emissions of gases having high global warming potentials, and reduced chamber damage, NF 3 plasmas are now favoured over fluorocarbon-based processes. Typically, a remote plasma source (RPS) is used to dissociate the NF 3 gas and produce atomic fluorine that etches the CVD residues from the chamber surfaces. However, it is important to efficiently transport F atoms from the plasma source into the process chamber. The current work is aimed at understanding and improving the key processes involved in the production and transport of atomic fluorine atoms. A zero-dimensional model of NF 3 dissociation and F production chemistry in the RPS is developed based on various known and derived plasma parameters. Additionally, a model describing the transport of atomic fluorine is proposed that includes both physical (diffusion, adsorption and desorption) and chemical processes (surface and three-body volume recombination). The kinetic model provides an understanding of the impact of chamber geometry, gas flow rates, pressure and temperature on fluorine recombination. The plasma-kinetic model is validated by comparing model predictions (percentage F atom density) with experimental results (etch rates)

WINKLER'S SINGLE-PARAMETER SUBGRADE MODEL FROM ...

African Journals Online (AJOL)

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Page 1 ... corresponding single-parameter Winkler model presented in this work. Keywords: Heterogeneous subgrade, Reissner's simplified continuum, Shear interaction, Simplified continuum, Winkler ... model in practical applications and its long time familiarity among practical engineers, its usage has endured to this date ...

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

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

Insight into model mechanisms through automatic parameter fitting: a new methodological framework for model development.

Science.gov (United States)

Tøndel, Kristin; Niederer, Steven A; Land, Sander; Smith, Nicolas P

2014-05-20

Striking a balance between the degree of model complexity and parameter identifiability, while still producing biologically feasible simulations using modelling is a major challenge in computational biology. While these two elements of model development are closely coupled, parameter fitting from measured data and analysis of model mechanisms have traditionally been performed separately and sequentially. This process produces potential mismatches between model and data complexities that can compromise the ability of computational frameworks to reveal mechanistic insights or predict new behaviour. In this study we address this issue by presenting a generic framework for combined model parameterisation, comparison of model alternatives and analysis of model mechanisms. The presented methodology is based on a combination of multivariate metamodelling (statistical approximation of the input-output relationships of deterministic models) and a systematic zooming into biologically feasible regions of the parameter space by iterative generation of new experimental designs and look-up of simulations in the proximity of the measured data. The parameter fitting pipeline includes an implicit sensitivity analysis and analysis of parameter identifiability, making it suitable for testing hypotheses for model reduction. Using this approach, under-constrained model parameters, as well as the coupling between parameters within the model are identified. The methodology is demonstrated by refitting the parameters of a published model of cardiac cellular mechanics using a combination of measured data and synthetic data from an alternative model of the same system. Using this approach, reduced models with simplified expressions for the tropomyosin/crossbridge kinetics were found by identification of model components that can be omitted without affecting the fit to the parameterising data. Our analysis revealed that model parameters could be constrained to a standard deviation of on

Modelling of intermittent microwave convective drying: parameter sensitivity

Directory of Open Access Journals (Sweden)

Zhang Zhijun

2017-06-01

Full Text Available The reliability of the predictions of a mathematical model is a prerequisite to its utilization. A multiphase porous media model of intermittent microwave convective drying is developed based on the literature. The model considers the liquid water, gas and solid matrix inside of food. The model is simulated by COMSOL software. Its sensitivity parameter is analysed by changing the parameter values by ±20%, with the exception of several parameters. The sensitivity analysis of the process of the microwave power level shows that each parameter: ambient temperature, effective gas diffusivity, and evaporation rate constant, has significant effects on the process. However, the surface mass, heat transfer coefficient, relative and intrinsic permeability of the gas, and capillary diffusivity of water do not have a considerable effect. The evaporation rate constant has minimal parameter sensitivity with a ±20% value change, until it is changed 10-fold. In all results, the temperature and vapour pressure curves show the same trends as the moisture content curve. However, the water saturation at the medium surface and in the centre show different results. Vapour transfer is the major mass transfer phenomenon that affects the drying process.

Determination of trace elements in atomic absorption spectrophotometry. Study of the atomic cloud and atom generator. Application to the measurement of physical quantities

International Nuclear Information System (INIS)

Hircq, Bernard.

1976-06-01

After the description of the absorption cell the principal parameters are studied: argon flow rate in the cell, atomization temperature, cell geometry etc. The technique is applied to the measurement of impurities in uranium after deposition on a carbon filament. The atomic concentration distribution and the dimensions of the cloud generated by a graphite filament are then studied along the axes parallel to the filament and as a function of the various experimental parameters. From the determination of the cloud elevation rate it is possible to calculate the absolute atomic concentration, which allows certain physical quantities to be evaluated: oscillator force, Lorentz Widening, diffusion coefficient... The size and penetration depth of the deposit are then determined with an ionic microprobe and the distribution with a Castaing microprobe. The chemical transformations undergone by the uranium matrix during the heat cycles are studied by the X-ray method [fr

Local atomic order in nanocrystalline Fe-based alloys obtained by mechanical alloying

International Nuclear Information System (INIS)

Jartych, E.

2003-01-01

Using the 57 Fe Moessbauer spectroscopy, a local atomic order in nanocrystalline alloys of iron with Al, Ni, W and Mo has been determined. Alloys were prepared by mechanical alloying method. Analysis of Moessbauer spectra was performed on the basis of the local environment model in terms of Warren-Cowley parameters. It was shown that impurity atoms are not randomly distributed in the volume of the first and the second co-ordination spheres of 57 Fe nuclei and they form clusters

Estimation of atomic interaction parameters by quantum measurements

DEFF Research Database (Denmark)

Kiilerich, Alexander Holm; Mølmer, Klaus

Quantum systems, ranging from atomic systems to field modes and mechanical devices are useful precision probes for a variety of physical properties and phenomena. Measurements by which we extract information about the evolution of single quantum systems yield random results and cause a back actio...... strategies, we address the Fisher information and the Cramér-Rao sensitivity bound. We investigate monitoring by photon counting, homodyne detection and frequent projective measurements respectively, and exemplify by Rabi frequency estimation in a driven two-level system....

Retrospective forecast of ETAS model with daily parameters estimate

Science.gov (United States)

Falcone, Giuseppe; Murru, Maura; Console, Rodolfo; Marzocchi, Warner; Zhuang, Jiancang

2016-04-01

We present a retrospective ETAS (Epidemic Type of Aftershock Sequence) model based on the daily updating of free parameters during the background, the learning and the test phase of a seismic sequence. The idea was born after the 2011 Tohoku-Oki earthquake. The CSEP (Collaboratory for the Study of Earthquake Predictability) Center in Japan provided an appropriate testing benchmark for the five 1-day submitted models. Of all the models, only one was able to successfully predict the number of events that really happened. This result was verified using both the real time and the revised catalogs. The main cause of the failure was in the underestimation of the forecasted events, due to model parameters maintained fixed during the test. Moreover, the absence in the learning catalog of an event similar to the magnitude of the mainshock (M9.0), which drastically changed the seismicity in the area, made the learning parameters not suitable to describe the real seismicity. As an example of this methodological development we show the evolution of the model parameters during the last two strong seismic sequences in Italy: the 2009 L'Aquila and the 2012 Reggio Emilia episodes. The achievement of the model with daily updated parameters is compared with that of same model where the parameters remain fixed during the test time.

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.

Parameter identification in multinomial processing tree models

NARCIS (Netherlands)

Schmittmann, V.D.; Dolan, C.V.; Raijmakers, M.E.J.; Batchelder, W.H.

2010-01-01

Multinomial processing tree models form a popular class of statistical models for categorical data that have applications in various areas of psychological research. As in all statistical models, establishing which parameters are identified is necessary for model inference and selection on the basis

Photoexcitation and ionization of hydrogen atom confined in Debye environment

International Nuclear Information System (INIS)

Lumb, S.; Lumb, S.; Nautiyal, V.

2015-01-01

The dynamics of a hydrogen atom confined in an impenetrable spherical box and under the effect of Debye screening, in the presence of intense short laser pulses of few femtosecond is studied in detail. The energy spectra and wave functions have been calculated using Bernstein polynomial (B-polynomial) method. Variation of transition probabilities for various transitions due to changes in Debye screening length, confinement radius as well as the parameters characterizing applied laser pulse is studied and explained. The results are found to be in good agreement with the results obtained by others. The photoexcitation and ionization of the atom strongly depend on confinement radius and screening parameter. For small confinement radii and for some values of screening parameter the atom is found to be ionized easily. The dynamics of the atom can be easily controlled by varying pulse parameters

Atomic dynamics with photon-dressed core states

International Nuclear Information System (INIS)

Robicheaux, F.

1993-01-01

This paper describes the atomic dynamics when a Rydberg atom is in a laser field which is resonant with a dipole-allowed core transition. The main approximation is to completely ignore the (short-range, direct) interaction of the outer electron with the resonant laser which is the same approximation used with great success in calculating the spectrum due to isolated core excitations (ICE). The atom autoionizes when the core absorbs a photon, because the electron can then inelastically scatter from the excited core state, gaining enough energy to escape the atom. Despite neglecting the direct interaction between the outermost electron and the laser, the laser profoundly affects the autoionization dynamics. This effect is incorporated through a frame transformation between the dressed and undressed core states which only utilizes the field free atomic scattering parameters. A two-color experiment is proposed which might be able to measure nonperturbative effects arising from the dressed core states. The usual ICE transition rate is obtained through a perturbative expansion. Generic effects are examined through a model problem. A calculation of the Mg spectrum when the driving laser is tuned to the 3s 1/2- 3p 1/2 or the 3s 1/2- 3p 3/2 transition is presented

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

Pursuit of the Kramers-Henneberger atom

Science.gov (United States)

Wei, Qi; Wang, Pingxiao; Kais, Sabre; Herschbach, Dudley

2017-09-01

Superstrong femtosecond pulsed lasers can profoundly alter electronic structure of atoms and molecules. The oscillating laser field drives one or more electrons almost free. When averaged over, the rapid oscillations combine with the static Coulomb potential to create an effective binding potential. The consequent array of bound states comprises the ;Kramers-Henneberger Atom;. Theorists have brought forth many properties of KH atoms, yet convincing experimental evidence is meager. We examine a remarkable experiment accelerating atoms (Eichmann et al., 2009). It offers tantalizing evidence for the KH atom, with prospects for firm confirmation by adjustment of laser parameters.

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

Chemical effects of alkali atoms on critical temperature in superconducting alkali-doped fullerides

Science.gov (United States)

Hetfleisch, F.; Gunnarsson, O.; Srama, R.; Han, J. E.; Stepper, M.; Roeser, H.-P.; Bohr, A.; Lopez, J. S.; Mashmool, M.; Roth, S.

2018-03-01

Alkali metal doped fullerides (A3C60) are superconductors with critical temperatures, Tc, extending up to 38 K. Tc is known to depend strongly on the lattice parameter a, which can be adjusted by physical or chemical pressure. In the latter case an alkali atom is replaced by a different sized one, which changes a. We have collected an extensive data base of experimental data for Tc from very early up to recent measurements. We disentangle alkali atom chemical effects on Tc, beyond the well-known consequences of changing a. It is found that Tc, for a fixed a, is typically increased as smaller alkali atoms are replaced by larger ones, except for very large a. Possible reasons for these results are discussed. Although smaller in size than the lattice parameter contribution, the chemical effect is not negligible and should be considered in future physical model developments.

Tip radius preservation for high resolution imaging in amplitude modulation atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

Ramos, Jorge R., E-mail: jorge.rr@cea.cu [Instituto de Ciencia de Materiales de Madrid, Sor Juana Inés de la Cruz 3, Canto Blanco, 28049 Madrid, España (Spain)

2014-07-28

The acquisition of high resolution images in atomic force microscopy (AFM) is correlated to the cantilever's tip shape, size, and imaging conditions. In this work, relative tip wear is quantified based on the evolution of a direct experimental observable in amplitude modulation atomic force microscopy, i.e., the critical amplitude. We further show that the scanning parameters required to guarantee a maximum compressive stress that is lower than the yield/fracture stress of the tip can be estimated via experimental observables. In both counts, the optimized parameters to acquire AFM images while preserving the tip are discussed. The results are validated experimentally by employing IgG antibodies as a model system.

Computation of electron-impact K-shell ionization cross sections of atoms

International Nuclear Information System (INIS)

Uddin, M.A.; Haque, A.K.F.; Billah, M. Masum; Basak, A.K.; Karim, K.R.; Saha, B.C.

2005-01-01

The total cross sections of electron impact single K-shell ionization of atomic targets, with a wide range of atomic numbers from Z=6-50, are evaluated in the energy range up to about 10 MeV employing the recently proposed modified version of the improved binary-encounter dipole (RQIBED) model [Uddin et al., Phys. Rev. A 70, 032706 (2004)], which incorporates the ionic and relativistic effects. The experimental cross sections for all targets are reproduced satisfactorily even in the relativistic energies using fixed generic values of the two parameters in the RQIBED model. The relativistic effect is found to be significant in all targets except for C, being profound in Ag and Sn

Optimal parameters for the FFA-Beddoes dynamic stall model

Energy Technology Data Exchange (ETDEWEB)

Bjoerck, A; Mert, M [FFA, The Aeronautical Research Institute of Sweden, Bromma (Sweden); Madsen, H A [Risoe National Lab., Roskilde (Denmark)

1999-03-01

Unsteady aerodynamic effects, like dynamic stall, must be considered in calculation of dynamic forces for wind turbines. Models incorporated in aero-elastic programs are of semi-empirical nature. Resulting aerodynamic forces therefore depend on values used for the semi-empiricial parameters. In this paper a study of finding appropriate parameters to use with the Beddoes-Leishman model is discussed. Minimisation of the `tracking error` between results from 2D wind tunnel tests and simulation with the model is used to find optimum values for the parameters. The resulting optimum parameters show a large variation from case to case. Using these different sets of optimum parameters in the calculation of blade vibrations, give rise to quite different predictions of aerodynamic damping which is discussed. (au)

Probing dark energy with atom interferometry

International Nuclear Information System (INIS)

Burrage, Clare; Copeland, Edmund J.; Hinds, E.A.

2015-01-01

Theories of dark energy require a screening mechanism to explain why the associated scalar fields do not mediate observable long range fifth forces. The archetype of this is the chameleon field. Here we show that individual atoms are too small to screen the chameleon field inside a large high-vacuum chamber, and therefore can detect the field with high sensitivity. We derive new limits on the chameleon parameters from existing experiments, and show that most of the remaining chameleon parameter space is readily accessible using atom interferometry

Probing dark energy with atom interferometry

Energy Technology Data Exchange (ETDEWEB)

Burrage, Clare; Copeland, Edmund J. [School of Physics and Astronomy, University of Nottingham, Nottingham, NG7 2RD (United Kingdom); Hinds, E.A., E-mail: Clare.Burrage@nottingham.ac.uk, E-mail: Edmund.Copeland@nottingham.ac.uk, E-mail: Ed.Hinds@imperial.ac.uk [Centre for Cold Matter, Blackett Laboratory, Imperial College London, Prince Consort Road, London, SW7 2AZ (United Kingdom)

2015-03-01

Theories of dark energy require a screening mechanism to explain why the associated scalar fields do not mediate observable long range fifth forces. The archetype of this is the chameleon field. Here we show that individual atoms are too small to screen the chameleon field inside a large high-vacuum chamber, and therefore can detect the field with high sensitivity. We derive new limits on the chameleon parameters from existing experiments, and show that most of the remaining chameleon parameter space is readily accessible using atom interferometry.

Two-dimensional atom localization via a coherence-controlled absorption spectrum in an N-tripod-type five-level atomic system

Energy Technology Data Exchange (ETDEWEB)

Ding Chunling; Li Jiahua; Yang Xiaoxue [Wuhan National Laboratory for Optoelectronics and School of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China); Zhan Zhiming [School of Physics and Information Engineering, Jianghan University, Wuhan 430056 (China); Liu Jibing, E-mail: clding2006@126.com, E-mail: huajia_li@163.com [Department of Physics, Hubei Normal University, Huangshi 435002 (China)

2011-07-28

A scheme of two-dimensional atom localization based on a coherence-controlled absorption spectrum in an N-tripod-type five-level system is proposed, in which the atom interacts with a weak probe field and three standing-wave fields. Position information of the atom can be achieved by measuring the probe absorption. It is found that the localization properties are significantly improved due to the interaction of dark resonances. It is also shown that the localization factors depend strongly on the system parameters that lead to such spatial structures of localization as chain-like, wave-like, '8'-like, spike-like, crater-like and heart-like patterns. By properly adjusting the system parameters, we can achieve a high-precision and high-resolution atom localization under certain conditions.

Cold-atom gravimetry with a Bose-Einstein condensate

International Nuclear Information System (INIS)

Debs, J. E.; Altin, P. A.; Barter, T. H.; Doering, D.; Dennis, G. R.; McDonald, G.; Close, J. D.; Robins, N. P.; Anderson, R. P.

2011-01-01

We present a cold-atom gravimeter operating with a sample of Bose-condensed 87 Rb atoms. Using a Mach-Zehnder configuration with the two arms separated by a two-photon Bragg transition, we observe interference fringes with a visibility of (83±6)% at T=3 ms. We exploit large momentum transfer (LMT) beam splitting to increase the enclosed space-time area of the interferometer using higher-order Bragg transitions and Bloch oscillations. We also compare fringes from condensed and thermal sources and observe a reduced visibility of (58±4)% for the thermal source. We suspect the loss in visibility is caused partly by wave-front aberrations, to which the thermal source is more susceptible due to its larger transverse momentum spread. Finally, we discuss briefly the potential advantages of using a coherent atomic source for LMT, and we present a simple mean-field model to demonstrate that with currently available experimental parameters, interaction-induced dephasing will not limit the sensitivity of inertial measurements using freely falling, coherent atomic sources.

Calculation of high rydberg levels of atom Zn with the WBEPM theory

International Nuclear Information System (INIS)

Zheng, Nengwu; Li, Zhengquan; Fan, Jing; Ma, Dongxia; Zhou, Tao

2002-01-01

Within the weakest bound electron potential model theory, we treat the many-valance electron system of atom Zn single electron and use the extended martin's expression to determine parameters. The results are satisfying with deviations no more than 1cm -1 compared with the experimental values. (author)

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

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.

Lumped-parameters equivalent circuit for condenser microphones modeling.

Science.gov (United States)

Esteves, Josué; Rufer, Libor; Ekeom, Didace; Basrour, Skandar

2017-10-01

This work presents a lumped parameters equivalent model of condenser microphone based on analogies between acoustic, mechanical, fluidic, and electrical domains. Parameters of the model were determined mainly through analytical relations and/or finite element method (FEM) simulations. Special attention was paid to the air gap modeling and to the use of proper boundary condition. Corresponding lumped-parameters were obtained as results of FEM simulations. Because of its simplicity, the model allows a fast simulation and is readily usable for microphone design. This work shows the validation of the equivalent circuit on three real cases of capacitive microphones, including both traditional and Micro-Electro-Mechanical Systems structures. In all cases, it has been demonstrated that the sensitivity and other related data obtained from the equivalent circuit are in very good agreement with available measurement data.

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)

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.

Analysis of Modeling Parameters on Threaded Screws.

Energy Technology Data Exchange (ETDEWEB)

Vigil, Miquela S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Brake, Matthew Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Vangoethem, Douglas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-06-01

Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

Parameter Estimates in Differential Equation Models for Chemical Kinetics

Science.gov (United States)

Winkel, Brian

2011-01-01

We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

Simultaneous inference for model averaging of derived parameters

DEFF Research Database (Denmark)

Jensen, Signe Marie; Ritz, Christian

2015-01-01

Model averaging is a useful approach for capturing uncertainty due to model selection. Currently, this uncertainty is often quantified by means of approximations that do not easily extend to simultaneous inference. Moreover, in practice there is a need for both model averaging and simultaneous...... inference for derived parameters calculated in an after-fitting step. We propose a method for obtaining asymptotically correct standard errors for one or several model-averaged estimates of derived parameters and for obtaining simultaneous confidence intervals that asymptotically control the family...

Parameter identification in the logistic STAR model

DEFF Research Database (Denmark)

Ekner, Line Elvstrøm; Nejstgaard, Emil

We propose a new and simple parametrization of the so-called speed of transition parameter of the logistic smooth transition autoregressive (LSTAR) model. The new parametrization highlights that a consequence of the well-known identification problem of the speed of transition parameter is that th...

Regionalization of SWAT Model Parameters for Use in Ungauged Watersheds

Directory of Open Access Journals (Sweden)

Indrajeet Chaubey

2010-11-01

Full Text Available There has been a steady shift towards modeling and model-based approaches as primary methods of assessing watershed response to hydrologic inputs and land management, and of quantifying watershed-wide best management practice (BMP effectiveness. Watershed models often require some degree of calibration and validation to achieve adequate watershed and therefore BMP representation. This is, however, only possible for gauged watersheds. There are many watersheds for which there are very little or no monitoring data available, thus the question as to whether it would be possible to extend and/or generalize model parameters obtained through calibration of gauged watersheds to ungauged watersheds within the same region. This study explored the possibility of developing regionalized model parameter sets for use in ungauged watersheds. The study evaluated two regionalization methods: global averaging, and regression-based parameters, on the SWAT model using data from priority watersheds in Arkansas. Resulting parameters were tested and model performance determined on three gauged watersheds. Nash-Sutcliffe efficiencies (NS for stream flow obtained using regression-based parameters (0.53–0.83 compared well with corresponding values obtained through model calibration (0.45–0.90. Model performance obtained using global averaged parameter values was also generally acceptable (0.4 ≤ NS ≤ 0.75. Results from this study indicate that regionalized parameter sets for the SWAT model can be obtained and used for making satisfactory hydrologic response predictions in ungauged watersheds.

Soil-related Input Parameters for the Biosphere Model

International Nuclear Information System (INIS)

A. J. Smith

2003-01-01

This analysis is one of the technical reports containing documentation of the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN), a biosphere model supporting the Total System Performance Assessment (TSPA) for the geologic repository at Yucca Mountain. The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for the Yucca Mountain repository. A graphical representation of the documentation hierarchy for the ERMYN biosphere model is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (BSC 2003 [163602]). It should be noted that some documents identified in Figure 1-1 may be under development at the time this report is issued and therefore not available. This figure is included to provide an understanding of how this analysis report contributes to biosphere modeling in support of the license application, and is not intended to imply that access to the listed documents is required to understand the contents of this report. This report, ''Soil Related Input Parameters for the Biosphere Model'', is one of the five analysis reports that develop input parameters for use in the ERMYN model. This report is the source documentation for the six biosphere parameters identified in Table 1-1. ''The Biosphere Model Report'' (BSC 2003 [160699]) describes in detail the conceptual model as well as the mathematical model and its input parameters. The purpose of this analysis was to develop the biosphere model parameters needed to evaluate doses from pathways associated with the accumulation and depletion of radionuclides in the soil. These parameters support the calculation of radionuclide concentrations in soil from on-going irrigation and ash

Dissipation induced asymmetric steering of distant atomic ensembles

Science.gov (United States)

Cheng, Guangling; Tan, Huatang; Chen, Aixi

2018-04-01

The asymmetric steering effects of separated atomic ensembles denoted by the effective bosonic modes have been explored by the means of quantum reservoir engineering in the setting of the cascaded cavities, in each of which an atomic ensemble is involved. It is shown that the steady-state asymmetric steering of the mesoscopic objects is unconditionally achieved via the dissipation of the cavities, by which the nonlocal interaction occurs between two atomic ensembles, and the direction of steering could be easily controlled through variation of certain tunable system parameters. One advantage of the present scheme is that it could be rather robust against parameter fluctuations, and does not require the accurate control of evolution time and the original state of the system. Furthermore, the double-channel Raman transitions between the long-lived atomic ground states are used and the atomic ensembles act as the quantum network nodes, which makes our scheme insensitive to the collective spontaneous emission of atoms.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

Science.gov (United States)

Chodkiewicz, Michał L; Migacz, Szymon; Rudnicki, Witold; Makal, Anna; Kalinowski, Jarosław A; Moriarty, Nigel W; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Adams, Paul D; Dominiak, Paulina Maria

2018-02-01

It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB , 'densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi-core processors and graphics processing units (using CUDA), the library features calculation of X-ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open-source C++ library that can be embedded in both academic and commercial tools for X-ray structure refinement.

Inhalation Exposure Input Parameters for the Biosphere Model

Energy Technology Data Exchange (ETDEWEB)

K. Rautenstrauch

2004-09-10

This analysis is one of 10 reports that support the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN) biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes in detail the conceptual model as well as the mathematical model and its input parameters. This report documents development of input parameters for the biosphere model that are related to atmospheric mass loading and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for a Yucca Mountain repository. Inhalation Exposure Input Parameters for the Biosphere Model is one of five reports that develop input parameters for the biosphere model. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the Technical Work Plan for Biosphere Modeling and Expert Support (BSC 2004 [DIRS 169573]). This analysis report defines and justifies values of mass loading for the biosphere model. Mass loading is the total mass concentration of resuspended particles (e.g., dust, ash) in a volume of air. Mass loading values are used in the air submodel of ERMYN to calculate concentrations of radionuclides in air inhaled by a receptor and concentrations in air surrounding crops. Concentrations in air to which the receptor is exposed are then used in the inhalation submodel to calculate the dose contribution to the receptor from inhalation of contaminated airborne particles. Concentrations in air surrounding plants are used in the plant submodel to calculate the concentrations of radionuclides in foodstuffs contributed from uptake by foliar interception.

Inhalation Exposure Input Parameters for the Biosphere Model

International Nuclear Information System (INIS)

K. Rautenstrauch

2004-01-01

This analysis is one of 10 reports that support the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN) biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes in detail the conceptual model as well as the mathematical model and its input parameters. This report documents development of input parameters for the biosphere model that are related to atmospheric mass loading and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for a Yucca Mountain repository. Inhalation Exposure Input Parameters for the Biosphere Model is one of five reports that develop input parameters for the biosphere model. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the Technical Work Plan for Biosphere Modeling and Expert Support (BSC 2004 [DIRS 169573]). This analysis report defines and justifies values of mass loading for the biosphere model. Mass loading is the total mass concentration of resuspended particles (e.g., dust, ash) in a volume of air. Mass loading values are used in the air submodel of ERMYN to calculate concentrations of radionuclides in air inhaled by a receptor and concentrations in air surrounding crops. Concentrations in air to which the receptor is exposed are then used in the inhalation submodel to calculate the dose contribution to the receptor from inhalation of contaminated airborne particles. Concentrations in air surrounding plants are used in the plant submodel to calculate the concentrations of radionuclides in foodstuffs contributed from uptake by foliar interception

Modeling and Parameter Estimation of a Small Wind Generation System

Directory of Open Access Journals (Sweden)

Carlos A. Ramírez Gómez

2013-11-01

Full Text Available The modeling and parameter estimation of a small wind generation system is presented in this paper. The system consists of a wind turbine, a permanent magnet synchronous generator, a three phase rectifier, and a direct current load. In order to estimate the parameters wind speed data are registered in a weather station located in the Fraternidad Campus at ITM. Wind speed data were applied to a reference model programed with PSIM software. From that simulation, variables were registered to estimate the parameters. The wind generation system model together with the estimated parameters is an excellent representation of the detailed model, but the estimated model offers a higher flexibility than the programed model in PSIM software.

Improving weather predictability by including land-surface model parameter uncertainty

Science.gov (United States)

Orth, Rene; Dutra, Emanuel; Pappenberger, Florian

2016-04-01

The land surface forms an important component of Earth system models and interacts nonlinearly with other parts such as ocean and atmosphere. To capture the complex and heterogenous hydrology of the land surface, land surface models include a large number of parameters impacting the coupling to other components of the Earth system model. Focusing on ECMWF's land-surface model HTESSEL we present in this study a comprehensive parameter sensitivity evaluation using multiple observational datasets in Europe. We select 6 poorly constrained effective parameters (surface runoff effective depth, skin conductivity, minimum stomatal resistance, maximum interception, soil moisture stress function shape, total soil depth) and explore their sensitivity to model outputs such as soil moisture, evapotranspiration and runoff using uncoupled simulations and coupled seasonal forecasts. Additionally we investigate the possibility to construct ensembles from the multiple land surface parameters. In the uncoupled runs we find that minimum stomatal resistance and total soil depth have the most influence on model performance. Forecast skill scores are moreover sensitive to the same parameters as HTESSEL performance in the uncoupled analysis. We demonstrate the robustness of our findings by comparing multiple best performing parameter sets and multiple randomly chosen parameter sets. We find better temperature and precipitation forecast skill with the best-performing parameter perturbations demonstrating representativeness of model performance across uncoupled (and hence less computationally demanding) and coupled settings. Finally, we construct ensemble forecasts from ensemble members derived with different best-performing parameterizations of HTESSEL. This incorporation of parameter uncertainty in the ensemble generation yields an increase in forecast skill, even beyond the skill of the default system. Orth, R., E. Dutra, and F. Pappenberger, 2016: Improving weather predictability by

Parameters-related uncertainty in modeling sugar cane yield with an agro-Land Surface Model

Science.gov (United States)

Valade, A.; Ciais, P.; Vuichard, N.; Viovy, N.; Ruget, F.; Gabrielle, B.

2012-12-01

Agro-Land Surface Models (agro-LSM) have been developed from the coupling of specific crop models and large-scale generic vegetation models. They aim at accounting for the spatial distribution and variability of energy, water and carbon fluxes within soil-vegetation-atmosphere continuum with a particular emphasis on how crop phenology and agricultural management practice influence the turbulent fluxes exchanged with the atmosphere, and the underlying water and carbon pools. A part of the uncertainty in these models is related to the many parameters included in the models' equations. In this study, we quantify the parameter-based uncertainty in the simulation of sugar cane biomass production with the agro-LSM ORCHIDEE-STICS on a multi-regional approach with data from sites in Australia, La Reunion and Brazil. First, the main source of uncertainty for the output variables NPP, GPP, and sensible heat flux (SH) is determined through a screening of the main parameters of the model on a multi-site basis leading to the selection of a subset of most sensitive parameters causing most of the uncertainty. In a second step, a sensitivity analysis is carried out on the parameters selected from the screening analysis at a regional scale. For this, a Monte-Carlo sampling method associated with the calculation of Partial Ranked Correlation Coefficients is used. First, we quantify the sensitivity of the output variables to individual input parameters on a regional scale for two regions of intensive sugar cane cultivation in Australia and Brazil. Then, we quantify the overall uncertainty in the simulation's outputs propagated from the uncertainty in the input parameters. Seven parameters are identified by the screening procedure as driving most of the uncertainty in the agro-LSM ORCHIDEE-STICS model output at all sites. These parameters control photosynthesis (optimal temperature of photosynthesis, optimal carboxylation rate), radiation interception (extinction coefficient), root

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

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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.

Simulation of multi-atomic interactions in H-O-W system with the MD code CADAC

Energy Technology Data Exchange (ETDEWEB)

Landman, I.S. [Forschungszentrum Karlsruhe, Institute for Pulsed Power and Microwave Technology, P.O. Box 3640, 76021 Karlsruhe (Germany)]. E-mail: igor.landman@ihm.fzk.de

2005-11-15

For future tokamak reactors, chemical erosion of tungsten armour surfaces under impact of hot deuterium-tritium plasma that contains impurities, for instance oxygen, is an important issue. Oxygen can form volatile molecular complexes O {sub x}W {sub y} at the surface, and the retained H-atoms form the volatile complexes H {sub x}O {sub y}, which mitigates the erosion (H states for hydrogen isotopes). The plasma impact can substantially destroy the complexes. To describe this H-O-W system, the molecular dynamics (MD) code CADAC was earlier developed using only pair-atomic interactions. Now CADAC is extended for multi-body forces to simulate molecular organization of atoms near the tungsten surface. The approach uses the Abell's model of empirical bond-order potentials in addition combined, for the first time, with a valence concept. CADAC simulates chemical features using atomic valences and the Morse potentials. The new model is introduced and model parameters are estimated.

Simulation of multi-atomic interactions in H-O-W system with the MD code CADAC

International Nuclear Information System (INIS)

Landman, I.S.

2005-01-01

For future tokamak reactors, chemical erosion of tungsten armour surfaces under impact of hot deuterium-tritium plasma that contains impurities, for instance oxygen, is an important issue. Oxygen can form volatile molecular complexes O x W y at the surface, and the retained H-atoms form the volatile complexes H x O y , which mitigates the erosion (H states for hydrogen isotopes). The plasma impact can substantially destroy the complexes. To describe this H-O-W system, the molecular dynamics (MD) code CADAC was earlier developed using only pair-atomic interactions. Now CADAC is extended for multi-body forces to simulate molecular organization of atoms near the tungsten surface. The approach uses the Abell's model of empirical bond-order potentials in addition combined, for the first time, with a valence concept. CADAC simulates chemical features using atomic valences and the Morse potentials. The new model is introduced and model parameters are estimated

Laser trapping of 21Na atoms

International Nuclear Information System (INIS)

Lu, Zheng-Tian.

1994-09-01

This thesis describes an experiment in which about four thousand radioactive 21 Na (t l/2 = 22 sec) atoms were trapped in a magneto-optical trap with laser beams. Trapped 21 Na atoms can be used as a beta source in a precision measurement of the beta-asymmetry parameter of the decay of 21 Na → 21 Ne + Β + + v e , which is a promising way to search for an anomalous right-handed current coupling in charged weak interactions. Although the number o trapped atoms that we have achieved is still about two orders of magnitude lower than what is needed to conduct a measurement of the beta-asymmetry parameter at 1% of precision level, the result of this experiment proved the feasibility of trapping short-lived radioactive atoms. In this experiment, 21 Na atoms were produced by bombarding 24 Mg with protons of 25 MeV at the 88 in. Cyclotron of Lawrence Berkeley Laboratory. A few recently developed techniques of laser manipulation of neutral atoms were applied in this experiment. The 21 Na atoms emerging from a heated oven were first transversely cooled. As a result, the on-axis atomic beam intensity was increased by a factor of 16. The atoms in the beam were then slowed down from thermal speed by applying Zeeman-tuned slowing technique, and subsequently loaded into a magneto-optical trap at the end of the slowing path. The last two chapters of this thesis present two studies on the magneto-optical trap of sodium atoms. In particular, the mechanisms of magneto-optical traps at various laser frequencies and the collisional loss mechanisms of these traps were examined

Hybrid artificial bee colony algorithm for parameter optimization of five-parameter bidirectional reflectance distribution function model.

Science.gov (United States)

Wang, Qianqian; Zhao, Jing; Gong, Yong; Hao, Qun; Peng, Zhong

2017-11-20

A hybrid artificial bee colony (ABC) algorithm inspired by the best-so-far solution and bacterial chemotaxis was introduced to optimize the parameters of the five-parameter bidirectional reflectance distribution function (BRDF) model. To verify the performance of the hybrid ABC algorithm, we measured BRDF of three kinds of samples and simulated the undetermined parameters of the five-parameter BRDF model using the hybrid ABC algorithm and the genetic algorithm, respectively. The experimental results demonstrate that the hybrid ABC algorithm outperforms the genetic algorithm in convergence speed, accuracy, and time efficiency under the same conditions.

SPOTting Model Parameters Using a Ready-Made Python Package.

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Tobias Houska

Full Text Available The choice for specific parameter estimation methods is often more dependent on its availability than its performance. We developed SPOTPY (Statistical Parameter Optimization Tool, an open source python package containing a comprehensive set of methods typically used to calibrate, analyze and optimize parameters for a wide range of ecological models. SPOTPY currently contains eight widely used algorithms, 11 objective functions, and can sample from eight parameter distributions. SPOTPY has a model-independent structure and can be run in parallel from the workstation to large computation clusters using the Message Passing Interface (MPI. We tested SPOTPY in five different case studies to parameterize the Rosenbrock, Griewank and Ackley functions, a one-dimensional physically based soil moisture routine, where we searched for parameters of the van Genuchten-Mualem function and a calibration of a biogeochemistry model with different objective functions. The case studies reveal that the implemented SPOTPY methods can be used for any model with just a minimal amount of code for maximal power of parameter optimization. They further show the benefit of having one package at hand that includes number of well performing parameter search methods, since not every case study can be solved sufficiently with every algorithm or every objective function.

Hydrological model parameter dimensionality is a weak measure of prediction uncertainty

Science.gov (United States)

Pande, S.; Arkesteijn, L.; Savenije, H.; Bastidas, L. A.

2015-04-01

This paper shows that instability of hydrological system representation in response to different pieces of information and associated prediction uncertainty is a function of model complexity. After demonstrating the connection between unstable model representation and model complexity, complexity is analyzed in a step by step manner. This is done measuring differences between simulations of a model under different realizations of input forcings. Algorithms are then suggested to estimate model complexity. Model complexities of the two model structures, SAC-SMA (Sacramento Soil Moisture Accounting) and its simplified version SIXPAR (Six Parameter Model), are computed on resampled input data sets from basins that span across the continental US. The model complexities for SIXPAR are estimated for various parameter ranges. It is shown that complexity of SIXPAR increases with lower storage capacity and/or higher recession coefficients. Thus it is argued that a conceptually simple model structure, such as SIXPAR, can be more complex than an intuitively more complex model structure, such as SAC-SMA for certain parameter ranges. We therefore contend that magnitudes of feasible model parameters influence the complexity of the model selection problem just as parameter dimensionality (number of parameters) does and that parameter dimensionality is an incomplete indicator of stability of hydrological model selection and prediction problems.

Parameter identification and global sensitivity analysis of Xin'anjiang model using meta-modeling approach

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Xiao-meng Song

2013-01-01

Full Text Available Parameter identification, model calibration, and uncertainty quantification are important steps in the model-building process, and are necessary for obtaining credible results and valuable information. Sensitivity analysis of hydrological model is a key step in model uncertainty quantification, which can identify the dominant parameters, reduce the model calibration uncertainty, and enhance the model optimization efficiency. There are, however, some shortcomings in classical approaches, including the long duration of time and high computation cost required to quantitatively assess the sensitivity of a multiple-parameter hydrological model. For this reason, a two-step statistical evaluation framework using global techniques is presented. It is based on (1 a screening method (Morris for qualitative ranking of parameters, and (2 a variance-based method integrated with a meta-model for quantitative sensitivity analysis, i.e., the Sobol method integrated with the response surface model (RSMSobol. First, the Morris screening method was used to qualitatively identify the parameters' sensitivity, and then ten parameters were selected to quantify the sensitivity indices. Subsequently, the RSMSobol method was used to quantify the sensitivity, i.e., the first-order and total sensitivity indices based on the response surface model (RSM were calculated. The RSMSobol method can not only quantify the sensitivity, but also reduce the computational cost, with good accuracy compared to the classical approaches. This approach will be effective and reliable in the global sensitivity analysis of a complex large-scale distributed hydrological model.

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.

Updating parameters of the chicken processing line model

DEFF Research Database (Denmark)

Kurowicka, Dorota; Nauta, Maarten; Jozwiak, Katarzyna

2010-01-01

A mathematical model of chicken processing that quantitatively describes the transmission of Campylobacter on chicken carcasses from slaughter to chicken meat product has been developed in Nauta et al. (2005). This model was quantified with expert judgment. Recent availability of data allows...... updating parameters of the model to better describe processes observed in slaughterhouses. We propose Bayesian updating as a suitable technique to update expert judgment with microbiological data. Berrang and Dickens’s data are used to demonstrate performance of this method in updating parameters...... of the chicken processing line model....

Quantum parameter estimation in the Unruh–DeWitt detector model

Energy Technology Data Exchange (ETDEWEB)

Hao, Xiang, E-mail: xhao@phas.ubc.ca [School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215011 (China); Pacific Institute of Theoretical Physics, Department of Physics and Astronomy, University of British Columbia, 6224 Agriculture Rd., Vancouver B.C., Canada V6T 1Z1 (Canada); Wu, Yinzhong [School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, Jiangsu 215011 (China)

2016-09-15

Relativistic effects on the precision of quantum metrology for particle detectors, such as two-level atoms are studied. The quantum Fisher information is used to estimate the phase sensitivity of atoms in non-inertial motions or in gravitational fields. The Unruh–DeWitt model is applicable to the investigation of the dynamics of a uniformly accelerated atom weakly coupled to a massless scalar vacuum field. When a measuring device is in the same relativistic motion as the atom, the dynamical behavior of quantum Fisher information as a function of Rindler proper time is obtained. It is found out that monotonic decrease in phase sensitivity is characteristic of dynamics of relativistic quantum estimation. The origin of the decay of quantum Fisher information is the thermal bath that the accelerated detector finds itself in due to the Unruh effect. To improve relativistic quantum metrology, we reasonably take into account two reflecting plane boundaries perpendicular to each other. The presence of the reflecting boundary can shield the detector from the thermal bath in some sense.

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

Seasonal and spatial variation in broadleaf forest model parameters

Science.gov (United States)

Groenendijk, M.; van der Molen, M. K.; Dolman, A. J.

2009-04-01

Process based, coupled ecosystem carbon, energy and water cycle models are used with the ultimate goal to project the effect of future climate change on the terrestrial carbon cycle. A typical dilemma in such exercises is how much detail the model must be given to describe the observations reasonably realistic while also be general. We use a simple vegetation model (5PM) with five model parameters to study the variability of the parameters. These parameters are derived from the observed carbon and water fluxes from the FLUXNET database. For 15 broadleaf forests the model parameters were derived for different time resolutions. It appears that in general for all forests, the correlation coefficient between observed and simulated carbon and water fluxes improves with a higher parameter time resolution. The quality of the simulations is thus always better when a higher time resolution is used. These results show that annual parameters are not capable of properly describing weather effects on ecosystem fluxes, and that two day time resolution yields the best results. A first indication of the climate constraints can be found by the seasonal variation of the covariance between Jm, which describes the maximum electron transport for photosynthesis, and climate variables. A general seasonality we found is that during winter the covariance with all climate variables is zero. Jm increases rapidly after initial spring warming, resulting in a large covariance with air temperature and global radiation. During summer Jm is less variable, but co-varies negatively with air temperature and vapour pressure deficit and positively with soil water content. A temperature response appears during spring and autumn for broadleaf forests. This shows that an annual model parameter cannot be representative for the entire year. And relations with mean annual temperature are not possible. During summer the photosynthesis parameters are constrained by water availability, soil water content and

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

Temporal variation and scaling of parameters for a monthly hydrologic model

Science.gov (United States)

Deng, Chao; Liu, Pan; Wang, Dingbao; Wang, Weiguang

2018-03-01

The temporal variation of model parameters is affected by the catchment conditions and has a significant impact on hydrological simulation. This study aims to evaluate the seasonality and downscaling of model parameter across time scales based on monthly and mean annual water balance models with a common model framework. Two parameters of the monthly model, i.e., k and m, are assumed to be time-variant at different months. Based on the hydrological data set from 121 MOPEX catchments in the United States, we firstly analyzed the correlation between parameters (k and m) and catchment properties (NDVI and frequency of rainfall events, α). The results show that parameter k is positively correlated with NDVI or α, while the correlation is opposite for parameter m, indicating that precipitation and vegetation affect monthly water balance by controlling temporal variation of parameters k and m. The multiple linear regression is then used to fit the relationship between ε and the means and coefficient of variations of parameters k and m. Based on the empirical equation and the correlations between the time-variant parameters and NDVI, the mean annual parameter ε is downscaled to monthly k and m. The results show that it has lower NSEs than these from model with time-variant k and m being calibrated through SCE-UA, while for several study catchments, it has higher NSEs than that of the model with constant parameters. The proposed method is feasible and provides a useful tool for temporal scaling of model parameter.

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

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

An improved state-parameter analysis of ecosystem models using data assimilation

Science.gov (United States)

Chen, M.; Liu, S.; Tieszen, L.L.; Hollinger, D.Y.

2008-01-01

Much of the effort spent in developing data assimilation methods for carbon dynamics analysis has focused on estimating optimal values for either model parameters or state variables. The main weakness of estimating parameter values alone (i.e., without considering state variables) is that all errors from input, output, and model structure are attributed to model parameter uncertainties. On the other hand, the accuracy of estimating state variables may be lowered if the temporal evolution of parameter values is not incorporated. This research develops a smoothed ensemble Kalman filter (SEnKF) by combining ensemble Kalman filter with kernel smoothing technique. SEnKF has following characteristics: (1) to estimate simultaneously the model states and parameters through concatenating unknown parameters and state variables into a joint state vector; (2) to mitigate dramatic, sudden changes of parameter values in parameter sampling and parameter evolution process, and control narrowing of parameter variance which results in filter divergence through adjusting smoothing factor in kernel smoothing algorithm; (3) to assimilate recursively data into the model and thus detect possible time variation of parameters; and (4) to address properly various sources of uncertainties stemming from input, output and parameter uncertainties. The SEnKF is tested by assimilating observed fluxes of carbon dioxide and environmental driving factor data from an AmeriFlux forest station located near Howland, Maine, USA, into a partition eddy flux model. Our analysis demonstrates that model parameters, such as light use efficiency, respiration coefficients, minimum and optimum temperatures for photosynthetic activity, and others, are highly constrained by eddy flux data at daily-to-seasonal time scales. The SEnKF stabilizes parameter values quickly regardless of the initial values of the parameters. Potential ecosystem light use efficiency demonstrates a strong seasonality. Results show that the